QM/MM with Force Mixing and massive Adaptive Langevin thermostat
Lauri Himanen
lauri.... at gmail.com
Wed Mar 4 12:19:18 UTC 2015
I started building a QM/MM calculation with force mixing and a massive
adaptive Langevin thermostat. I managed to build a simulation that ran fine
for a while, but then crashed with error:
***************************************************************************
*** 16:25:44 ERRORL2 in qmmm_update:copy_wiener_process processor 0 ::
***
*** err=-300 condition FAILED at line 223
***
***************************************************************************
In the attachments you can find a very simple example, which produces the
error after 217 MD steps. It is based on the regression test
"tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp", with only the
cutoff increased and the REFTRAJ replaced by a NVT ensemble with a massive
adaptive Langevin thermostat.
I also tested the same setup with a massive Nose-Hoover chain thermostat
instead, and that seems to run fine (at least it succesfully runs 10 times
as long).
I would like to know if someone can reproduce this error on a different
machine and if someone has an idea on what is causing it...
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# these basis sets are only intended for testing and finding bugs, they do *not* make any sense for other calculations
#
H DZ-ANO
2
1 0 0 8 3
188.6144500000 0.0009639000 -0.0013119000 0.0024224000
28.2765960000 0.0074920000 -0.0103451000 0.0203382000
6.4248300000 0.0375954000 -0.0504953000 0.0896394000
1.8150410000 0.1433950000 -0.2073855000 0.4422907000
0.5910630000 0.3486363000 -0.4350885000 0.5757144000
0.2121490000 0.4382974000 -0.0247297000 -0.9802890000
0.0798910000 0.1651066000 0.3225260000 -0.6721538000
0.0279620000 0.0210229000 0.7072754000 1.1417685000
2 1 1 4 2
2.3050000000 0.1127902000 -0.2108688000
0.8067500000 0.4185075000 -0.5943796000
0.2823620000 0.4700077000 0.0896889000
0.0988270000 0.1826260000 0.8611634000
#
O DZ-ANO
3
1 0 0 14 4
105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000
15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000
3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000
987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000
315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000
111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000
42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000
17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000
7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000
3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000
1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000
0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000
0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000
0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000
2 1 1 9 3
200.0000000000 0.0008933000 -0.0008384000 0.0012618000
46.5333670000 0.0073690000 -0.0068491000 0.0111628000
14.6218090000 0.0349392000 -0.0328505000 0.0518316000
5.3130640000 0.1152985000 -0.1100060000 0.1978845000
2.1025250000 0.2583231000 -0.3135263000 0.5707652000
0.8502230000 0.3696231000 -0.3196011000 -0.1789291000
0.3375970000 0.3238789000 0.2217243000 -0.8982077000
0.1288920000 0.1467989000 0.5622616000 0.2666643000
0.0451120000 0.0336127000 0.3013251000 0.6258994000
3 2 2 4 2
3.7500000000 0.1284934000 -0.2182055000
1.3125000000 0.5211884000 -0.4817695000
0.4593750000 0.4345784000 0.1357595000
0.1607810000 0.1457409000 0.8297734000
#
Si DZ-ANO
4
1 0 0 17 5
250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800
35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500
10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200
3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800
1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200
548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300
219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000
88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000
36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100
14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100
6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000
2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000
1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000
0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000
0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000
0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600
0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000
2 1 1 12 4
843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000
204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000
72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000
27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000
11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000
4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000
1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000
0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800
0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000
0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000
0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000
0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000
3 2 2 5 2
2.0105333000 0.0222105100 -0.0019527000
0.7910981000 0.1035698000 0.1535609200
0.3112787000 0.5081316400 0.4895933200
0.1224809000 0.3511753500 0.1138756000
0.0489924000 0.2507112700 -0.9848990000
4 3 3 2 1
0.8000000000 0.7000000000
0.3000000000 0.4000000000
#
################################################################################
#
# DZVP basis sets for allelectron calculations
#
# Segmented contraction
#
################################################################################
#
H (41) DZV-ALLELECTRON DZV-ALL
2
1 0 0 4 1
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
2 0 0 1 1
0.1541100000 1.0000000000
#
H (41/1) DZVP-ALLELECTRON DZVP-ALL
3
1 0 0 4 1
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
2 0 0 1 1
0.1541100000 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He (51) DZV-ALLELECTRON DZV-ALL
2
1 0 0 5 1
221.3880300000 0.0027491019
33.2619660000 0.0208657650
7.5616549000 0.0970588380
2.0855990000 0.2807288500
0.6143391600 0.4742218300
2 0 0 1 1
0.1829212000 0.3055012900
#
He (51/1) DZVP-ALLELECTRON DZVP-ALL
3
1 0 0 5 1
221.3880300000 0.0027491019
33.2619660000 0.0208657650
7.5616549000 0.0970588380
2.0855990000 0.2807288500
0.6143391600 0.4742218300
2 0 0 1 1
0.1829212000 0.3055012900
2 1 1 1 1
0.7000000000 1.0000000000
#
Li (6111/311) DZVP-ALLELECTRON DZVP-ALL
7
1 0 0 6 1
605.7054000000 0.0022800000
90.8609100000 0.0174600000
20.6312700000 0.0834000000
5.7384460000 0.2607400000
1.7515260000 0.4726300000
0.5463901000 0.3090700000
2 0 0 1 1
0.8427234000 1.0000000000
3 0 0 1 1
0.0674483300 1.0000000000
4 0 0 1 1
0.0253733200 1.0000000000
2 1 1 3 1
2.7700000000 0.0119900000
0.6300000000 0.0543800000
0.1850000000 0.1724600000
3 1 1 1 1
0.0544000000 1.0000000000
4 1 1 1 1
0.0160000000 1.0000000000
#
Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
5
1 0 0 6 1
605.7054000000 -0.0022870220
90.8609100000 -0.0174528000
20.6312700000 -0.0836970200
5.7384460000 -0.2597485000
1.7515260000 -0.4794613000
0.5463901000 -0.3233006000
2 0 0 2 1
0.8427234000 0.0748609200
0.0674483300 -0.6546490000
3 0 0 1 1
0.0253733200 1.0000000000
2 1 1 1 1
0.0773000000 1.0000000000
3 2 2 1 1
0.1220000000 1.0000000000
#
Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL
5
1 0 0 6 1
1203.4140000000 0.0020504250
180.2457000000 0.0157077700
40.8000500000 0.0768315300
11.3365400000 0.2480252000
3.5034830000 0.4798452000
1.1091220000 0.3371459000
2 0 0 2 1
1.9593420000 -0.0750455400
0.1652013000 0.5813557000
3 0 0 1 1
0.0552207800 1.0000000000
2 1 1 1 1
0.1500000000 1.0000000000
3 2 2 1 1
0.2500000000 1.0000000000
#
B (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
1915.1670000000 -0.0020395200
287.1831000000 -0.0155965800
65.1571700000 -0.0762442400
18.1958300000 -0.2479244000
5.7015380000 -0.4790823000
1.8438370000 -0.3352953000
2 0 0 2 1
3.4914300000 0.0774223700
0.3050560000 -0.5741239000
3 0 0 1 1
0.0964865000 1.0000000000
2 1 1 4 1
11.6874200000 0.0150861200
2.6307750000 0.0888157000
0.7442269000 0.2903682000
0.2304761000 0.4994433000
3 1 1 1 1
0.0699380500 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
2808.0640000000 0.0020178300
421.1383000000 0.0154332000
95.5866200000 0.0755815500
26.7390000000 0.2478282000
8.4328270000 0.4793725000
2.7605820000 0.3338344000
2 0 0 2 1
5.4470040000 -0.0778407700
0.4792422000 0.5689560000
3 0 0 1 1
0.1461565000 1.0000000000
2 1 1 4 1
18.1308500000 0.0158547300
4.0998830000 0.0956827700
1.1858370000 0.3049119000
0.3685974000 0.4935017000
3 1 1 1 1
0.1097200000 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
3845.4150000000 0.0020186080
577.5332000000 0.0154077600
131.3198000000 0.0753714000
36.8237800000 0.2482122000
11.6701200000 0.4798274000
3.8542600000 0.3318012000
2 0 0 2 1
7.8295610000 -0.0776668700
0.6877351000 0.5654598000
3 0 0 1 1
0.2040388000 1.0000000000
2 1 1 4 1
26.8098400000 0.0154663100
6.0681540000 0.0964396800
1.7676260000 0.3083610000
0.5466728000 0.4911597000
3 1 1 1 1
0.1587289000 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
5222.9020000000 -0.0019363720
782.5399000000 -0.0148506700
177.2674000000 -0.0733187000
49.5166900000 -0.2451162000
15.6664400000 -0.4802847000
5.1793600000 -0.3359427000
2 0 0 2 1
10.6014400000 0.0788058200
0.9423171000 -0.5676952000
3 0 0 1 1
0.2774746000 1.0000000000
2 1 1 4 1
33.4241300000 0.0175603300
7.6221710000 0.1076300000
2.2382090000 0.3235255000
0.6867300000 0.4832229000
3 1 1 1 1
0.1938135000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
6384.7140000000 -0.0020301590
958.8865000000 -0.0154981000
218.1901000000 -0.0757786900
61.3647300000 -0.2502724000
19.6029000000 -0.4801086000
6.5648830000 -0.3271614000
2 0 0 2 1
13.8106900000 0.0790706600
1.2298670000 -0.5681216000
3 0 0 1 1
0.3584713000 1.0000000000
2 1 1 4 1
42.4699100000 0.0183170400
9.7138810000 0.1124513000
2.8640390000 0.3297771000
0.8746054000 0.4799772000
3 1 1 1 1
0.2425071000 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
7883.8260000000 0.0020374790
1184.4060000000 0.0155468100
269.6731000000 0.0759637700
75.9416500000 0.2511027000
24.3210900000 0.4804765000
8.1832560000 0.3251142000
2 0 0 2 1
17.4495200000 -0.0790099700
1.5516320000 0.5676274000
3 0 0 1 1
0.4476986000 1.0000000000
2 1 1 4 1
52.9038100000 0.0187910600
12.1233600000 0.1157605000
3.5859220000 0.3342627000
1.0921630000 0.4778038000
3 1 1 1 1
0.2994419000 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
9911.9960000000 0.0019500000
1487.4550000000 0.0148800000
337.9539000000 0.0732600000
94.9139500000 0.2450700000
30.3415000000 0.4787800000
10.1908400000 0.3327300000
2 0 0 3 1
21.2296500000 -0.0917500000
1.9804180000 0.5721000000
0.6188824000 0.4550100000
3 0 0 2 1
0.6991738000 -0.1150200000
0.0618270500 0.6934500000
4 0 0 1 1
0.0237274100 1.0000000000
2 1 1 5 1
73.0853100000 -0.0165900000
16.8645600000 -0.1059900000
5.0553910000 -0.3220200000
1.5920210000 -0.4903600000
0.4702690000 -0.3121800000
3 1 1 2 1
0.1700000000 0.0412900000
0.0647000000 0.4041200000
4 1 1 1 1
0.0170000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
8
1 0 0 6 1
9911.9960000000 0.0019504590
1487.4550000000 0.0149171200
337.9539000000 0.0734165800
94.9139500000 0.2456910000
30.3415000000 0.4795611000
10.1908400000 0.3337213000
2 0 0 3 1
21.2296500000 0.0823028800
1.9804180000 -0.5608480000
0.6188824000 -0.5224378000
3 0 0 2 1
0.6991738000 0.0920975500
0.0618270500 -0.6708252000
4 0 0 1 1
0.0237274100 1.0000000000
2 1 1 4 1
73.0853100000 0.0167176300
16.8645600000 0.1065395000
5.0553910000 0.3242217000
1.5920210000 0.4891362000
3 1 1 1 1
0.4702690000 1.0000000000
4 1 1 1 1
0.0647000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
12436.6700000000 -0.0018333240
1862.2230000000 -0.0140828100
421.3745000000 -0.0700956200
117.6930000000 -0.2387718000
37.4314500000 -0.4787377000
12.5054900000 -0.3447773000
2 0 0 3 1
25.4514000000 0.0852139700
2.4528770000 -0.5646916000
0.8051333000 -0.5157275000
3 0 0 2 1
1.0820080000 -0.1113334000
0.1083340000 0.6481452000
4 0 0 1 1
0.0399073500 1.0000000000
2 1 1 4 1
92.4632200000 0.0162715700
21.5017700000 0.1045630000
6.5374420000 0.3224328000
2.1180810000 0.4940399000
3 1 1 1 1
0.6583148000 1.0000000000
4 1 1 1 1
0.1061000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
14724.4500000000 0.0018181970
2205.4630000000 0.0139580500
499.3021000000 0.0695009200
139.5901000000 0.2371061000
44.4922800000 0.4776104000
14.9056900000 0.3476339000
2 0 0 3 1
30.0750700000 -0.0878851200
2.9838330000 0.5677370000
1.0209900000 0.5105008000
3 0 0 2 1
1.4927790000 0.1341424000
0.1692291000 -0.6656758000
4 0 0 1 1
0.0617449100 1.0000000000
2 1 1 5 1
127.9161000000 0.0133024200
29.7767800000 0.0896709600
9.0917390000 0.2981308000
3.0009870000 0.4962628000
0.9695584000 0.3301450000
3 1 1 2 1
0.3756001000 0.2050982000
0.1250989000 0.5518101000
4 1 1 1 1
0.0417398100 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
17268.5800000000 -0.0017973950
2586.6510000000 -0.0137970400
585.6364000000 -0.0687807200
163.7736000000 -0.2352508000
52.2670300000 -0.4766194000
17.5416800000 -0.3507726000
2 0 0 3 1
35.1241400000 0.0902137000
3.5654230000 -0.5722548000
1.2591470000 -0.5045537000
3 0 0 2 1
1.9470140000 -0.1508352000
0.2367573000 0.6745594000
4 0 0 1 1
0.0858966400 1.0000000000
2 1 1 5 1
159.6817000000 -0.0123932000
37.2581700000 -0.0850800400
11.4382500000 -0.2905513000
3.8278340000 -0.4985588000
1.2679000000 -0.3325624000
3 1 1 2 1
0.5344095000 -0.2264369000
0.1829031000 -0.5553035000
4 1 1 1 1
0.0617872600 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
20024.9400000000 -0.0017787230
2999.4410000000 -0.0136540700
679.0868000000 -0.0681441600
189.9439000000 -0.2336137000
60.6834800000 -0.4757401000
20.3982300000 -0.3535470000
2 0 0 3 1
40.5941600000 -0.0922427200
4.1972190000 0.5774677000
1.5192950000 0.4983773000
3 0 0 2 1
2.4458590000 0.1631695000
0.3116159000 -0.6787174000
4 0 0 1 1
0.1120101000 1.0000000000
2 1 1 5 1
195.3994000000 -0.0116298200
45.6667500000 -0.0811413200
14.0730700000 -0.2837707000
4.7572430000 -0.5004074000
1.6035060000 -0.3357758000
3 1 1 2 1
0.7039432000 -0.2471697000
0.2451145000 -0.5552025000
4 1 1 1 1
0.0831324000 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
23050.0700000000 -0.0017566500
3451.8660000000 -0.0134893800
781.2787000000 -0.0674324900
218.4765000000 -0.2318604000
69.8326300000 -0.4749416000
23.4948000000 -0.3564992000
2 0 0 3 1
46.4823800000 -0.0940421700
4.8807490000 0.5828881000
1.8014760000 0.4923262000
3 0 0 2 1
2.9778040000 0.1731553000
0.3942510000 -0.6854363000
4 0 0 1 1
0.1417028000 1.0000000000
2 1 1 5 1
231.3313000000 0.0112789100
54.1461600000 0.0794256900
16.7576200000 0.2808799000
5.7193200000 0.5020190000
1.9560350000 0.3344146000
3 1 1 2 1
0.8955913000 0.2646811000
0.3094227000 0.5496127000
4 1 1 1 1
0.1021157000 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
26351.4600000000 0.0017324290
3945.0570000000 0.0133109400
892.4384000000 0.0666748300
249.4174000000 0.2300506000
79.7215700000 0.4742307000
26.8311400000 0.3595240000
2 0 0 3 1
52.7853000000 -0.0956295900
5.6156430000 0.5880840000
2.1059080000 0.4866982000
3 0 0 2 1
3.5586150000 0.1806891000
0.4847981000 -0.6884829000
4 0 0 1 1
0.1733310000 1.0000000000
2 1 1 5 1
271.0782000000 -0.0109256700
63.5472100000 -0.0775909100
19.7371100000 -0.2775159000
6.7889940000 -0.5031933000
2.3480300000 -0.3348426000
3 1 1 2 1
1.1066860000 -0.2765381000
0.3829680000 -0.5466768000
4 1 1 1 1
0.1251133000 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
29505.7700000000 -0.0017375040
4419.2160000000 -0.0133380900
1000.5770000000 -0.0667249100
280.0380000000 -0.2298887000
89.7120800000 -0.4735744000
30.2798800000 -0.3599160000
2 0 0 3 1
59.5144000000 0.0970257400
6.3997780000 -0.5933987000
2.4314710000 -0.4810804000
3 0 0 2 1
4.1875360000 -0.1864000000
0.5832562000 0.6895689000
4 0 0 1 1
0.2071081000 1.0000000000
2 1 1 5 1
313.0218000000 0.0106753000
73.4872300000 0.0763095300
22.8979900000 0.2751271000
7.9322150000 0.5040719000
2.7702700000 0.3346271000
3 1 1 2 1
1.3318950000 0.2877000000
0.4618615000 0.5447527000
4 1 1 1 1
0.1502194000 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL
10
1 0 0 6 1
33078.6500000000 0.0017266760
4954.9020000000 0.0132514200
1122.1310000000 0.0663142300
314.2081000000 0.2286724000
100.7763000000 0.4726698000
34.0613500000 0.3621416000
2 0 0 3 1
66.6029300000 -0.0984506600
7.2644560000 0.5941619000
2.8036790000 0.4799139000
3 0 0 3 1
4.8324390000 0.1972709000
0.7058188000 -0.6956473000
0.2697520000 -0.4228781000
4 0 0 2 1
0.3533535000 -0.1246783000
0.0420916300 0.7383633000
5 0 0 1 1
0.0174484800 1.0000000000
2 1 1 5 1
367.5115000000 -0.0100333200
86.2608600000 -0.0727348400
26.8979700000 -0.2679043000
9.3541250000 -0.5038367000
3.2920580000 -0.3426224000
3 1 1 2 1
1.6209190000 -0.2952722000
0.5872493000 -0.5563566000
4 1 1 1 1
0.2046941000 1.0000000000
5 1 1 1 1
0.0408000000 1.0000000000
3 2 2 1 1
0.0741000000 1.0000000000
#
Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
10
1 0 0 6 1
80289.6200000000 -0.0016562160
12027.3400000000 -0.0127092500
2724.2580000000 -0.0638517700
763.5617000000 -0.2221154000
246.0646000000 -0.4686049000
83.8683600000 -0.3733793000
2 0 0 3 1
161.7973000000 0.1066759000
18.7253700000 -0.6245943000
7.6364160000 -0.4496724000
3 0 0 3 1
14.1508300000 -0.2198077000
2.2528310000 0.7108760000
0.8644886000 0.4206572000
4 0 0 2 1
1.2230960000 0.1303169000
0.1429771000 -0.5708601000
5 0 0 1 1
0.0504603300 1.0000000000
2 1 1 5 1
1002.9740000000 0.0089143100
236.6253000000 0.0669704300
74.8923200000 0.2584147000
26.9312500000 0.5070620000
9.9267760000 0.3407511000
3 1 1 3 1
5.3446650000 0.3313745000
2.0247480000 0.5459871000
0.7366331000 0.2494767000
4 1 1 1 1
0.1410000000 1.0000000000
3 2 2 4 1
31.8126700000 -0.0668891400
8.6058710000 -0.2907401000
2.6093410000 -0.4984195000
0.6852135000 -0.4697251000
4 2 2 1 1
0.1100000000 1.0000000000
#
Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
10
1 0 0 6 1
80289.6200000000 0.0016500000
12027.3400000000 0.0127400000
2724.2580000000 0.0634300000
763.5617000000 0.2238400000
246.0646000000 0.4469700000
83.8683600000 0.3432300000
2 0 0 3 1
161.7973000000 -0.0836100000
18.7253700000 0.7573900000
7.6364160000 0.5060700000
3 0 0 3 1
14.1508300000 -0.1441800000
2.2528310000 0.8250000000
0.8644886000 0.4798900000
4 0 0 2 1
1.2230960000 -0.0785900000
0.1429771000 0.5949100000
5 0 0 1 1
0.0504603300 1.0000000000
2 1 1 5 1
1002.9740000000 0.0089100000
236.6253000000 0.0666800000
74.8923200000 0.2569800000
26.9312500000 0.5058100000
9.9267760000 0.3376600000
3 1 1 3 1
5.3446650000 0.3484300000
2.0247480000 0.5954700000
0.7366331000 0.2609100000
4 1 1 1 1
0.1410000000 1.0000000000
3 2 2 4 1
31.8126700000 0.0636900000
8.6058710000 0.2755200000
2.6093410000 0.4756400000
0.6852135000 0.4480200000
4 2 2 1 1
0.1100000000 1.0000000000
#
Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL
13
1 0 0 6 1
80289.6200000000 0.0016500000
12027.3400000000 0.0127400000
2724.2580000000 0.0634300000
763.5617000000 0.2238400000
246.0646000000 0.4469700000
83.8683600000 0.3432300000
2 0 0 3 1
161.7973000000 -0.0836100000
18.7253700000 0.7573900000
7.6364160000 0.5060700000
3 0 0 3 1
14.1508300000 -0.1441800000
2.2528310000 0.8250000000
0.8644886000 0.4798900000
4 0 0 1 1
1.2230960000 1.0000000000
5 0 0 1 1
0.1429771000 1.0000000000
6 0 0 1 1
0.0504603300 1.0000000000
2 1 1 5 1
1002.9740000000 0.0089100000
236.6253000000 0.0666800000
74.8923200000 0.2569800000
26.9312500000 0.5058100000
9.9267760000 0.3376600000
3 1 1 2 1
5.3446650000 0.3484300000
2.0247480000 0.5954700000
4 1 1 1 1
0.7366331000 1.0000000000
5 1 1 1 1
0.1410000000 1.0000000000
3 2 2 3 1
31.8126700000 0.0636900000
8.6058710000 0.2755200000
2.6093410000 0.4756400000
4 2 2 1 1
0.6852135000 1.0000000000
5 2 2 1 1
0.1100000000 1.0000000000
#
Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
10
1 0 0 6 1
82904.2200000000 -0.0017313190
12444.2300000000 -0.0132328300
2829.8530000000 -0.0658900700
797.8929000000 -0.2261988000
259.0647000000 -0.4683912000
89.0795100000 -0.3669156000
2 0 0 3 1
173.6817000000 -0.1071624000
20.1665000000 0.6264982000
8.2470820000 0.4478206000
3 0 0 3 1
15.3165800000 -0.2212375000
2.4557490000 0.7091911000
0.9548777000 0.4224147000
4 0 0 2 1
1.4100030000 -0.1404652000
0.1693441000 0.6012745000
5 0 0 1 1
0.0592210000 1.0000000000
2 1 1 5 1
1085.1780000000 0.0088260260
256.1809000000 0.0664454900
81.1402500000 0.2574246000
29.2225200000 0.5071455000
10.7937000000 0.3414356000
3 1 1 3 1
5.8412900000 0.3312126000
2.2263660000 0.5463760000
0.8211640000 0.2468144000
4 1 1 1 1
0.1690000000 1.0000000000
3 2 2 4 1
38.0934700000 -0.0606966400
10.4237600000 -0.2760500000
3.2532520000 -0.4982638000
0.9097528000 -0.4689898000
4 2 2 1 1
0.1720000000 1.0000000000
#
Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL
11
1 0 0 6 1
115354.1000000000 0.0016893780
17308.3900000000 0.0129218500
3932.8540000000 0.0645566100
1107.7720000000 0.2228721000
359.6334000000 0.4668337000
123.6999000000 0.3726870000
2 0 0 3 1
239.1218000000 0.1093640000
28.2681300000 -0.6294377000
11.7505700000 -0.4449871000
3 0 0 3 1
21.8299600000 0.2318734000
3.6088260000 -0.7272457000
1.5164870000 -0.4055866000
4 0 0 2 1
2.5209370000 0.2202626000
0.4093415000 -0.7163121000
5 0 0 1 1
0.1530953000 1.0000000000
2 1 1 5 1
1580.3740000000 0.0081757200
373.0976000000 0.0625525000
118.3523000000 0.2484745000
42.8589600000 0.5054137000
15.9778700000 0.3523443000
3 1 1 3 1
8.7533270000 0.3283504000
3.5160330000 0.5437991000
1.4307380000 0.2357859000
4 1 1 2 1
0.7091507000 -0.3244162000
0.2656835000 -0.5395416000
5 1 1 1 1
0.0943995000 1.0000000000
3 2 2 4 1
61.5144200000 0.0595776800
17.1619800000 0.2843781000
5.5384710000 0.5281856000
1.6848170000 0.4047724000
4 2 2 1 1
0.3620000000 1.0000000000
#
################################################################################
#
# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
# exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H DZV-ALL-PADE
1
1 0 0 5 2
47.6766821949 -0.0039912598 0.0000000000
7.2138252786 -0.0254871433 0.0000000000
1.6553477814 -0.1498103667 0.0000000000
0.4620756821 -0.2465524925 0.0000000000
0.1633279056 -0.6895969065 1.0000000000
#
H DZVP-ALL-PADE
2
1 0 0 5 2
47.6766821949 -0.0039912598 0.0000000000
7.2138252786 -0.0254871433 0.0000000000
1.6553477814 -0.1498103667 0.0000000000
0.4620756821 -0.2465524925 0.0000000000
0.1633279056 -0.6895969065 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He DZV-ALL-PADE
1
1 0 0 6 2
204.6501154200 0.0030044482 0.0000000000
31.4140748450 0.0221284099 0.0000000000
7.2438462856 0.1007469582 0.0000000000
2.0171174742 0.2853415709 0.0000000000
0.5990792530 0.4724594508 0.0000000000
0.1799489287 0.2977187692 1.0000000000
#
He DZVP-ALL-PADE
2
1 0 0 6 2
204.6501154200 0.0030044482 0.0000000000
31.4140748450 0.0221284099 0.0000000000
7.2438462856 0.1007469582 0.0000000000
2.0171174742 0.2853415709 0.0000000000
0.5990792530 0.4724594508 0.0000000000
0.1799489287 0.2977187692 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
Li DZV-ALL-PADE
1
1 0 0 9 3
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000
212.3358889800 -0.0061171237 0.0010947690 0.0000000000
48.4297216336 -0.0308807676 0.0055808506 0.0000000000
13.7257942708 -0.1130599452 0.0210246402 0.0000000000
4.3982155076 -0.2859257427 0.0578894771 0.0000000000
1.4963572281 -0.4501773541 0.1151205889 0.0000000000
0.5121133007 -0.2748376742 0.1143680207 0.0000000000
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000
0.0269341112 0.0043968126 -0.5468255164 1.0000000000
#
Li DZVP-ALL-PADE
1
1 0 1 9 3 1
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000
212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000
48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000
13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000
4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000
1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000
0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000
0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000
#
Be DZV-ALL-PADE
1
1 0 0 9 3
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000
425.9069835160 -0.0054237190 0.0011215974 0.0000000000
96.6806600316 -0.0277505669 0.0057055932 0.0000000000
27.2706499785 -0.1041047062 0.0225470947 0.0000000000
8.7532305131 -0.2746537186 0.0630242360 0.0000000000
3.0282645637 -0.4478941550 0.1362247299 0.0000000000
1.0653214420 -0.2921373841 0.1257746042 0.0000000000
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000
0.0597629783 0.0044284677 -0.5743277205 1.0000000000
#
Be DZVP-ALL-PADE
1
1 0 1 9 3 1
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000
425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000
96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000
27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000
8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000
3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000
1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000
0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000
#
B DZVP-ALL-PADE
2
1 0 1 9 3 3
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000
0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000
0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C DZVP-ALL-PADE
2
1 0 1 9 3 3
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000
0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000
0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N DZVP-ALL-PADE
2
1 0 1 9 3 3
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000
0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000
0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O DZVP-ALL-PADE
2
1 0 1 9 3 3
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000
0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000
0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F DZVP-ALL-PADE
2
1 0 1 9 3 3
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000
1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000
0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne DZVP-ALL-PADE
2
1 0 1 9 3 3
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000
1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000
0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na DZVP-ALL-PADE
2
1 0 1 12 4 4
21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000
103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000
37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000
14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000
5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000
2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000
0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000
0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000
0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg DZVP-ALL-PADE
2
1 0 1 12 4 4
24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000
97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000
35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000
13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000
5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000
1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000
0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000
0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000
0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Al DZVP-ALL-PADE
2
1 0 1 12 4 4
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si DZVP-ALL-PADE
2
1 0 1 12 4 4
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P DZVP-ALL-PADE
2
1 0 1 12 4 4
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000
0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S DZVP-ALL-PADE
2
1 0 1 12 4 4
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl DZVP-ALL-PADE
2
1 0 1 12 4 4
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar DZVP-ALL-PADE
2
1 0 1 12 4 4
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
################################################################################
#
# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
# exchange-correlation functional
#
# Shared exponents (family basis sets)
#
# NEW
#
################################################################################
#
H DZV-ALL-PADE-NEW
1
1 0 0 5 2
47.6766821949 -0.0039912598 0.0000000000
7.2138252786 -0.0254871433 0.0000000000
1.6553477814 -0.1498103667 0.0000000000
0.4620756821 -0.2465524925 0.0000000000
0.1633279056 -0.6895969065 1.0000000000
#
H DZVP-ALL-PADE-NEW
2
1 0 0 5 2
47.6766821949 -0.0039912598 0.0000000000
7.2138252786 -0.0254871433 0.0000000000
1.6553477814 -0.1498103667 0.0000000000
0.4620756821 -0.2465524925 0.0000000000
0.1633279056 -0.6895969065 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He DZV-ALL-PADE-NEW
1
1 0 0 6 2
204.6501154200 0.0030044482 0.0000000000
31.4140748450 0.0221284099 0.0000000000
7.2438462856 0.1007469582 0.0000000000
2.0171174742 0.2853415709 0.0000000000
0.5990792530 0.4724594508 0.0000000000
0.1799489287 0.2977187692 1.0000000000
#
He DZVP-ALL-PADE-NEW
2
1 0 0 6 2
204.6501154200 0.0030044482 0.0000000000
31.4140748450 0.0221284099 0.0000000000
7.2438462856 0.1007469582 0.0000000000
2.0171174742 0.2853415709 0.0000000000
0.5990792530 0.4724594508 0.0000000000
0.1799489287 0.2977187692 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
Li DZV-ALL-PADE-NEW
1
1 0 0 9 3
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000
212.3358889800 -0.0061171237 0.0010947690 0.0000000000
48.4297216336 -0.0308807676 0.0055808506 0.0000000000
13.7257942708 -0.1130599452 0.0210246402 0.0000000000
4.3982155076 -0.2859257427 0.0578894771 0.0000000000
1.4963572281 -0.4501773541 0.1151205889 0.0000000000
0.5121133007 -0.2748376742 0.1143680207 0.0000000000
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000
0.0269341112 0.0043968126 -0.5468255164 1.0000000000
#
Li DZVP-ALL-PADE-NEW
1
1 0 1 9 3 2
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000
212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000
48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000
13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000
4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000
1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000
0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000
0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000
#
Be DZV-ALL-PADE-NEW
1
1 0 0 9 3
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000
425.9069835160 -0.0054237190 0.0011215974 0.0000000000
96.6806600316 -0.0277505669 0.0057055932 0.0000000000
27.2706499785 -0.1041047062 0.0225470947 0.0000000000
8.7532305131 -0.2746537186 0.0630242360 0.0000000000
3.0282645637 -0.4478941550 0.1362247299 0.0000000000
1.0653214420 -0.2921373841 0.1257746042 0.0000000000
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000
0.0597629783 0.0044284677 -0.5743277205 1.0000000000
#
Be DZVP-ALL-PADE-NEW
1
1 0 1 9 3 2
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000
425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000
96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000
27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000
8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000
3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000
1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000
0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000
#
B DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000
0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000
0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000
0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000
0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
C DZVP-ALL-PADE-NEW-CONFINED
2
1 0 1 9 3 2
4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000
743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000
176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000
51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000
16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000
5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000
1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000
0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000
0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000
0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000
0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000
0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000
0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000
1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000
0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne DZVP-ALL-PADE-NEW
2
1 0 1 9 3 2
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000
1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000
0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000
3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000
985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000
302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000
103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000
37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000
14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000
5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000
2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000
0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000
0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000
0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000
296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000
97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000
35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000
13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000
5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000
1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000
0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 0.0000000000 0.0000000000
0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 1.0000000000 0.0000000000
0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Al DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
Si DZVP-ALL-PADE-NEW-CONFINED
2
1 0 1 12 4 3
34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000
5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000
437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000
145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000
52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000
20.1350286776 -0.3395538298 -0.1966123125 -0.0622802590 0.0000000000 -0.1384353363 0.0369505072 0.0000000000
7.7970699880 -0.0514349592 0.1015781624 0.0362142447 0.0000000000 -0.3280724073 0.0855552742 0.0000000000
3.0126365952 0.0007938866 0.6138991409 0.2684108647 0.0000000000 -0.4389286243 0.1342617724 0.0000000000
1.1536933283 0.0000152963 0.4217267721 0.3164997698 0.0000000000 -0.2544553578 -0.0014632113 0.0000000000
0.3215383280 -0.0000675058 0.0171213835 -0.5537569632 0.0000000000 -0.0222713737 -0.4583562382 0.0000000000
0.1132249636 0.0000282717 -0.0013106938 -0.6608856513 1.0000000000 0.0035467037 -0.6194427763 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000
0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar DZVP-ALL-PADE-NEW
2
1 0 1 12 4 3
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
################################################################################
#
# TZVP basis sets for allelectron calculations optimized for the PADE (LDA)
# exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H TZV-ALL-PADE
1
1 0 0 5 3
47.6766821949 -0.0039912598 0.0000000000 0.0000000000
7.2138252786 -0.0254871433 0.0000000000 0.0000000000
1.6553477814 -0.1498103667 0.0000000000 0.0000000000
0.4620756821 -0.2465524925 1.0000000000 0.0000000000
0.1633279056 -0.6895969065 0.0000000000 1.0000000000
#
H TZVP-ALL-PADE
2
1 0 0 5 3
47.6766821949 -0.0039912598 0.0000000000 0.0000000000
7.2138252786 -0.0254871433 0.0000000000 0.0000000000
1.6553477814 -0.1498103667 0.0000000000 0.0000000000
0.4620756821 -0.2465524925 1.0000000000 0.0000000000
0.1633279056 -0.6895969065 0.0000000000 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He TZV-ALL-PADE
1
1 0 0 6 3
204.6501154200 0.0030044482 0.0000000000 0.0000000000
31.4140748450 0.0221284099 0.0000000000 0.0000000000
7.2438462856 0.1007469582 0.0000000000 0.0000000000
2.0171174742 0.2853415709 0.0000000000 0.0000000000
0.5990792530 0.4724594508 1.0000000000 0.0000000000
0.1799489287 0.2977187692 0.0000000000 1.0000000000
#
He TZVP-ALL-PADE
2
1 0 0 6 3
204.6501154200 0.0030044482 0.0000000000 0.0000000000
31.4140748450 0.0221284099 0.0000000000 0.0000000000
7.2438462856 0.1007469582 0.0000000000 0.0000000000
2.0171174742 0.2853415709 0.0000000000 0.0000000000
0.5990792530 0.4724594508 1.0000000000 0.0000000000
0.1799489287 0.2977187692 0.0000000000 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
B TZVP-ALL-PADE
2
1 0 1 9 4 3
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000
0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000
0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C TZVP-ALL-PADE
2
1 0 1 9 4 3
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000
0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000
0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N TZVP-ALL-PADE
2
1 0 1 9 4 3
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000
0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000
0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O TZVP-ALL-PADE
2
1 0 1 9 4 3
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000
0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000
0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F TZVP-ALL-PADE
2
1 0 1 9 4 3
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000
1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000
0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne TZVP-ALL-PADE
2
1 0 1 9 4 3
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000
1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000
0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Al TZVP-ALL-PADE
2
1 0 1 12 5 4
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si TZVP-ALL-PADE
2
1 0 1 12 5 4
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P TZVP-ALL-PADE
2
1 0 1 12 5 4
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000
0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S TZVP-ALL-PADE
2
1 0 1 12 5 4
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl TZVP-ALL-PADE
2
1 0 1 12 5 4
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar TZVP-ALL-PADE
2
1 0 1 12 5 4
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
################################################################################
#
# DZVP basis sets for allelectron calculations optimized for the BLYP
# (Becke-Lee-Yang-Parr) exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H DZV-ALL-BLYP
1
1 0 0 5 2
47.6766821949 -0.0043584463 0.0000000000
7.2138252786 -0.0280413054 0.0000000000
1.6553477814 -0.1607911988 0.0000000000
0.4620756821 -0.2616974130 0.0000000000
0.1633279056 -0.6663250351 1.0000000000
#
H DZVP-ALL-BLYP
2
1 0 0 5 2
47.6766821949 -0.0043584463 0.0000000000
7.2138252786 -0.0280413054 0.0000000000
1.6553477814 -0.1607911988 0.0000000000
0.4620756821 -0.2616974130 0.0000000000
0.1633279056 -0.6663250351 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
################################################################################
#
# TZVP basis sets for allelectron calculations optimized for the BLYP
# (Becke-Lee-Yang-Parr) exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
O TZVP-ALL-BLYP
2
1 0 1 9 4 3
8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000
8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000
2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000
0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000
0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F TZVP-ALL-BLYP
2
1 0 1 9 4 3
11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000
10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000
3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000
0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000
0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
################################################################################
#
# 6-31G* basis sets for allelectron calculations
#
################################################################################
#
H 6-31G*
2
1 0 0 3 1
18.7311369600 0.0334946043
2.8253943650 0.2347269535
0.6401216923 0.8137573262
2 0 0 1 1
0.1612777588 1.0000000000
#
He 6-31G*
2
1 0 0 3 1
38.4216340000 0.0237660000
5.7780300000 0.1546790000
1.2417740000 0.4696300000
2 0 0 1 1
0.2979640000 1.0000000000
#
Li 6-31G*
4
1 0 0 6 1
642.4189150000 0.0021426078
96.7985153000 0.0162088715
22.0911212000 0.0773155725
6.2010702500 0.2457860520
1.9351176800 0.4701890040
0.6367357890 0.3454708450
2 0 1 3 1 1
2.3249184080 -0.0350917459 0.0089415080
0.6324303556 -0.1912328440 0.1410094640
0.0790534347 1.0839878000 0.9453636950
3 0 1 1 1 1
0.0359619718 1.0000000000 1.0000000000
3 2 2 1 1
0.2000000000 1.0000000000
#
Be 6-31G*
4
1 0 0 6 1
1264.5856900000 0.0019447576
189.9368060000 0.0148350520
43.1590890000 0.0720905463
12.0986627000 0.2371541500
3.8063232200 0.4691986520
1.2728903000 0.3565202280
2 0 1 3 1 1
3.1964630980 -0.1126487290 0.0559801998
0.7478133038 -0.2295064090 0.2615506110
0.2199663302 1.1869167700 0.7939723390
3 0 1 1 1 1
0.0823099007 1.0000000000 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
B 6-31G*
4
1 0 0 6 1
2068.8822500000 0.0018662746
310.6495700000 0.0142514817
70.6830330000 0.0695516185
19.8610803000 0.2325729330
6.2993048400 0.4670787120
2.1270269700 0.3634314400
2 0 1 3 1 1
4.7279710710 -0.1303937970 0.0745975799
1.1903377360 -0.1307889510 0.3078466770
0.3594116829 1.1309444800 0.7434568340
3 0 1 1 1 1
0.1267512469 1.0000000000 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
C 6-31G*
4
1 0 0 6 1
3047.5248800000 0.0018347371
457.3695180000 0.0140373228
103.9486850000 0.0688426222
29.2101553000 0.2321844430
9.2866629600 0.4679413480
3.1639269600 0.3623119850
2 0 1 3 1 1
7.8682723500 -0.1193324200 0.0689990666
1.8812885400 -0.1608541520 0.3164239610
0.5442492580 1.1434564400 0.7443082910
3 0 1 1 1 1
0.1687144782 1.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
N 6-31G*
4
1 0 0 6 1
4173.5114600000 0.0018347722
627.4579110000 0.0139946270
142.9020930000 0.0685865518
40.2343293000 0.2322408730
12.8202129000 0.4690699480
4.3904370100 0.3604551990
2 0 1 3 1 1
11.6263618600 -0.1149611820 0.0675797439
2.7162798070 -0.1691174790 0.3239072960
0.7722183966 1.1458519500 0.7408951400
3 0 1 1 1 1
0.2120314975 1.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
O 6-31G*
4
1 0 0 6 1
5484.6716600000 0.0018310744
825.2349460000 0.0139501722
188.0469580000 0.0684450781
52.9645000000 0.2327143360
16.8975704000 0.4701928980
5.7996353400 0.3585208530
2 0 1 3 1 1
15.5396162500 -0.1107775490 0.0708742682
3.5999335860 -0.1480262620 0.3397528390
1.0137617500 1.1307670100 0.7271585770
3 0 1 1 1 1
0.2700058226 1.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F 6-31G*
4
1 0 0 6 1
7001.7130900000 0.0018196169
1051.3660900000 0.0139160796
239.2856900000 0.0684053245
67.3974453000 0.2331857600
21.5199573000 0.4712674390
7.4031013000 0.3566185460
2 0 1 3 1 1
20.8479528000 -0.1085069750 0.0716287243
4.8083083400 -0.1464516580 0.3459121030
1.3440698600 1.1286885800 0.7224699570
3 0 1 1 1 1
0.3581513930 1.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
Ne 6-31G*
4
1 0 0 6 1
8425.8515300000 0.0018843480
1268.5194000000 0.0143368994
289.6214140000 0.0701096233
81.8590040000 0.2373732660
26.2515079000 0.4730071260
9.0947205100 0.3484012410
2 0 1 3 1 1
26.5321310000 -0.1071182870 0.0719095885
6.1017550100 -0.1461638210 0.3495133720
1.6962715300 1.1277735000 0.7199405120
3 0 1 1 1 1
0.4458187000 1.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
Na 6-31G*
5
1 0 0 6 1
9993.2000000000 0.0019376600
1499.8900000000 0.0148070000
341.9510000000 0.0727055000
94.6796000000 0.2526290000
29.7345000000 0.4932420000
10.0063000000 0.3131690000
2 0 1 6 1 1
150.9630000000 -0.0035420800 0.0050016600
35.5878000000 -0.0439588000 0.0355109000
11.1683000000 -0.1097520000 0.1428250000
3.9020100000 0.1873980000 0.3386200000
1.3817700000 0.6466990000 0.4515790000
0.4663820000 0.3060580000 0.2732710000
3 0 1 3 1 1
0.4979660000 -0.2485030000 -0.0230225000
0.0843529000 -0.1317040000 0.9503590000
0.0666350000 1.2335200000 0.0598579000
4 0 1 1 1 1
0.0259544000 1.0000000000 1.0000000000
3 2 2 1 1
0.1750000000 1.0000000000
#
Mg 6-31G*
5
1 0 0 6 1
11722.8000000000 0.0019778300
1759.9300000000 0.0151140000
400.8460000000 0.0739108000
112.8070000000 0.2491910000
35.9997000000 0.4879280000
12.1828000000 0.3196620000
2 0 1 6 1 1
189.1800000000 -0.0032371700 0.0049281300
45.2119000000 -0.0410079000 0.0349888000
14.3563000000 -0.1126000000 0.1407250000
5.1388600000 0.1486330000 0.3336420000
1.9065200000 0.6164970000 0.4449400000
0.7058870000 0.3648290000 0.2692540000
3 0 1 3 1 1
0.9293400000 -0.2122900000 -0.0224192000
0.2690350000 -0.1079850000 0.1922710000
0.1173790000 1.1758400000 0.8461810000
4 0 1 1 1 1
0.0421061000 1.0000000000 1.0000000000
3 2 2 1 1
0.1750000000 1.0000000000
#
Al 6-31G*
5
1 0 0 6 1
13983.1000000000 0.0019426700
2098.7500000000 0.0148599000
477.7050000000 0.0728494000
134.3600000000 0.2468300000
42.8709000000 0.4872580000
14.5189000000 0.3234960000
2 0 1 6 1 1
239.6680000000 -0.0029261900 0.0046028500
57.4419000000 -0.0374083000 0.0331990000
18.2859000000 -0.1144870000 0.1362820000
6.5991400000 0.1156350000 0.3304760000
2.4904900000 0.6125950000 0.4491460000
0.9445450000 0.3937990000 0.2657040000
3 0 1 3 1 1
1.2779000000 -0.2276060000 -0.0175126000
0.3975900000 0.0014458300 0.2445330000
0.1600950000 1.0927900000 0.8049340000
4 0 1 1 1 1
0.0556577000 1.0000000000 1.0000000000
3 2 2 1 1
0.3250000000 1.0000000000
#
Si 6-31G*
5
1 0 0 6 1
16115.9000000000 0.0019594800
2425.5800000000 0.0149288000
553.8670000000 0.0728478000
156.3400000000 0.2461300000
50.0683000000 0.4859140000
17.0178000000 0.3250020000
2 0 1 6 1 1
292.7180000000 -0.0027809400 0.0044382600
69.8731000000 -0.0357146000 0.0326679000
22.3363000000 -0.1149850000 0.1347210000
8.1503900000 0.0935634000 0.3286780000
3.1345800000 0.6030170000 0.4496400000
1.2254300000 0.4189590000 0.2613720000
3 0 1 3 1 1
1.7273800000 -0.2446300000 -0.0177951000
0.5729220000 0.0043157200 0.2535390000
0.2221920000 1.0981800000 0.8006690000
4 0 1 1 1 1
0.0778369000 1.0000000000 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P 6-31G*
5
1 0 0 6 1
19413.3000000000 0.0018516000
2909.4200000000 0.0142062000
661.3640000000 0.0699995000
185.7590000000 0.2400790000
59.1943000000 0.4847620000
20.0310000000 0.3352000000
2 0 1 6 1 1
339.4780000000 -0.0027821700 0.0045646200
81.0101000000 -0.0360499000 0.0336936000
25.8780000000 -0.1166310000 0.1397550000
9.4522100000 0.0968328000 0.3393620000
3.6656600000 0.6144180000 0.4509210000
1.4674600000 0.4037980000 0.2385860000
3 0 1 3 1 1
2.1562300000 -0.2529230000 -0.0177653000
0.7489970000 0.0328517000 0.2740580000
0.2831450000 1.0812500000 0.7854210000
4 0 1 1 1 1
0.0998317000 1.0000000000 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S 6-31G*
5
1 0 0 6 1
21917.1000000000 0.0018692400
3301.4900000000 0.0142303000
754.1460000000 0.0696962000
212.7110000000 0.2384870000
67.9896000000 0.4833070000
23.0515000000 0.3380740000
2 0 1 6 1 1
423.7350000000 -0.0023767700 0.0040610100
100.7100000000 -0.0316930000 0.0306813000
32.1599000000 -0.1133170000 0.1304520000
11.8079000000 0.0560900000 0.3272050000
4.6311000000 0.5922550000 0.4528510000
1.8702500000 0.4550060000 0.2560420000
3 0 1 3 1 1
2.6158400000 -0.2503740000 -0.0145105000
0.9221670000 0.0669570000 0.3102630000
0.3412870000 1.0545100000 0.7544830000
4 0 1 1 1 1
0.1171670000 1.0000000000 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl 6-31G*
5
1 0 0 6 1
25180.1000000000 0.0018329600
3780.3500000000 0.0140342000
860.4740000000 0.0690974000
242.1450000000 0.2374520000
77.3349000000 0.4830340000
26.2470000000 0.3398560000
2 0 1 6 1 1
491.7650000000 -0.0022973900 0.0039894000
116.9840000000 -0.0307137000 0.0303177000
37.4153000000 -0.1125280000 0.1298800000
13.7834000000 0.0450163000 0.3279510000
5.4521500000 0.5893530000 0.4535270000
2.2258800000 0.4652060000 0.2521540000
3 0 1 3 1 1
3.1864900000 -0.2518270000 -0.0142993000
1.1442700000 0.0615890000 0.3235720000
0.4203770000 1.0601800000 0.7435070000
4 0 1 1 1 1
0.1426570000 1.0000000000 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar 6-31G*
5
1 0 0 6 1
28348.3000000000 0.0018252600
4257.6200000000 0.0139686000
969.8570000000 0.0687073000
273.2630000000 0.2362040000
87.3695000000 0.4822140000
29.6867000000 0.3420430000
2 0 1 6 1 1
575.8910000000 -0.0021597200 0.0038066500
136.8160000000 -0.0290775000 0.0292305000
43.8098000000 -0.1108270000 0.1264670000
16.2094000000 0.0276999000 0.3235100000
6.4608400000 0.5776130000 0.4548960000
2.6511400000 0.4886880000 0.2566300000
3 0 1 3 1 1
3.8602800000 -0.2555920000 -0.0159197000
1.4137300000 0.0378066000 0.3246460000
0.5166460000 1.0805600000 0.7439900000
4 0 1 1 1 1
0.1738880000 1.0000000000 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
################################################################################
#
# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA)
# exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H SZV-GTH-PADE
1
1 0 0 4 1
8.3744350009 -0.0238943732
1.8058681460 -0.1397943259
0.4852531032 -0.2530970874
0.1658235797 -0.6955307423
#
H DZV-GTH-PADE
1
1 0 0 4 2
8.3744350009 -0.0238943732 0.0000000000
1.8058681460 -0.1397943259 0.0000000000
0.4852531032 -0.2530970874 0.0000000000
0.1658235797 -0.6955307423 1.0000000000
#
H DZV-GTH-PADE-CONFINED
1
1 0 0 4 2
8.3744350009 -0.0283380594 0.0000000000
1.8058681460 -0.1333808815 0.0000000000
0.4852531032 -0.3995678166 0.0000000000
0.1658235797 -0.5531027153 1.0000000000
#
H DZVP-GTH-PADE
2
1 0 0 4 2
8.3744350009 -0.0238943732 0.0000000000
1.8058681460 -0.1397943259 0.0000000000
0.4852531032 -0.2530970874 0.0000000000
0.1658235797 -0.6955307423 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
H DZVP-GTH-PADE-CONFINED
2
1 0 0 4 2
8.3744350009 -0.0283380594 0.0000000000
1.8058681460 -0.1333808815 0.0000000000
0.4852531032 -0.3995678166 0.0000000000
0.1658235797 -0.5531027153 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He DZV-GTH-PADE
1
1 0 0 4 2
10.9449874915 -0.0753847695 0.0000000000
2.7220103814 -0.2478759473 0.0000000000
0.7380855468 -0.4844314598 0.0000000000
0.2044485380 -0.3633328585 1.0000000000
#
He DZVP-GTH-PADE
2
1 0 0 4 2
10.9449874915 -0.0753847695 0.0000000000
2.7220103814 -0.2478759473 0.0000000000
0.7380855468 -0.4844314598 0.0000000000
0.2044485380 -0.3633328585 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
Li DZV-GTH-PADE
1
1 0 0 6 3
9.0645724591 0.1412707699 -0.0257336579 0.0000000000
4.3479418841 0.2767295609 -0.0520596034 0.0000000000
1.4344377059 0.4501408198 -0.1264254986 0.0000000000
0.4969595308 0.2616803664 -0.1023799272 0.0000000000
0.0729934685 0.0116600998 0.5635942604 0.0000000000
0.0264321968 -0.0038582262 0.5289910438 1.0000000000
#
Li DZVP-GTH-PADE
1
1 0 1 6 3 3
9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000
#
Be DZV-GTH-PADE
1
1 0 0 6 3
16.1605993866 0.1059191045 -0.0252247893 0.0000000000
8.2781849385 0.3141963412 -0.0592178229 0.0000000000
2.7429504166 0.4327229195 -0.1590666667 0.0000000000
1.0050808492 0.2646169070 -0.0970095401 0.0000000000
0.1765058796 0.0128470696 0.5606449178 0.0000000000
0.0580428345 -0.0034490257 0.5479193518 1.0000000000
#
Be DZVP-GTH-PADE
1
1 0 1 6 3 3
16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000
#
B DZVP-GTH-PADE
2
2 0 1 4 2 2
2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000
0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000
0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000
0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C SZV-GTH-PADE
1
2 0 1 4 1 1
4.3362505404 0.1490793580 -0.0878122158
1.2881820646 -0.0292634544 -0.2775568334
0.4037764944 -0.6882043984 -0.4712287175
0.1187878168 -0.3964423560 -0.4058040746
#
C DZVP-GTH-PADE
2
2 0 1 4 2 2
4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000
1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000
0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000
0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
C DZVP-GTH-PADE-CONFINED
2
2 0 1 4 2 2
4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000
1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000
0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000
0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N SZV-GTH-PADE
1
2 0 1 4 1 1
6.1527081270 0.1506293354 -0.0950596846
1.8236453987 -0.0360069142 -0.2918844594
0.5676671941 -0.6942003416 -0.4739047963
0.1628232875 -0.3878973877 -0.3893444095
#
N DZVP-GTH-PADE
2
2 0 1 4 2 2
6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000
1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000
0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000
0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O SZV-GTH-PADE
1
2 0 1 4 1 1
8.3044042305 0.1510163077 -0.0995678047
2.4579452461 -0.0393193874 -0.3011430914
0.7597363524 -0.6971729792 -0.4750852730
0.2136387585 -0.3841125601 -0.3798775565
#
O DZVP-GTH-PADE
2
2 0 1 4 2 2
8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000
2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000
0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000
0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
O DZVP-GTH-PADE-CONFINED
2
2 0 1 4 2 2
8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000
2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000
0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000
0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F SZV-GTH-PADE
1
2 0 1 4 1 1
10.7079864789 0.1525178335 -0.1028649155
3.1757211287 -0.0450362306 -0.3085266108
0.9750975998 -0.6987425203 -0.4757649137
0.2701247513 -0.3801470840 -0.3724955108
#
F DZVP-GTH-PADE
2
2 0 1 4 2 2
10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000
3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000
0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000
0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne SZV-GTH-PADE
1
2 0 1 4 1 1
13.7594457910 0.1483426269 -0.1044040672
4.0425314051 -0.0356303947 -0.3108896070
1.2355194419 -0.7010725739 -0.4760215931
0.3367033579 -0.3841124763 -0.3721573833
#
Ne DZVP-GTH-PADE
2
2 0 1 4 2 2
13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000
4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000
1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000
0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na SZV-GTH-PADE
1
2 0 1 6 2 1
17.6699685720 -0.1362341108 0.0270952595 0.0791962955
6.9071803380 -0.0645881804 0.0098743015 0.2184099565
2.6099085380 0.3866064317 -0.0737148250 0.3764868181
0.9649711690 0.5971408467 -0.2186736173 0.3922334703
0.3400394180 0.1756759463 -0.0301109343 0.1808450956
0.0432486776 -0.0017104609 1.0388873735 0.0057698929
#
Na DZVP-GTH-PADE
2
2 0 1 6 3 3
17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000
6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000
2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000
0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000
0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000
0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE
2
2 0 1 6 3 3
28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000
11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000
4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000
1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000
0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000
0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Mg DZVP-GTH-PADE-q2
2
3 0 0 4 2
2.9198644211 -0.0025733539 0.0000000000
0.8049484892 0.2058124895 0.0000000000
0.1126554966 -0.6457766724 0.0000000000
0.0413625487 -0.4747074468 1.0000000000
3 1 1 1 1
0.2000000000 1.0000000000
#
Al DZVP-GTH-PADE
2
3 0 1 4 2 2
0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000
0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000
0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000
0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Al DZVP-GTH-PADE-CONFINED
2
3 0 1 4 2 2
0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000
0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000
0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000
0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si SZV-GTH-PADE
1
3 0 1 4 1 1
1.2032422345 0.3290350445 0.0474539126
0.4688409786 -0.2533118323 -0.2594473573
0.1679863234 -0.7870946277 -0.5440929303
0.0575619526 -0.1909898479 -0.3624010364
#
Si DZVP-GTH-PADE
2
3 0 1 4 2 2
1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000
0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000
0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000
0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
Si DZVP-GTH-PADE-CONFINED
2
3 0 1 4 2 2
1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000
0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000
0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000
0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P SZV-GTH-PADE
1
3 0 1 4 1 1
1.4961048190 0.3653028603 0.0816119465
0.7168717560 -0.2125795312 -0.2627452850
0.2411410649 -0.8136062969 -0.5627188034
0.0803403985 -0.2362293752 -0.3691372243
#
P DZVP-GTH-PADE
2
3 0 1 4 2 2
1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000
0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000
0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000
0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S SZV-GTH-PADE
1
3 0 1 4 1 1
1.8379557070 0.3832201009 0.1221451195
1.0358088377 -0.1682229539 -0.2752006797
0.3298020165 -0.8258487331 -0.5729080701
0.1073546335 -0.2832847829 -0.3825524954
#
S DZVP-GTH-PADE
2
3 0 1 4 2 2
1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000
1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000
0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000
0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl DZVP-GTH-PADE
2
3 0 1 4 2 2
2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000
1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000
0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000
0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar DZVP-GTH-PADE
2
3 0 1 4 2 2
2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000
1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000
0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000
0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
Ar TEST-highangular-GTH-PADE
3
3 0 1 4 2 2
2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000
1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000
0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000
0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
3 0 5 1 1 1 1 1 1 1
2.0000000000 1.0000000000 1.0 1.0 1.0 1.0 1.0
#
K DZVP-GTH-PADE
2
3 0 1 6 3 3
4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000
3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000
1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000
0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000
0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000
0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000
3 2 2 1 1
0.0741000000 1.0000000000
#
K DZVP-GTH-PADE-CONFINED
2
3 0 1 6 3 3
5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000
3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000
1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000
0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000
0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000
0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000
3 2 2 1 1
0.0741000000 1.0000000000
#
# Calcium
#
# Z(nuc) = 20
# Z(eff) = 10
# E(ref) = -36.614864 a.u. (DZV)
#
Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE
2
3 0 1 4 3 2
2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000
1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000
0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000
0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000
3 2 2 1 1
0.1088000000 1.0000000000
#
# Scandium
#
# Z(nuc) = 21
# Z(eff) = 11
# E(ref) = -46.447044 a.u.
#
Sc DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865
3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932
1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137
0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705
0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309
0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523
#
# Titanium
#
# Z(nuc) = 22
# Z(eff) = 12
# E(ref) = -57.906922 a.u.
#
Ti DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505
3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119
1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864
0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935
0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943
0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640
#
# r(cov) = 2.494 a.u.
# E(ref) = -57.768017 a.u.
#
Ti DZV-GTH-PADE-CONFINED
1
3 0 2 6 3 2 2
7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688
3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412
1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233
0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742
0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049
0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629
#
# Vanadium
#
# Z(nuc) = 23
# Z(eff) = 13
# E(ref) = -71.188765 a.u.
#
V DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262
4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040
1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101
0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208
0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397
0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584
#
# Chromium
#
# Z(nuc) = 24
# Z(eff) = 14
# E(ref) = -86.421763 a.u.
#
Cr DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735
4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574
1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508
0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055
0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382
0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944
#
# Manganese
#
# Z(nuc) = 25
# Z(eff) = 15
# E(ref) = -103.693822 a.u.
#
Mn DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197
4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441
1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521
0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142
0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497
0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336
#
# Iron
#
# Z(nuc) = 26
# Z(eff) = 16
# E(ref) = -123.167637 a.u.
#
Fe DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973
4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896
1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670
0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890
0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614
0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056
#
#
# Cobalt
#
# Z(nuc) = 27
# Z(eff) = 17
# E(ref) = -145.074726 a.u.
#
Co DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329
4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934
1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695
0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534
0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030
0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940
#
# Nickel
#
# Z(nuc) = 28
# Z(eff) = 18
# E(ref) = -169.014868 a.u. (DZV)
#
Ni SZV-GTH-PADE-q18 SZV-GTH-PADE
1
3 0 2 6 2 1 1
9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104
4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964
2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353
0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539
0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814
0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775
#
Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED
1
3 0 2 6 2 1 1
9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528
4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452
2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726
0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363
0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216
0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500
#
Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
1
3 0 2 6 3 2 2
9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181
4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339
2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868
0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351
0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148
0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274
#
Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED
1
3 0 2 6 3 2 2
9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456
4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085
2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476
0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312
0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551
0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821
#
# Z(nuc) = 28
# Z(eff) = 10
# E(ref) = -36.954230 a.u.
#
Ni DZV-GTH-PADE-q10
1
3 0 2 6 2 2 2
5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062
2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369
1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016
0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516
0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785
0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041
#
# Copper
#
# Z(nuc) = 29
# Z(eff) = 11
# E(ref) = -47.922396 a.u.
#
Cu DZV-GTH-PADE
1
3 0 2 6 2 2 2
5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492
2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062
1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917
0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212
0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905
0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979
#
# Zinc
#
# Z(nuc) = 30
# Z(eff) = 12
# E(ref) = -60.408339 a.u.
#
Zn DZV-GTH-PADE
1
3 0 2 6 2 2 2
6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361
3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057
1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087
0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612
0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382
0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633
#
# r(cov) = 2.362 a.u.
# E(ref) = -60.299849 a.u.
#
Zn DZV-GTH-PADE-CONFINED
1
3 0 2 6 2 2 2
6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104
3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901
1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277
0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487
0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078
0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665
#
# Z(nuc) = 35
# Z(eff) = 7
# E(ref) = -13.399562 a.u.
#
Br DZVP-GTH-PADE
2
4 0 1 6 2 2
3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000
2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000
0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000
0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000
0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000
0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000
4 2 2 1 1
0.3620000000 1.0000000000
#
# Yttrium
#
# Z(nuc) = 39
# Z(eff) = 11
# E(ref) = -38.220903 a.u. (DZV)
#
Y SZV-GTH-PADE
1
4 0 2 6 2 1 1
7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813
2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216
1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520
0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103
0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916
0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351
#
Y SZV-GTH-PADE-CONFINED
1
4 0 2 6 2 1 1
7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321
2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144
1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704
0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238
0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487
0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548
#
Y DZV-GTH-PADE
1
4 0 2 6 3 2 2
7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000
2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000
1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000
0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000
0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000
0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000
#
Y DZV-GTH-PADE-CONFINED
1
4 0 2 6 3 2 2
7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000
2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000
1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000
0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000
0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000
0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000
#
# Zirconium
#
# Z(nuc) = 40
# Z(eff) = 12
# E(ref) = -46.893180 a.u. (DZV)
#
Zr SZV-GTH-PADE
1
4 0 2 6 2 1 1
7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635
2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576
1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769
0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229
0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932
0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319
#
Zr SZV-GTH-PADE-CONFINED
1
4 0 2 6 2 1 1
7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744
2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657
1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968
0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546
0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602
0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227
#
Zr DZV-GTH-PADE
1
4 0 2 6 3 2 2
7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000
2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000
1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000
0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000
0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000
0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000
#
Zr DZV-GTH-PADE-CONFINED
1
4 0 2 6 3 2 2
7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000
2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000
1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000
0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000
0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000
0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000
#
# Platinum
#
# Z(nuc) = 78
# Z(eff) = 18
# E(ref) = -120.876931 a.u. (DZV)
#
Pt SZV-GTH-PADE
1
5 0 2 5 2 1 1
3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127
1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179
0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585
0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987
0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014
#
Pt DZV-GTH-PADE
1
5 0 2 5 3 2 2
3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000
1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000
0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000
0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000
0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000
#
# r(cov) = 2.457 a.u.
# E(ref) = -120.704482 a.u. (DZV)
#
Pt SZV-GTH-PADE-CONFINED
1
5 0 2 5 2 1 1
3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963
1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083
0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523
0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550
0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184
#
Pt DZV-GTH-PADE-CONFINED
1
5 0 2 5 3 2 2
3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000
1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000
0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000
0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000
0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000
#
################################################################################
#
# DZVP basis sets optimized for the GTH pseudopotential and the BLYP
# (Becke-Lee-Yang-Parr) exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H DZV-GTH-BLYP
1
1 0 0 4 2
8.5926819670 -0.0253743372 0.0000000000
1.8741624886 -0.1423057735 0.0000000000
0.5105244224 -0.2688793627 0.0000000000
0.1671584984 -0.6811381593 1.0000000000
#
H DZV-GTH-BLYP-CONFINED
1
1 0 0 4 2
8.5926819670 -0.0295744132 0.0000000000
1.8741624886 -0.1366960483 0.0000000000
0.5105244224 -0.3996700661 0.0000000000
0.1671584984 -0.5535181527 1.0000000000
#
H DZVP-GTH-BLYP
2
1 0 0 4 2
8.5926819670 -0.0253743372 0.0000000000
1.8741624886 -0.1423057735 0.0000000000
0.5105244224 -0.2688793627 0.0000000000
0.1671584984 -0.6811381593 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
H DZVP-GTH-BLYP-CONFINED
2
1 0 0 4 2
8.5926819670 -0.0295744132 0.0000000000
1.8741624886 -0.1366960483 0.0000000000
0.5105244224 -0.3996700661 0.0000000000
0.1671584984 -0.5535181527 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He DZV-GTH-BLYP
1
1 0 0 4 2
11.1193917922 -0.0770450237 0.0000000000
2.7858130727 -0.2506337219 0.0000000000
0.7622149528 -0.4810430873 0.0000000000
0.2069465438 -0.3647148361 1.0000000000
#
He DZVP-GTH-BLYP
2
1 0 0 4 2
11.1193917922 -0.0770450237 0.0000000000
2.7858130727 -0.2506337219 0.0000000000
0.7622149528 -0.4810430873 0.0000000000
0.2069465438 -0.3647148361 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
Li DZV-GTH-BLYP
1
1 0 0 6 3
9.2302808251 0.1415242446 -0.0269136246 0.0000000000
4.3944449344 0.2843546506 -0.0528260176 0.0000000000
1.4510059930 0.4411787547 -0.1332651028 0.0000000000
0.5085373954 0.2629872002 -0.0961377531 0.0000000000
0.0767907273 0.0115877019 0.5683374551 0.0000000000
0.0261032845 -0.0035737781 0.5290064307 1.0000000000
#
Li DZVP-GTH-BLYP
2
1 0 1 6 3 3
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000
#
Be DZV-GTH-BLYP
1
1 0 0 6 3
16.7422288908 0.0966449867 -0.0233351760 0.0000000000
8.5397710546 0.3229144731 -0.0609785084 0.0000000000
2.8008728446 0.4309094768 -0.1582208472 0.0000000000
1.0279668171 0.2665960365 -0.0996495616 0.0000000000
0.1816198908 0.0129440911 0.5661714027 0.0000000000
0.0575318884 -0.0033470492 0.5467939201 1.0000000000
#
Be DZVP-GTH-BLYP
1
1 0 1 6 3 3
16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000
2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000
1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000
#
B DZVP-GTH-BLYP
2
2 0 1 4 2 2
2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000
0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000
0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000
0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C DZVP-GTH-BLYP
2
2 0 1 4 2 2
4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000
1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000
0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000
0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N DZVP-GTH-BLYP
2
2 0 1 4 2 2
6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000
1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000
0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000
0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O DZVP-GTH-BLYP
2
2 0 1 4 2 2
8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000
2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000
0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000
0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
O DZVP-GTH-BLYP-CONFINED
2
2 0 1 4 2 2
8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000
2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000
0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000
0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F DZVP-GTH-BLYP
2
2 0 1 4 2 2
10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000
3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000
0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000
0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne DZVP-GTH-BLYP
2
2 0 1 4 2 2
13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000
3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000
1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000
0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na DZVP-GTH-BLYP
2
2 0 1 6 3 3
24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000
9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000
3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000
1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000
0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000
0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg DZVP-GTH-BLYP
2
2 0 1 6 3 3
26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000
10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000
4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000
1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000
0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000
0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Al DZVP-GTH-BLYP
2
3 0 1 4 2 2
0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000
0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000
0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000
0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Al DZVP-GTH-BLYP-CONFINED
2
3 0 1 4 2 2
0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000
0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000
0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000
0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si DZVP-GTH-BLYP
2
3 0 1 4 2 2
1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000
0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000
0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000
0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
Si DZVP-GTH-BLYP-CONFINED
2
3 0 1 4 2 2
1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000
0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000
0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000
0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P DZVP-GTH-BLYP
2
3 0 1 4 2 2
1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000
0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000
0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000
0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S DZVP-GTH-BLYP
2
3 0 1 4 2 2
1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000
0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000
0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000
0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
Cl DZVP-GTH-BLYP
2
3 0 1 4 2 2
2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000
1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000
0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000
0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000
3 2 2 1 1
0.7500000000 1.0000000000
#
Ar DZVP-GTH-BLYP
2
3 0 1 4 2 2
2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000
1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000
0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000
0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000
3 2 2 1 1
0.8500000000 1.0000000000
#
K DZVP-GTH-BLYP
2
3 0 1 6 3 3
4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000
4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000
1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000
0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000
0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000
0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000
3 2 2 1 1
0.0741000000 1.0000000000
#
K DZVP-GTH-BLYP-CONFINED
2
3 0 1 6 3 3
5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000
3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000
1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000
0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000
0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000
0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000
3 2 2 1 1
0.0741000000 1.0000000000
#
# Titanium
#
# Z(nuc) = 22
# Z(eff) = 12
# E(ref) = -57.936907 a.u.
#
Ti DZV-GTH-BLYP
1
3 0 2 6 3 2 2
7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049
3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460
1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080
0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556
0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912
0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496
#
# Z(nuc) = 56
# Z(eff) = 10
# E(ref) = -25.242058 a.u.
#
Ba SZV-GTH-BLYP
1
5 0 1 3 2 1
1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393
0.3546440900 1.2590856152 0.8249457612 1.0335378927
0.0425115800 0.0618835363 -1.1709205133 0.1096101386
#
################################################################################
#
# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew-
# Burke-Ernzerhof, 1996) exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
# Hydrogen
#
# Z(nuc) = 1
# Z(eff) = 1
# E(ref) = -0.387060 a.u. (DZV)
#
H DZV-GTH-PBE
1
1 0 0 4 2
8.4486934208 -0.0290463773 0.0000000000
1.8581649215 -0.1327955318 0.0000000000
0.5076108225 -0.4061407363 0.0000000000
0.1673904511 -0.5490803703 1.0000000000
#
H DZVP-GTH-PBE
2
1 0 0 4 2
8.4486934208 -0.0290463773 0.0000000000
1.8581649215 -0.1327955318 0.0000000000
0.5076108225 -0.4061407363 0.0000000000
0.1673904511 -0.5490803703 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
# Carbon
#
# Z(nuc) = 6
# Z(eff) = 4
# E(ref) = -5.357012 a.u. (DZV)
#
C DZVP-GTH-PBE
2
2 0 1 4 2 2
4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000
1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000
0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000
0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
# Nitrogen
#
# Z(nuc) = 7
# Z(eff) = 5
# E(ref) = -9.642007 a.u. (DZV)
#
N DZVP-GTH-PBE
2
2 0 1 4 2 2
6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000
1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000
0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000
0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
# Oxygen
#
# Z(nuc) = 8
# Z(eff) = 6
# E(ref) = -15.773873 a.u. (DZV)
#
O DZVP-GTH-PBE
2
2 0 1 4 2 2
8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000
2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000
0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000
0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
# Magnesium
#
# Z(nuc) = 12
# Z(eff) = 10
# E(ref) = -63.225154 a.u. (DZV)
#
Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
2
2 0 1 6 3 3
28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000
11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000
4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000
1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000
0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000
0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
# all radii fixed to 0.18
#
# Z(nuc) = 12
# Z(eff) = 10
# E(ref) = -62.588650 a.u. (DZV)
#
Mg DZV-GTH-PBE-q10-soft
2
2 0 1 6 3 3
18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000
8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000
3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000
1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000
0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000
0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
# Z(nuc) = 12
# Z(eff) = 2
# E(ref) = -0.826790 a.u. (DZV)
#
Mg DZVP-GTH-PBE-q2
2
3 0 0 4 2
1.4682667137 0.0219081251 0.0000000000
0.6661420794 0.1894369669 0.0000000000
0.1116164481 -0.6758108328 0.0000000000
0.0398960535 -0.4565650195 1.0000000000
3 1 1 1 1
0.2000000000 1.0000000000
#
# Silicon
#
# Z(nuc) = 14
# Z(eff) = 4
# E(ref) = -3.739451 a.u. (DZV)
#
Si DZVP-GTH-PBE
2
3 0 1 4 2 2
1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000
0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000
0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000
0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
# Phosphorus
#
# Z(nuc) = 15
# Z(eff) = 5
# E(ref) = -6.396285 a.u. (DZV)
#
P DZVP-GTH-PBE
2
3 0 1 4 2 2
1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000
0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000
0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000
0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
# Sulfur
#
# Z(nuc) = 16
# Z(eff) = 6
# E(ref) = -10.064918 a.u. (DZV)
#
S DZVP-GTH-PBE
2
3 0 1 4 2 2
1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000
1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000
0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000
0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
# Calcium
#
# Z(nuc) = 20
# Z(eff) = 10
# E(ref) = -36.615304 a.u. (DZV)
#
Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE
2
3 0 1 4 3 2
2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000
1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000
0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000
0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000
3 2 2 1 1
0.1088000000 1.0000000000
#
################################################################################
#
# QS basis sets using as a guidance the results returned by
# http://www.emsl.pnl.gov/forms/basisform.html
# for BASIS="6-311++G(3df,3pd)"
# (i.e. a pretty good gaussian basis set)
# only polarisation / diffuse exponents are taken from this set
# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV
# for the base part
# as they're not really family basis sets, they are not optimal for performance with QS
# TZVDD3DF3PD-GTH-BLYP
# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo
#
#
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#
H TZVDD3DF3PD-GTH-BLYP
6
1 0 0 4 3
8.5926819670 -0.0253743372 0.0000000000 0.0
1.8741624886 -0.1423057735 0.0000000000 0.0
0.5105244224 -0.2688793627 0.0000000000 1.0
0.1671584984 -0.6811381593 1.0000000000 0.0
2 1 1 1 1
3.0000 1.0
2 1 1 1 1
0.7500 1.0
2 1 1 1 1
0.1875 1.0
3 2 2 1 1
1.0000 1.0
1 0 0 1 1
0.0360 1.0
#
He TZVDD3DF3PD-GTH-BLYP
5
1 0 0 4 3
11.1193917922 -0.0770450237 0.0000000000 0.0
2.7858130727 -0.2506337219 0.0000000000 0.0
0.7622149528 -0.4810430873 0.0000000000 1.0
0.2069465438 -0.3647148361 1.0000000000 0.0
2 1 1 1 1
3.0000 1.0
2 1 1 1 1
0.7500 1.0
2 1 1 1 1
0.1875 1.0
3 2 2 1 1
2.0000 1.0
#
Li TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 3
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0
1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0
0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0
0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0
0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0
3 2 2 1 1
0.8000 1.0
3 2 2 1 1
0.2000 1.0
3 2 2 1 1
0.0500 1.0
4 3 3 1 1
0.1500 1.0
2 0 1 1 1 1
0.0074 1.0 1.0
#
Be TZVDD3DF3PD-GTH-BLYP
6
1 0 1 6 5 3
16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0
8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0
2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0
1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0
0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0
0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0
3 2 2 1 1
1.02000 1.0
3 2 2 1 1
0.25500 1.0
3 2 2 1 1
0.06375 1.0
4 3 3 1 1
0.26000 1.0
2 0 1 1 1 1
0.0207 1.0 1.0
#
B TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0
0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0
0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0
0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0
3 2 2 1 1
1.60400 1.0
3 2 2 1 1
0.40100 1.0
3 2 2 1 1
0.10025 1.0
4 3 3 1 1
0.50000 1.0
2 0 1 1 1 1
0.03150 1.0 1.0
#
C TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0
1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0
0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0
0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0
3 2 2 1 1
2.50400 1.0
3 2 2 1 1
0.62600 1.0
3 2 2 1 1
0.15650 1.0
4 3 3 1 1
0.80000 1.0
2 0 1 1 1 1
0.04380 1.0 1.0
#
N TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0
1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0
0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0
0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0
3 2 2 1 1
3.65200 1.0
3 2 2 1 1
0.91300 1.0
3 2 2 1 1
0.22825 1.0
4 3 3 1 1
1.00000 1.0
2 0 1 1 1 1
0.06390 1.0 1.0
#
O TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0
2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0
0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0
0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0
3 2 2 1 1
5.16000 1.0
3 2 2 1 1
1.29200 1.0
3 2 2 1 1
0.33250 1.0
4 3 3 1 1
1.40000 1.0
2 0 1 1 1 1
0.08450 1.0 1.0
#
F TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0
3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0
0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0
0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0
3 2 2 1 1
7.00000 1.0
3 2 2 1 1
1.75000 1.0
3 2 2 1 1
0.43750 1.0
4 3 3 1 1
1.85000 1.0
2 0 1 1 1 1
0.10760 1.0 1.0
#
Ne TZVDD3DF3PD-GTH-BLYP
6
2 0 1 4 3 3
13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0
3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0
1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0
0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0
3 2 2 1 1
9.21600 1.0
3 2 2 1 1
2.30400 1.0
3 2 2 1 1
0.57600 1.0
4 3 3 1 1
2.50000 1.0
2 0 1 1 1 1
0.13000 1.0 1.0
#
Na TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 5
24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0
9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0
3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0
1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0
0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0
0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0
3 2 2 1 1
0.70000 1.0
3 2 2 1 1
0.17500 1.0
3 2 2 1 1
0.04375 1.0
4 3 3 1 1
0.15000 1.0
2 0 1 1 1 1
0.00760 1.0 1.0
#
Mg TZVDD3DF3PD-GTH-BLYP
6
2 0 1 6 5 5
26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0
10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0
4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0
1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0
0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0
0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0
3 2 2 1 1
0.70000 1.0
3 2 2 1 1
0.17500 1.0
3 2 2 1 1
0.04375 1.0
4 3 3 1 1
0.20000 1.0
2 0 1 1 1 1
0.01460 1.0 1.0
#
Al TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0
0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0
0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0
0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0
3 2 2 1 1
1.30000 1.0
3 2 2 1 1
0.32500 1.0
3 2 2 1 1
0.08125 1.0
4 3 3 1 1
0.25000 1.0
2 0 1 1 1 1
0.03180 1.0 1.0
#
Si TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0
0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0
0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0
0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0
3 2 2 1 1
1.80000 1.0
3 2 2 1 1
0.45000 1.0
3 2 2 1 1
0.11250 1.0
4 3 3 1 1
0.32000 1.0
2 0 1 1 1 1
0.03310 1.0 1.0
#
P TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0
0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0
0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0
0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0
3 2 2 1 1
2.20000 1.0
3 2 2 1 1
0.55000 1.0
3 2 2 1 1
0.13750 1.0
4 3 3 1 1
0.45000 1.0
2 0 1 1 1 1
0.03480 1.0 1.0
#
S TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0
0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0
0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0
0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0
3 2 2 1 1
2.60000 1.0
3 2 2 1 1
0.65000 1.0
3 2 2 1 1
0.16250 1.0
4 3 3 1 1
0.55000 1.0
2 0 1 1 1 1
0.04050 1.0 1.0
#
Cl TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0
1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0
0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0
0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0
3 2 2 1 1
3.00000 1.0
3 2 2 1 1
0.75000 1.0
3 2 2 1 1
0.18750 1.0
4 3 3 1 1
0.70000 1.0
2 0 1 1 1 1
0.04830 1.0 1.0
#
Ar TZVDD3DF3PD-GTH-BLYP
6
3 0 1 4 3 3
2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0
1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0
0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0
0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0
3 2 2 1 1
3.40000 1.0
3 2 2 1 1
0.85000 1.0
3 2 2 1 1
0.21250 1.0
4 3 3 1 1
0.85000 1.0
2 0 1 1 1 1
0.06000 1.0 1.0
-------------- next part --------------
################################################################################
#
# Potential data base file for CP2K (Quickstep)
#
# History: - Creation (12.12.1999, Matthias Krack)
# - Electronic configurations added (11.05.2000,MK)
# - GTH-PP for first-row transition metal added (18.03.2003,MK)
# - Automatic update (16.12.2003,MK)
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
# Phys. Rev. B 54, 1703 (1996).
# - C. Hartwigsen, S. Goedecker, and J. Hutter,
# Phys. Rev. B 58, 3641 (1998).
#
# GTH-potential format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
# nprj
# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
# . . .
# . . .
# . . .
# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
# i=1,nprj_ppnl(nprj))
#
# n_elec : Number of electrons for each angular momentum quantum number
# (electronic configuration -> s p d ...)
# r_loc : Radius for the local part defined by the Gaussian function
# exponent alpha_erf
# nexp_ppl : Number of the local pseudopotential functions
# cexp_ppl : Coefficients of the local pseudopotential functions
# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
# r : Radius of the non-local part for angular momentum quantum number l
# defined by the Gaussian function exponents alpha_prj_ppnl
# nprj_ppnl: Number of the non-local projectors for the angular momentum
# quantum number l
# hprj_ppnl: Coefficients of the non-local projector functions
#
################################################################################
#
# Allelectron (full nuclear potential definitions in the GTH-format)
#
################################################################################
#
H ALLELECTRON ALL
1 0 0
0.20000000 0
#
He ALLELECTRON ALL
2 0 0
0.20000000 0
#
Li ALLELECTRON ALL
3 0 0
0.40000000 0
#
Be ALLELECTRON ALL
4 0 0
0.32500000 0
#
B ALLELECTRON ALL
4 1 0
0.43392956 0
#
C ALLELECTRON ALL
4 2 0
0.34883045 0
#
N ALLELECTRON ALL
4 3 0
0.28917923 0
#
O ALLELECTRON ALL
4 4 0
0.24762086 0
#
F ALLELECTRON ALL
4 5 0
0.21852465 0
#
Ne ALLELECTRON ALL
4 6 0
0.19000000 0
#
Na ALLELECTRON ALL
5 6 0
0.24631780 0
#
Mg ALLELECTRON ALL
6 6 0
0.21094954 0
#
Al ALLELECTRON ALL
6 7 0
0.45000000 0
#
Si ALLELECTRON ALL
6 8 0
0.44000000 0
#
P ALLELECTRON ALL
6 9 0
0.43000000 0
#
S ALLELECTRON ALL
6 10 0
0.42000000 0
#
Cl ALLELECTRON ALL
6 11 0
0.41000000 0
#
Ar ALLELECTRON ALL
6 12 0
0.40000000 0
#
K ALLELECTRON ALL
7 12 0
0.40000000 0
#
Ca ALLELECTRON ALL
8 12 0
0.39000000
#
Sc ALLELECTRON ALL
8 12 1
0.38500000
#
Ti ALLELECTRON ALL
8 12 2
0.3800000
#
V ALLELECTRON ALL
8 12 3
0.37500000
#
Cr ALLELECTRON ALL
8 12 4
0.37000000
#
Mn ALLELECTRON ALL
8 12 5
0.36500000
#
Fe ALLELECTRON ALL
8 12 6
0.36000000
#
Co ALLELECTRON ALL
8 12 7
0.35500000
#
Ni ALLELECTRON ALL
8 12 8
0.35000000
#
Cu ALLELECTRON ALL
8 12 9
0.53000000
#
Zn ALLELECTRON ALL
8 12 10
0.34000000
#
Ga ALLELECTRON ALL
8 13 10
0.49000000
#
Ge ALLELECTRON ALL
8 14 10
0.54000000
#
As ALLELECTRON ALL
8 15 10
0.52000000
#
Se ALLELECTRON ALL
8 16 10
0.51000000
#
Br ALLELECTRON ALL
8 17 10
0.50000000
#
Kr
ALLELECTRON ALL
8 18 10
0.50000000
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# optimized for the exchange-correlation functional
# PADE, which is the default for LDA.
#
################################################################################
#
# BLYP functional
#
################################################################################
#
H GTH-BLYP-q1
1
0.20000000 2 -4.19596147 0.73049821
0
#
He GTH-BLYP-q2
2
0.20000000 2 -9.14737128 1.71197792
0
#
Li GTH-BLYP-q3
3
0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
0
#
Be GTH-BLYP-q4
4
0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
0
#
B GTH-BLYP-q3
2 1
0.42407181 2 -6.10890761 0.98586957
2
0.37086003 1 6.34339578
0.34936716 0
#
C GTH-BLYP-q4
2 2
0.33806609 2 -9.13626871 1.42925956
2
0.30232223 1 9.66551228
0.28637912 0
#
N GTH-BLYP-q5
2 3
0.28287094 2 -12.73646720 1.95107926
2
0.25523449 1 13.67893172
0.24313253 0
#
O GTH-BLYP-q6
2 4
0.24342026 2 -16.99189235 2.56614206
2
0.22083140 1 18.38885102
0.21720070 0
#
F GTH-BLYP-q7
2 5
0.21384014 2 -21.90241518 3.27597572
2
0.19459028 1 23.79658295
0.18786326 0
#
Ne GTH-BLYP-q8
2 6
0.19000000 2 -28.61959769 4.15549516
2
0.17823784 2 27.95784886 0.83365601
-1.07624528
0.15276372 1 0.33116999
#
Na GTH-BLYP-q9
3 6
0.23396502 2 -2.68948346 -0.50947769
2
0.14977690 1 32.85715860
0.12319901 1 -13.99900802
#
Mg GTH-BLYP-q10
4 6
0.20098403 2 -19.33029317 2.86005812
2
0.14107967 1 40.67473040
0.10456134 1 -10.73617094
#
Al GTH-BLYP-q3
2 1
0.45000000 1 -7.66683204
2
0.49773601 2 6.46303151 -1.58386957
2.04476682
0.56545785 1 1.81826715
#
Si GTH-BLYP-q4
2 2
0.44000000 1 -6.25958674
2
0.44465247 2 8.31460936 -2.33277947
3.01160535
0.50279207 1 2.33241791
#
P GTH-BLYP-q5
2 3
0.43000000 1 -5.92953335
2
0.40286945 2 10.41483915 -3.13168757
4.04299126
0.45245811 1 2.95358263
#
S GTH-BLYP-q6
2 4
0.42000000 1 -5.98880045
2
0.36973266 2 12.55648450 -3.91290459
5.05153810
0.41287571 1 3.58772114
#
Cl GTH-BLYP-q7
2 5
0.41000000 1 -6.35705212
2
0.34311864 2 14.68134781 -4.64034312
5.99065720
0.38113517 1 4.22292428
#
Ar GTH-BLYP-q8
2 6
0.40000000 1 -7.10000000
2
0.32154985 2 16.80099893 -5.32871056
6.87933576
0.35544413 1 4.87719604
#
Ca GTH-BLYP-q10
4 6
0.39000000 2 -4.03561119 -1.61257448
3
0.28936507 2 20.42566030 -7.23674813
9.34260166
0.31177925 2 7.53169389 -2.08537690
2.46745122
0.69141876 1 0.05522276
#
Ti GTH-BLYP-q12
4 6 2
0.38000000 2 8.71144218 -0.70028677
3
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087501
-10.49616087
0.24331694 1 -9.40665268
#
V GTH-BLYP-q13
4 6 3
0.37500000 2 7.09567441 -0.32225919
3
0.32984260 2 1.99203993 4.73916314
-6.11823331
0.24621323 2 -5.54974480 8.76420181
-10.36994343
0.24115328 1 -9.44436162
#
Cr GTH-BLYP-q14
3 6 5
0.37000000 2 5.81498098 -0.67571792
3
0.31671447 2 2.60698311 5.06715750
-6.54167220
0.23961308 2 -4.66668172 7.57290229
-8.96037883
0.22092939 1 -11.18989241
#
Mn GTH-BLYP-q15
4 6 5
0.36500000 2 6.17870291 -0.44450988
3
0.29784355 2 1.69433567 6.39053422
-8.25014420
0.24582549 2 -6.53742440 7.84591162
-9.28340782
0.22244655 1 -11.66961579
#
Fe GTH-BLYP-q16
4 6 6
0.36000000 2 7.01102510 -0.22274667
3
0.27620533 2 0.61149598 7.99235733
-10.31808895
0.24713005 2 -8.71055592 8.68416924
-10.27524761
0.22353398 1 -12.41150401
#
Co GTH-BLYP-q17
4 6 7
0.35500000 2 3.43297847 0.61491331
3
0.27555403 2 0.19362864 9.18128009
-11.85298162
0.24312795 2 -8.92204873 9.23263048
-10.92419570
0.22362456 1 -11.75878279
#
Ni GTH-BLYP-q18
4 6 8
0.35000000 2 4.07602942 0.23312841
3
0.25714683 2 0.09878517 10.14864210
-13.10184061
0.24975271 2 -8.34861501 7.26677121
-8.59815964
0.21247761 1 -13.67293293
#
Cu GTH-BLYP-q11
1 0 10
0.53000000 0
3
0.43078178 3 10.29852604 -6.05837033 1.70054574
10.58726032 -4.39079021
3.48508169
0.55080544 2 2.74458701 -0.86295510
1.02106225
0.26558610 1 -12.66158247
#
Zn GTH-BLYP-q12
2 0 10
0.51000000 0
3
0.39855016 3 11.95945993 -8.66522085 2.80807710
15.75408976 -7.25042390
5.75484556
0.54556247 2 2.51050004 -0.44032483
0.52099937
0.25168465 1 -14.32309848
#
Ge GTH-BLYP-q4
2 2
0.54000000 0
3
0.42737427 3 7.55651469 -0.07090242 -1.72596317
-2.71574467 4.45641774
-3.53717192
0.57489897 2 0.80056266 0.71307408
-0.84372063
0.78547258 1 0.21870790
#
Br GTH-BLYP-q7
2 5
0.50000000 0
3
0.43612268 3 6.23128313 0.21889262 -1.12467641
-2.11187548 2.90390201
-2.30490077
0.45379296 2 2.46574310 0.49636818
-0.58731075
0.53315603 1 0.74724056
#
Zr GTH-BLYP-q12
4 6 2
0.47000000 2 7.68287419 -1.83482397
3
0.26098833 2 22.58608773 -8.39346102
10.83591158
0.28950143 2 8.50003567 -5.29014739
6.25938680
0.57680902 2 0.04082300 0.26426022
-0.29964293
#
I GTH-BLYP-q7
2 5
0.56000000 1 13.73638610
3
0.58939001 3 0.21393489 0.88456526 -0.02067022
-1.17558896 0.05337028
-0.04236135
0.54232717 2 0.28721066 0.46932671
-0.55531485
0.77040506 1 0.30709615
#
Ba GTH-BLYP-q10
4 6
0.54000000 2 24.53545105 -2.47807384
4
0.48569784 2 0.09387924 1.15171729
-1.48686063
0.39622579 2 0.84537359 -1.74106987
2.06006165
0.66014281 1 0.42755776
0.30049122 1 -19.65179380
#
Ba GTH-BLYP-q2
2
1.20000000 0
3
1.03638675 3 1.42164527 -0.44534139 -0.07451309
0.45373771 0.19239197
-0.15270639
1.25440147 2 0.73041014 -0.29211206
0.34563165
0.87881774 1 -0.85472852
#
W GTH-BLYP-q14
4 6 4
0.54000000 2 6.68380890 -0.31709158
3
0.39238521 3 -1.92936041 4.30955402 2.23540296
-1.92772713 -5.77178561
4.58121281
0.39242369 2 -5.22265341 6.11414396
-7.23435270
0.37281208 2 -6.46250589 7.70934709
-8.74157793
#
################################################################################
#
# BP functional
#
################################################################################
#
H GTH-BP-q1
1
0.20000000 2 -4.18576872 0.72693955
0
#
He GTH-BP-q2
2
0.20000000 2 -9.13007508 1.70547521
0
#
Li GTH-BP-q3
3
0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183
0
#
Be GTH-BP-q4
4
0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913
0
#
B GTH-BP-q3
2 1
0.41689069 2 -5.92229378 0.92456157
2
0.37107711 1 6.29599634
0.35853552 0
#
C GTH-BP-q4
2 2
0.33679692 2 -8.86848685 1.35447596
2
0.30241022 1 9.62271161
0.28961690 0
#
N GTH-BP-q5
2 3
0.28309178 2 -12.45088915 1.87519554
2
0.25528977 1 13.63656889
0.24443710 0
#
O GTH-BP-q6
2 4
0.24401839 2 -16.70590802 2.49292672
2
0.22086487 1 18.34759371
0.21290362 0
#
F GTH-BP-q7
2 5
0.21448854 2 -21.61832219 3.20543202
2
0.19461036 1 23.75712327
0.18640875 0
#
Ne GTH-BP-q8
2 6
0.19000000 2 -27.05603079 4.33563519
2
0.17609718 2 28.15075707 0.83365601
-1.07624528
0.19349680 1 -0.24066336
#
Na GTH-BP-q1
1
0.75473588 1 -2.13985326
2
0.72207334 2 2.08932802 -0.33891173
0.43753317
0.87531990 1 0.49722485
#
Na GTH-BP-q9
3 6
0.21033221 2 1.69258850 0.50357981
2
0.13173054 1 40.12933608
0.14067337 1 -12.69190352
#
Mg GTH-BP-q10
4 6
0.20344528 2 -19.14863290 2.82311627
2
0.14101308 1 40.61528144
0.10485644 1 -10.81236006
#
Al GTH-BP-q3
2 1
0.45000000 1 -7.51792352
2
0.48626591 2 6.97775636 -1.91568248
2.47313545
0.56192765 1 1.85584177
#
Si GTH-BP-q4
2 2
0.44000000 1 -6.31784112
2
0.43603553 2 8.90462481 -2.69406309
3.47802049
0.49841919 1 2.41937486
#
P GTH-BP-q5
2 3
0.43000000 1 -5.89229627
2
0.39681575 2 10.93288778 -3.45803253
4.46430080
0.44912129 1 3.03004831
#
S GTH-BP-q6
2 4
0.42000000 1 -6.03304243
2
0.36545997 2 13.05126503 -4.21706733
5.44421051
0.41024550 1 3.67822896
#
Cl GTH-BP-q7
2 5
0.41000000 1 -6.39460178
2
0.34001772 2 15.11347341 -4.90811514
6.33634940
0.37914105 1 4.30633607
#
Ar GTH-BP-q8
2 6
0.40000000 1 -7.10000000
2
0.31922565 2 17.15805529 -5.55332249
7.16930851
0.35391145 1 4.94347383
#
Ca GTH-BP-q10
4 6
0.39000000 2 -5.15066460 -1.27635919
3
0.29180561 2 20.37501847 -6.39225402
8.25236446
0.30585091 2 8.08679088 -2.35194765
2.78286198
0.69084590 1 0.05057463
#
Sc GTH-BP-q11
4 6 1
0.38500000 2 8.15113811 -0.54578786
3
0.36408582 2 2.63374349 3.01189542
-3.88834027
0.24337293 2 -2.59643301 7.97785435
-9.43952457
0.25316272 1 -8.16168667
#
Ti GTH-BP-q12
4 6 2
0.38000000 2 8.75240544 -0.72051287
3
0.33725619 2 2.57793688 3.67192953
-4.74044064
0.24244686 2 -4.63571761 8.84700754
-10.46792049
0.24327738 1 -9.40815808
#
V GTH-BP-q13
4 6 3
0.37500000 2 7.15179161 -0.34356487
3
0.32978741 2 1.96706044 4.72624160
-6.10155167
0.24617385 2 -5.58236403 8.79691014
-10.40864444
0.24115908 1 -9.44742960
#
Cr GTH-BP-q14
3 6 5
0.37000000 2 5.65864275 -0.68098927
3
0.31450745 2 2.82535174 5.00194988
-6.45748952
0.24079099 2 -4.43722064 7.25268232
-8.58148945
0.22035720 1 -11.18549799
#
Mn GTH-BP-q15
4 6 5
0.36500000 2 6.08697327 -0.45767881
3
0.29664936 2 1.82641604 6.37301365
-8.22752524
0.24691092 2 -6.51555304 7.91051030
-9.35984201
0.22235797 1 -11.61828411
#
Fe GTH-BP-q16
4 6 6
0.36000000 2 6.76627078 -0.22960467
3
0.27801949 2 0.64092335 7.90310889
-10.20286971
0.25211093 2 -7.91342590 7.66613465
-9.07069285
0.22286543 1 -12.38774903
#
Co GTH-BP-q17
4 6 7
0.35500000 2 3.11870813 0.60978675
3
0.27344715 2 0.60869990 9.05959793
-11.69589063
0.24486484 2 -8.73194160 9.19441838
-10.87898254
0.22321373 1 -11.65940289
#
Ni GTH-BP-q18
4 6 8
0.35000000 2 1.98092026 0.67873534
3
0.26151729 2 0.64051423 9.97129765
-12.87288991
0.22299669 2 -11.03584887 12.32415881
-14.58214136
0.21531615 1 -12.60737765
#
Cu GTH-BP-q11
1 0 10
0.53000000 0
3
0.42826021 3 9.92997278 -6.73378071 2.06123370
12.04587038 -5.32208253
4.22427205
0.56179993 2 2.52706517 -0.76026621
0.89955911
0.26481830 1 -12.79028986
#
Zn GTH-BP-q12
2 0 10
0.51000000 0
3
0.39853504 3 11.71430184 -8.95271466 3.10389577
16.60639177 -8.01422441
6.36109342
0.54277993 2 2.59454952 -0.56410898
0.66746275
0.25119891 1 -14.42369639
#
Zr GTH-BP-q12
4 6 2
0.47000000 2 7.71710396 -1.87349588
3
0.26012850 2 23.33316266 -8.48756302
10.95739674
0.28909449 2 8.57471102 -5.33803887
6.31605277
0.57923104 2 0.03180631 0.27415481
-0.31086233
#
Ru GTH-BP-q16
3 6 7
0.43000000 2 14.95348689 -0.02426473
3
0.35723814 2 -1.36117090 5.92761103
-7.65251293
0.36153743 2 -4.67111662 4.55280703
-5.38695393
0.47093469 2 0.51873585 -2.29176040
2.59861204
#
Cs GTH-BP-q1
1
1.20000000 0
3
1.15311278 3 0.93256439 0.00814108 -0.14921814
-0.25321342 0.38527959
-0.30580619
1.29745832 2 0.63229903 -0.43114835
0.51014161
1.01147944 1 -0.69777439
#
Cs GTH-BP-q9
3 6
0.54000000 2 33.18925821 -2.80669630
4
0.44888547 2 -3.15382781 3.31288554
-4.27691685
0.36087547 2 -5.24766705 3.25354825
-3.84965020
0.76171895 1 0.18517971
0.33862935 1 -16.82118432
#
################################################################################
#
# HCTH120 functional
#
################################################################################
#
H GTH-HCTH120-q1
1
0.20000000 2 -4.17956174 0.72571934
0
#
O GTH-HCTH120-q6
2 4
0.24476117 2 -16.35853832 2.42680904
2
0.22092765 1 18.29885210
0.21259318 0
#
Ar GTH-HCTH120-q8
2 6
0.40000000 1 -7.01660399
2
0.31726372 2 17.43470209 -5.68655497
7.34131090
0.35199759 1 4.99753699
#
################################################################################
#
# HCTH407 functional
#
################################################################################
#
H GTH-HCTH407-q1
1
0.20000000 2 -4.17855435 0.72595112
0
#
O GTH-HCTH407-q6
2 4
0.24634413 2 -16.39807931 2.45634724
2
0.22101140 1 18.29754812
0.21441275 0
#
################################################################################
#
# PADE functional
#
################################################################################
#
H GTH-PADE-q1
1
0.20000000 2 -4.18023680 0.72507482
0
#
He GTH-PADE-q2
2
0.20000000 2 -9.11202340 1.69836797
0
#
Li GTH-PADE-q1
1
0.78755305 2 -1.89261247 0.28605968
2
0.66637518 1 1.85881111
1.07930561 1 -0.00589504
#
Li GTH-PADE-q3
3
0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998
0
#
Be GTH-PADE-q2
2
0.73900865 2 -2.59295078 0.35483893
2
0.52879656 1 3.06166591
0.65815348 1 0.09246196
#
Be GTH-PADE-q4
4
0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943
0
#
B GTH-PADE-q3
2 1
0.43392956 2 -5.57864173 0.80425145
2
0.37384326 1 6.23392822
0.36039317 0
#
C GTH-PADE-q4
2 2
0.34883045 2 -8.51377110 1.22843203
2
0.30455321 1 9.52284179
0.23267731 0
#
N GTH-PADE-q5
2 3
0.28917923 2 -12.23481988 1.76640728
2
0.25660487 1 13.55224272
0.27013369 0
#
O GTH-PADE-q6
2 4
0.24762086 2 -16.58031797 2.39570092
2
0.22178614 1 18.26691718
0.25682890 0
#
F GTH-PADE-q7
2 5
0.21852465 2 -21.30736112 3.07286942
2
0.19556721 1 23.58494211
0.17426832 0
#
Ne GTH-PADE-q8
2 6
0.19000000 2 -27.69285182 4.00590585
2
0.17948804 2 28.50609828 0.41682801
-1.07624528
0.21491271 1 -0.00008991
#
Na GTH-PADE-q1
1
0.88550938 1 -1.23886713
2
0.66110390 2 1.84727135 -0.22540903
0.58200362
0.85711928 1 0.47113258
#
Na GTH-PADE-q9
3 6
0.24631780 2 -7.54559253 1.12599671
2
0.14125125 1 36.55698653
0.13966840 1 -10.39208332
#
Mg GTH-PADE-q10
4 6
0.21094954 2 -19.41900751 2.87133099
2
0.14154696 1 40.31662629
0.10546902 1 -10.89111329
#
Mg GTH-PADE-q2
2
0.65181169 1 -2.86429746
2
0.55647814 2 2.97095712 -0.51508390
1.32994091
0.67756881 1 1.04988101
#
Al GTH-PADE-q3
2 1
0.45000000 1 -8.49135116
2
0.46010427 2 5.08833953 -1.03784325
2.67969975
0.53674439 1 2.19343827
#
Si GTH-PADE-q4
2 2
0.44000000 1 -7.33610297
2
0.42273813 2 5.90692831 -1.26189397
3.25819622
0.48427842 1 2.72701346
#
P GTH-PADE-q5
2 3
0.43000000 1 -6.65421981
2
0.38980284 2 6.84213556 -1.49369090
3.85669332
0.44079585 1 3.28260592
#
S GTH-PADE-q6
2 4
0.42000000 1 -6.55449184
2
0.36175665 2 7.90530250 -1.73188130
4.47169830
0.40528502 1 3.86657900
#
Cl GTH-PADE-q7
2 5
0.41000000 1 -6.86475431
2
0.33820832 2 9.06223968 -1.96193036
5.06568240
0.37613709 1 4.46587640
#
Ar GTH-PADE-q8
2 6
0.40000000 1 -7.10000000
2
0.31738081 2 10.24948699 -2.16984522
5.60251627
0.35161921 1 4.97880101
#
K GTH-PADE-q1
1
0.95000000 0
3
0.95536396 3 0.91461200 -0.11136800 -0.07324712
0.28755094 0.18912326
-0.30022386
1.08641063 2 0.31546177 -0.02881727
0.06819409
0.72060608 1 -1.52951361
#
K GTH-PADE-q9
3 6
0.40000000 2 -4.98934751 -0.75604821
2
0.29482550 2 11.23870466 -2.73733893
7.06777871
0.32235865 2 5.25670239 -0.39677748
0.93894690
#
Ca GTH-PADE-q10
4 6
0.39000000 2 -4.92814602 -1.23285409
3
0.28190948 2 12.35233956 -2.96571964
7.65745518
0.31034528 2 5.72242348 -0.39028860
0.92359141
0.90433011 1 0.01680633
#
Ca GTH-PADE-q2
2
0.80000000 0
3
0.66973721 3 1.64501442 -0.59004546 0.07221571
1.52349082 -0.18646017
0.29599634
0.94647402 2 0.58547894 -0.05338365
0.12632878
0.52654998 1 -3.03232095
#
Sc GTH-PADE-q11
4 6 1
0.38500000 2 7.42503638 -0.48985155
3
0.35970653 2 6.11958455 0.99282105
-2.56345293
0.24323416 2 6.37661838 2.54239924
-6.01641469
0.25294463 1 -8.02089177
#
Sc GTH-PADE-q3
2 0 1
0.75000000 0
3
0.59707941 3 1.83576833 -0.67169514 0.34607449
1.73430939 -0.89356049
1.41848330
0.84799438 2 0.78412669 -0.10426371
0.24673297
0.45465318 1 -3.85924078
#
Ti GTH-PADE-q12
4 6 2
0.38000000 2 7.54878947 -0.58837666
3
0.33423466 2 6.92573970 1.21689330
-3.14200499
0.24241582 2 5.07908650 2.65559321
-6.28428053
0.24294750 1 -9.12589591
#
Ti GTH-PADE-q4
2 0 2
0.72000000 0
3
0.52841076 3 1.86661330 -0.55779994 0.89250253
1.44023325 -2.30443161
3.65817177
0.79114554 2 0.96791577 -0.11016023
0.26068669
0.40871178 1 -4.82645635
#
V GTH-PADE-q13
4 6 3
0.37500000 2 4.94129058 -0.09644336
3
0.32665112 2 7.65939048 1.50745391
-3.89222925
0.24640748 2 4.25623049 2.51062024
-5.94121187
0.24079150 1 -8.82851757
#
V GTH-PADE-q5
2 0 3
0.69000000 0
3
0.51470421 3 2.20866978 -0.73461318 0.75055919
1.89676307 -1.93793550
3.07637723
0.74350381 2 1.11575121 -0.12113126
0.28664887
0.37488959 1 -5.84163317
#
Cr GTH-PADE-q14
3 6 5
0.37000000 2 5.11336166 -0.64681932
3
0.30601140 2 8.61783515 1.60252229
-4.13769475
0.24108963 2 3.16158758 2.12679104
-5.03290619
0.21957702 1 -11.15786828
#
Cr GTH-PADE-q6
1 0 5
0.66000000 0
3
0.49857767 3 2.40075556 -0.80261251 0.72025801
2.07233658 -1.85969818
2.95217934
0.71976824 2 1.14555658 -0.11757619
0.27823604
0.35434060 1 -6.61587832
#
Mn GTH-PADE-q15
4 6 5
0.36500000 2 6.74868332 -0.57656900
3
0.28075266 2 9.37953150 2.15929667
-5.57528002
0.25453567 2 0.37117568 1.78710271
-4.22905690
0.22142210 1 -12.11538453
#
Mn GTH-PADE-q7
2 0 5
0.64000000 0
3
0.48124608 3 2.79903057 -0.96286281 0.62594958
2.48610107 -1.61619487
2.56562982
0.66930432 2 1.36877564 -0.13385695
0.31676337
0.32776314 1 -7.99541785
#
Fe GTH-PADE-q16
4 6 6
0.36000000 2 5.39250667 -0.03006638
3
0.26926810 2 10.19372276 2.64717717
-6.83498206
0.24768563 2 0.14561261 2.21217195
-5.23495429
0.22302105 1 -12.02694100
#
Fe GTH-PADE-q8
2 0 6
0.61000000 0
3
0.45448201 3 3.01664046 -1.00040646 0.79478164
2.58303836 -2.05211737
3.25763534
0.63890282 2 1.49964199 -0.13812935
0.32687369
0.30873177 1 -9.14535371
#
Co GTH-PADE-q17
4 6 7
0.35500000 2 3.41839094 0.48207819
3
0.25914047 2 11.19522589 3.03867482
-7.84582466
0.25142451 2 -0.55146375 1.96043557
-4.63923731
0.22166454 1 -12.07535366
#
Co GTH-PADE-q9
2 0 7
0.58000000 0
3
0.44045735 3 3.33497825 -1.11276628 0.75413363
2.87315017 -1.94716465
3.09102805
0.61004847 2 1.63400481 -0.15047260
0.35608316
0.29166058 1 -10.35880017
#
Ni GTH-PADE-q10
2 0 8
0.56000000 0
3
0.42539870 3 3.61965071 -1.19635099 0.74622158
3.08896496 -1.92673583
3.05859831
0.58408076 2 1.74222007 -0.16325873
0.38634067
0.27811348 1 -11.60842823
#
Ni GTH-PADE-q18
4 6 8
0.35000000 2 3.61031072 0.44963832
3
0.24510489 2 12.16113071 3.51625420
-9.07892931
0.23474136 2 -0.82062357 2.54774737
-6.02907069
0.21494950 1 -13.39506212
#
Cu GTH-PADE-q1
1
0.58000000 0
3
0.84328288 3 0.97578662 0.31838619 -0.03250652
-0.82206962 0.08393146
-0.13323707
1.08954266 2 0.02457986 0.10522210
-0.24900093
1.29160225 1 -0.06529208
#
Cu GTH-PADE-q11
1 0 10
0.53000000 0
3
0.42373431 3 3.88805001 -1.26901549 0.55872509
3.27658391 -1.44262198
2.29009139
0.57217697 2 1.75127242 -0.15844220
0.37494269
0.26614275 1 -12.67695749
#
Zn GTH-PADE-q12
2 0 10
0.51000000 0
3
0.40086620 3 4.27870973 -1.40486350 0.69522313
3.62734196 -1.79505840
2.84956686
0.53961806 2 2.02388400 -0.18244417
0.43174171
0.25215059 1 -14.33836841
#
Zn GTH-PADE-q2
2
0.57000000 0
3
0.64071219 3 2.08855724 0.08453570 -0.22965773
-0.21827024 0.59297371
-0.94131659
0.96760483 2 0.16354600 0.09596150
-0.22708635
1.33035200 1 0.01048578
#
Zn GTH-PADE-q20
4 6 10
0.34000000 2 -0.62164886 1.27422289
3
0.23892824 2 0.30844368 12.35877752
-15.95511318
0.23960139 2 -9.43744220 8.39596370
-9.93423822
0.20656246 1 -14.03217427
#
Ga GTH-PADE-q13
3 0 10
0.49000000 0
3
0.38471302 3 4.83177912 -1.64143552 0.69123928
4.23816829 -1.78477215
2.83323796
0.58613014 2 1.94052725 0.12666261
-0.29973843
0.24080302 1 -15.79567538
#
Ga GTH-PADE-q3
2 1
0.56000000 0
3
0.61079074 3 2.36932516 0.09644314 -0.13462450
-0.24901512 0.34759896
-0.55179624
0.70459583 2 0.74630529 0.21683799
-0.51313234
0.98257967 1 0.07543656
#
Ge GTH-PADE-q4
2 2
0.54000000 0
3
0.49374254 3 3.82689099 -0.42611775 -0.32795553
1.10023129 0.84677753
-1.34421765
0.60106438 2 1.36251781 0.26511216
-0.62736987
0.78836851 1 0.19120485
#
As GTH-PADE-q5
2 3
0.52000000 0
3
0.45640025 3 4.56076106 -0.65545935 -0.33517391
1.69238876 0.86541531
-1.37380421
0.55056168 2 1.81224664 0.27329186
-0.64672658
0.68528272 1 0.31237276
#
Se GTH-PADE-q6
2 4
0.51000000 0
3
0.43253108 3 5.14513084 -0.79473967 -0.33405137
2.05200900 0.86251693
-1.36920317
0.47247252 2 2.85880607 0.24960384
-0.59067050
0.61342013 1 0.43482888
#
Br GTH-PADE-q7
2 5
0.50000000 0
3
0.42820734 3 5.39883713 -0.70499608 -0.32301656
1.82029205 0.83402517
-1.32397392
0.45532308 2 3.10882269 0.26715405
-0.63220188
0.55784727 1 0.55590294
#
Kr GTH-PADE-q8
2 6
0.50000000 0
3
0.41075893 3 5.91119429 -0.76196004 -0.35573234
1.96737236 0.91849694
-1.45806869
0.43025641 2 3.52435692 0.29208431
-0.69119763
0.51712005 1 0.62922850
#
Rb GTH-PADE-q1
1
1.09620685 2 0.84733274 -0.74812032
3
0.95569909 3 0.88746022 -0.34976454 -0.00164684
0.90308815 0.00425212
-0.00675003
1.15668058 2 0.46173448 -0.14203355
0.33611273
0.66432256 1 -1.36293829
#
Rb GTH-PADE-q9
3 6
0.49000000 2 4.50415106 -0.74101810
3
0.28230077 2 9.53632920 -3.67415744
9.48663373
0.30188614 2 2.20959243 -2.31371511
5.47524928
0.51489528 1 0.44937574
#
Sr GTH-PADE-q10
4 6
0.48000000 2 5.57145509 -1.07996304
3
0.27544056 2 9.99513531 -3.61608019
9.33667892
0.30224313 2 3.16912572 -1.71111259
4.04923144
0.50204544 1 0.43872821
#
Sr GTH-PADE-q2
2
1.01000000 2 0.68474888 -0.06212465
3
0.83756431 3 1.20039504 -0.35889978 -0.07706135
0.92667525 0.19897155
-0.31585755
1.17417825 2 0.43998339 -0.00771915
0.01826685
0.74317548 1 -1.38699026
#
Y GTH-PADE-q11
4 6 1
0.47500000 2 6.89262113 -1.44841137
3
0.25929613 2 11.06849407 -4.05874563
10.47963616
0.28851147 2 3.01907548 -1.80967898
4.28248210
0.50364209 2 0.33991901 -0.00795600
0.01804251
#
Y GTH-PADE-q3
2 0 1
0.90000000 1 -0.34389132
3
0.78245699 3 1.52065466 -0.57489340 -0.04611453
1.48436836 0.11906721
-0.18901334
1.00807397 2 0.79309422 -0.05899974
0.13961886
0.65385059 2 -1.25692979 0.03323415
-0.07536797
#
Zr GTH-PADE-q12
4 6 2
0.47000000 2 6.34261837 -1.73217100
3
0.26250960 2 11.10177456 -3.71411720
9.58980939
0.28881376 2 3.44681955 -1.78708731
4.22902044
0.58825239 2 0.33463695 0.08621617
-0.19551990
#
Zr GTH-PADE-q4
2 0 2
0.75000000 1 -0.78261098
3
0.64999821 3 1.73987747 -0.92494916 0.29407499
2.38820846 -0.75929835
1.20534876
0.87440769 2 1.01829381 -0.22321509
0.52822332
0.63066761 2 -1.17391058 -0.09356197
0.21217861
#
Nb GTH-PADE-q13
3 6 4
0.46000000 2 6.49406426 -1.83768021
3
0.24868531 2 12.40267367 -4.40226810
11.36660736
0.27339385 2 3.77628144 -2.07243755
4.90428236
0.46303255 2 0.41535030 -0.03813977
0.08649287
#
Nb GTH-PADE-q5
1 0 4
0.72400000 1 4.02105754
3
0.69970828 2 1.53265135 -0.55316427
1.42826399
0.84667164 2 0.60967518 -0.25218878
0.59678758
0.51607226 2 -2.69682992 0.74741000
-1.69496657
#
Mo GTH-PADE-q14
3 6 5
0.45000000 2 6.28568221 -2.23304572
3
0.25315413 2 12.32297742 -3.96895187
10.24778966
0.27580605 2 4.24039118 -1.98494381
4.69723438
0.58239730 2 0.40037465 0.13423957
-0.30442674
#
Mo GTH-PADE-q6
1 0 5
0.69900000 1 7.99586821
3
0.67812595 2 1.28960728 -0.38656751
0.99811301
0.80077140 2 0.30141227 -0.31338933
0.74161451
0.45338393 2 -2.80970771 3.00775463
-6.82094635
#
Tc GTH-PADE-q15
3 6 6
0.43000001 2 14.91001129 1.04638147
3
0.36972111 2 3.91740844 2.04044213
-5.26839892
0.35777235 2 -0.27000007 1.57949660
-3.73777116
0.51048733 2 -1.58670910 -0.49930056
1.13230724
#
Tc GTH-PADE-q7
1 0 6
0.67300000 1 13.31538067
3
0.67761188 2 0.81921767 -0.13495785
0.34845968
0.78427538 2 0.02867266 -0.27820911
0.65836292
0.51988975 2 -5.98422427 -0.31829379
0.72182246
#
Ru GTH-PADE-q16
3 6 7
0.43000000 2 13.58257130 0.59622675
3
0.36408374 2 4.48063220 2.04055059
-5.26867898
0.36405317 2 -0.32037214 1.29296495
-3.05971352
0.49585036 2 -1.59787017 -0.51393501
1.16549505
#
Ru GTH-PADE-q8
1 0 7
0.64721429 1 8.68772333
3
0.62565612 2 1.63786602 -0.51484914
1.32933477
0.74642487 2 0.63901157 -0.27483407
0.65037612
0.44035802 2 -4.88336495 1.35098513
-3.06374629
#
Rh GTH-PADE-q17
3 6 8
0.42000000 2 15.22501231 0.41591144
3
0.35005185 2 4.71529244 2.24847003
-5.80552464
0.35025339 2 -0.50469386 1.42536937
-3.37303956
0.49694980 2 -1.68559431 -0.61192128
1.38770701
#
Rh GTH-PADE-q9
1 0 8
0.62142857 1 5.39796233
3
0.59807882 2 2.24211131 -0.83330982
2.15159669
0.70958567 2 1.15527830 -0.29785195
0.70484635
0.36920687 2 -1.05305819 4.81701344
-10.92395969
#
Pd GTH-PADE-q10
0 0 10
0.59600000 1 5.20966476
3
0.58220422 2 2.41107608 -0.89811394
2.31892024
0.68878713 2 1.22725330 -0.32032214
0.75802053
0.44283523 2 -4.37713124 -0.18223540
0.41327105
#
Pd GTH-PADE-q18
2 6 10
0.41000000 2 7.74080288 -3.49552344
3
0.22665064 2 15.68903474 -5.05860804
13.06126979
0.26538109 2 6.38482203 -1.11592132
2.64075183
0.46990217 2 0.62474589 0.10712927
-0.24294634
#
Ag GTH-PADE-q1
1
0.65000000 1 -2.37606096
3
1.01270456 3 0.89793134 0.28982424 0.00726736
-0.74832297 -0.01876424
0.02978730
1.23584202 2 0.13008068 0.11726324
-0.27749548
1.01615913 1 -0.03884235
#
Ag GTH-PADE-q11
1 0 10
0.57000000 1 1.01705324
3
0.49890039 3 2.99028401 -1.51526425 0.53817162
3.91239548 -1.38955314
2.20584723
0.63000853 2 1.81396786 -0.55123072
1.30444997
0.38765955 2 -3.42007573 0.44975502
-1.01994852
#
Cd GTH-PADE-q12
2 0 10
0.55000000 1 2.38271306
3
0.49150479 3 3.20793247 -1.60378823 0.38651363
4.14096341 -0.99797391
1.58423446
0.59856481 2 1.94014994 -0.64058146
1.51589242
0.37787436 2 -4.19007193 0.33960669
-0.77015558
#
Cd GTH-PADE-q2
2
0.62500000 1 -1.79683799
3
0.82846467 3 1.48529241 0.16450606 -0.09953846
-0.42475283 0.25700719
-0.40798627
0.97287254 2 0.46920843 0.18936149
-0.44811107
1.24094900 1 0.06541164
#
In GTH-PADE-q13
2 1 10
0.53000000 1 2.39540385
3
0.47408054 3 3.55441064 -1.84126870 0.38183068
4.75413535 -0.98588258
1.56504008
0.55981945 2 2.22366425 -0.86006177
2.03527762
0.36048751 2 -4.56641372 0.34120718
-0.77378515
#
In GTH-PADE-q3
2 1
0.61000000 1 2.86577676
3
0.77060197 3 1.25619360 0.15385620 -0.06790534
-0.39725499 0.17533083
-0.27832906
0.85813160 2 0.49445864 0.16091263
-0.38078878
1.08869090 1 0.12920778
#
Sn GTH-PADE-q4
2 2
0.60500000 1 4.61091234
3
0.66354369 3 1.64879146 0.05498623 -0.14066273
-0.14197384 0.36318961
-0.57654563
0.74586492 2 0.76935544 0.18807652
-0.44507028
0.94445897 1 0.22511508
#
Sb GTH-PADE-q5
2 3
0.59000000 1 6.68022783
3
0.59768356 3 1.95147672 -0.01453812 -0.19191821
0.03753727 0.49553069
-0.78663058
0.67212204 2 0.97031285 0.19722998
-0.46673132
0.85655729 1 0.30010262
#
Te GTH-PADE-q6
2 4
0.57500000 1 9.38708481
3
0.55645602 3 2.04689031 0.01136047 -0.21497109
-0.02933260 0.55505297
-0.88111927
0.61526187 2 1.03347754 0.20333245
-0.48117240
0.80510072 1 0.31741073
#
I GTH-PADE-q7
2 5
0.56000000 1 14.66182521
3
0.55283008 3 1.33805374 0.32333643 -0.11404312
-0.83485108 0.29445806
-0.46743768
0.56225147 2 0.67449617 0.24415947
-0.57778677
0.79432495 1 0.22434543
#
Xe GTH-PADE-q8
2 6
0.56000000 1 12.73427972
3
0.50737118 3 2.23645069 0.15629453 -0.27630330
-0.40355073 0.71341207
-1.13250655
0.54102371 2 1.13004299 0.31810090
-0.75276413
0.72982111 1 0.28013078
#
Cs GTH-PADE-q1
1
1.20000000 0
3
1.22473727 3 0.61152657 -0.09288578 -0.07173455
0.23983004 0.18521782
-0.29402418
1.28047759 2 0.24489277 -0.09604275
0.22727863
1.10752212 1 -0.54216260
#
Cs GTH-PADE-q9
3 6
0.54000000 2 35.23443810 -3.31807009
4
0.45682103 2 -0.28237849 1.07705949
-2.78095565
0.36246700 2 -2.69673321 0.96809883
-2.29093996
0.76146205 1 0.18375440
0.33350703 1 -17.94825944
#
Ba GTH-PADE-q10
4 6
0.54000000 2 24.47865325 -2.50084994
4
0.51477613 2 1.04672903 0.37847454
-0.97721707
0.37519011 2 -0.20243912 -0.28749217
0.68033065
0.66540319 1 0.37841850
0.30492043 1 -18.79520777
#
Ba GTH-PADE-q2
2
1.20000000 0
3
1.01618684 3 0.92259259 -0.29570030 -0.08135711
0.76349489 0.21006316
-0.33346493
1.24987991 2 0.44716819 -0.06384326
0.15108073
0.93715823 1 -0.71893382
#
La GTH-PADE-q11
4 6 1
0.53500000 2 19.90930823 -1.47483023
4
0.55177542 2 1.29327192 0.43447877
-1.12181937
0.47630806 3 1.17252682 0.35023609 0.00887640
-0.82880986 -0.02100539
0.02985728
0.62667220 1 0.32837704
0.29931017 1 -18.26943896
#
Ce GTH-PADE-q12
4 6 0 2
0.53500000 2 18.84746984 -0.76563607
4
0.52179048 2 1.32161643 0.65857911
-1.70044394
0.47032440 2 0.97264078 0.61330161
-1.45133651
0.70359268 1 0.07424079
0.30671668 1 -17.21478997
#
Pr GTH-PADE-q13
4 6 0 3
0.53208333 2 18.42473909 -0.65766893
4
0.52684996 2 1.01262106 0.66537143
-1.71798165
0.45889736 2 1.11706004 0.78265878
-1.85210872
0.74760989 1 0.01757109
0.30077296 1 -17.89711891
#
Nd GTH-PADE-q14
4 6 0 4
0.52916670 2 17.81503043 -0.59479767
4
0.50299986 2 1.52910988 0.83413680
-2.15373194
0.46701290 2 0.72155346 0.69619548
-1.64749920
0.32528958 1 -0.54324017
0.29474281 1 -18.52022760
#
Pm GTH-PADE-q15
4 6 0 5
0.52625000 2 18.25172292 -0.49210744
4
0.48987856 2 1.30897757 0.97124774
-2.50775088
0.47226017 2 0.16051238 0.66146221
-1.56530528
0.47370914 1 -0.42995241
0.29152652 1 -19.30505668
#
Sm GTH-PADE-q16
4 6 0 6
0.52333337 2 17.20679172 -0.53280292
4
0.47967676 2 1.72363519 1.02996853
-2.65936731
0.49059775 2 -0.08240311 0.46948681
-1.11100858
0.47084026 1 -0.41063034
0.28404049 1 -19.98429201
#
Eu GTH-PADE-q17
4 6 0 7
0.52041668 2 17.37351625 -0.64846778
4
0.46904261 2 1.76363790 1.12972280
-2.91693172
0.44590722 2 0.51804594 0.90228057
-2.13518555
0.49003840 1 -0.42611996
0.27840128 1 -20.94652763
#
Gd GTH-PADE-q18
4 6 0 8
0.51750004 2 17.51255640 -0.71953420
4
0.46201372 2 1.55185591 1.18850339
-3.06870256
0.45695327 2 -0.05834713 0.71741382
-1.69771095
0.48236813 1 -0.56260077
0.27338980 1 -21.92349011
#
Tb GTH-PADE-q19
4 6 0 9
0.51458335 2 17.60361623 -0.82808004
4
0.44869440 2 1.71848088 1.33046245
-3.43523929
0.42422013 2 0.56239978 1.17553634
-2.78182671
0.48280866 1 -0.62580219
0.26825995 1 -22.91169709
#
Dy GTH-PADE-q20
4 6 0 10
0.51166666 2 16.99433138 -0.95529792
4
0.44059045 2 1.94031950 1.37870375
-3.55979777
0.43464206 2 0.01431536 0.86469334
-2.04623793
0.46722880 1 -0.66892417
0.26167045 1 -23.92235817
#
Ho GTH-PADE-q21
4 6 0 11
0.50875002 2 16.78157003 -1.17351448
4
0.43221176 2 2.05279689 1.42314101
-3.67453429
0.42013792 2 0.25329464 0.99529117
-2.35528878
0.44713057 1 -0.74286267
0.25499226 1 -25.19721081
#
Er GTH-PADE-q22
4 6 0 12
0.50583333 2 17.10529281 -1.43095318
4
0.41994801 2 2.14450257 1.54307528
-3.98420323
0.41445530 2 0.05408736 0.96959341
-2.29447680
0.41838497 1 -0.99900632
0.24912591 1 -26.69680936
#
Tm GTH-PADE-q23
4 6 0 13
0.50291669 2 17.24729254 -1.62769708
4
0.41337286 2 1.94719583 1.59627195
-4.12155644
0.40992301 2 -0.09449281 0.93984837
-2.22408718
0.39287009 1 -1.35330770
0.24391696 1 -28.10415875
#
Yb GTH-PADE-q24
4 6 0 14
0.50000000 2 17.35714421 -1.77391642
4
0.40230918 2 2.12077095 1.86019003
-4.80298999
0.41435774 2 -0.92321216 0.70931244
-1.67853959
0.44402468 1 -0.88996733
0.23829829 1 -29.93285367
#
Lu GTH-PADE-q25
4 6 1 14
0.49700000 2 17.03705292 -1.66161023
4
0.39120615 2 2.18467779 2.10393860
-5.43234610
0.39389567 2 -0.71981878 1.15101512
-2.72379890
0.43651827 1 -1.17324513
0.23262926 1 -31.85226177
#
Hf GTH-PADE-q12
4 6 2
0.56000000 2 5.13480056 0.52919062
3
0.42281035 3 2.56444209 2.32910852 0.27075363
-6.01373234 -0.69908286
1.10975964
0.47268130 2 -1.02527490 0.79129612
-1.87254839
0.42638752 2 1.45936326 2.32948018
-5.28276448
#
Ta GTH-PADE-q13
4 6 3
0.55000000 2 4.54623627 0.77942234
3
0.42185350 3 2.70813558 2.24282880 0.23120613
-5.79095906 -0.59697167
0.94766314
0.46134516 2 -0.72485277 0.93609767
-2.21521141
0.41099434 2 1.34849472 2.37542018
-5.38694662
#
Ta GTH-PADE-q5
2 0 3
0.74400000 1 3.62311645
3
0.58180113 2 2.00533833 -1.17236605
3.02703613
0.77064628 2 0.51856664 -0.50091380
1.18537841
0.53436996 2 -2.20220040 0.73493457
-1.66667495
#
W GTH-PADE-q14
4 6 4
0.54000000 2 4.80025094 0.90154434
3
0.41856963 3 2.69220433 2.33255747 0.29723855
-6.02263750 -0.76746663
1.21831550
0.44955492 2 -0.70208426 1.03602407
-2.45168043
0.39960167 2 1.17743639 2.44891670
-5.55362106
#
W GTH-PADE-q6
2 0 4
0.71900000 1 4.05844991
3
0.58246289 2 2.16116556 -1.06177835
2.74149991
0.74230741 2 0.60097339 -0.54932611
1.29994284
0.53495887 2 -2.51706347 0.34797654
-0.78913661
#
Re GTH-PADE-q15
4 6 5
0.53000000 2 5.59266028 0.94395680
3
0.40325199 3 2.76072043 2.47732079 0.21194880
-6.39641476 -0.54724946
0.86873158
0.44095069 2 -0.90054631 1.06118049
-2.51121137
0.39039544 2 0.87525142 2.50135628
-5.67254285
#
Re GTH-PADE-q7
2 0 5
0.69300000 1 8.18081618
3
0.50981621 2 2.26937936 -1.36659354
3.52852934
0.74583906 2 0.49669329 -0.39123421
0.92582911
0.50095420 2 -3.68962967 0.83544051
-1.89460099
#
Os GTH-PADE-q16
4 6 6
0.52000000 2 5.61307299 0.92195476
3
0.41057830 3 2.78575826 2.59185074 0.54822025
-6.69212983 -1.41549860
2.24703437
0.42239546 2 -0.59000550 1.27547446
-3.01832347
0.38025200 2 0.88013282 2.52796761
-5.73289168
#
Os GTH-PADE-q8
2 0 6
0.66700000 1 9.44045936
3
0.51030708 2 2.40236688 -1.17998407
3.04670577
0.71755329 2 0.49952321 -0.44509384
1.05328427
0.48758605 2 -4.14203471 0.73468110
-1.66610013
#
Ir GTH-PADE-q17
4 6 7
0.51000000 2 4.90450946 1.31378645
3
0.40446887 3 3.24327835 2.83328456 0.72142882
-7.31550927 -1.86272120
2.95697824
0.41142571 2 -0.38057445 1.48088044
-3.50440273
0.37642813 2 0.75431547 2.59088743
-5.87558042
#
Ir GTH-PADE-q9
2 0 7
0.64100000 1 10.72001591
3
0.50996044 2 2.44599887 -1.08871009
2.81103736
0.68497052 2 0.46179182 -0.55134721
1.30472564
0.47174528 2 -4.54548411 0.72115617
-1.63542847
#
Pt GTH-PADE-q10
1 0 9
0.61600000 1 11.02741707
3
0.52013211 2 2.44743006 -1.02260695
2.64035978
0.65897566 2 0.40845297 -0.69628711
1.64771604
0.45124318 2 -4.55229454 0.92706936
-2.10239568
#
Pt GTH-PADE-q18
3 6 9
0.50000000 2 5.44583159 1.15638204
3
0.40994150 3 2.99436565 2.88489700 1.03520925
-7.44877202 -2.67289879
4.24309529
0.39865199 2 -0.22518140 1.59606293
-3.77697426
0.36796397 2 0.63206655 2.53790667
-5.75543134
#
Au GTH-PADE-q1
1
0.65000000 2 -1.96371223 -1.69812291
2
0.91930757 3 1.53959915 0.18155717 -0.19323771
-0.46877861 0.49893761
-0.79203890
1.14035080 3 0.47122943 0.21024830 -0.06235977
-0.49753827 0.14757016
-0.20975780
#
Au GTH-PADE-q11
1 0 10
0.59000000 1 11.60442790
3
0.52117975 2 2.53861359 -1.04613664
2.70111320
0.63061306 2 0.39485270 -0.86959213
2.05783056
0.44070643 2 -4.71906966 0.72777081
-1.65042907
#
Hg GTH-PADE-q12
2 0 10
0.57000000 1 2.13457183
3
0.52180188 2 3.29392021 -1.80519780
4.66100069
0.62164790 2 2.10096040 -0.71415047
1.68998846
0.40189401 2 -1.66988578 1.09060737
-2.47326503
#
Hg GTH-PADE-q2
2
0.64000000 1 -3.29632880
3
0.81210780 3 1.76504143 0.18053035 -0.19516558
-0.46612737 0.50391537
-0.79994085
1.05371378 2 0.47405588 0.22473320
-0.53181582
1.10000000 1 0.12063831
#
Tl GTH-PADE-q13
2 1 10
0.55000000 1 7.30188582
3
0.50242266 2 3.32656022 -1.68141322
4.34139027
0.57201594 2 1.27280729 -1.26443781
2.99220598
0.39318504 2 -3.20065227 1.32653373
-3.00829573
#
Tl GTH-PADE-q3
2 1
0.63000000 1 -1.23584552
3
0.75400547 3 1.87576571 0.11761462 -0.19062668
-0.30367964 0.49219597
-0.78133689
0.90374170 2 0.75966830 0.24793467
-0.58672051
1.06351212 1 0.24761396
#
Pb GTH-PADE-q4
2 2
0.61750000 1 0.75314257
3
0.70525860 3 1.97992741 0.06388872 -0.19665860
-0.16495996 0.50777033
-0.80606040
0.84664105 2 0.86442030 0.22860106
-0.54096885
0.97193857 1 0.37496708
#
Bi GTH-PADE-q5
2 3
0.60500000 1 6.67943714
3
0.67885795 3 1.37763378 0.19895396 -0.11491910
-0.51369691 0.29671983
-0.47102814
0.79867267 2 0.65557809 0.17026993
-0.40293219
0.93468255 1 0.37847579
#
Po GTH-PADE-q6
2 4
0.59250000 1 10.41173070
3
0.64794961 3 1.14420296 0.28499406 -0.08280174
-0.73585149 0.21379318
-0.33938616
0.74894708 2 0.59456184 0.14942108
-0.35359482
0.88046840 1 0.43323228
#
At GTH-PADE-q7
2 5
0.58000000 1 13.52041116
3
0.62782694 3 0.94555652 0.37409257 -0.04645981
-0.96590285 0.11995872
-0.19042856
0.70982320 2 0.52707805 0.13472635
-0.31882073
0.83836499 1 0.46894787
#
Rn GTH-PADE-q8
2 6
0.57000000 1 14.62918461
3
0.61518195 3 0.98183224 0.40238854 -0.02938821
-1.03896274 0.07588004
-0.12045583
0.67669721 2 0.61227859 0.14541822
-0.34412231
0.78833715 1 0.55774596
#
################################################################################
#
# PBE functional
#
################################################################################
#
H GTH-PBE-q1
1
0.20000000 2 -4.17890044 0.72446331
0
#
He GTH-PBE-q2
2
0.20000000 2 -9.12214383 1.70270770
0
#
Li GTH-PBE-q3
3
0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207
0
#
Be GTH-PBE-q4
4
0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912
0
#
B GTH-PBE-q3
2 1
0.41899146 2 -5.85946171 0.90375643
2
0.37132046 1 6.29728018
0.36456309 0
#
C GTH-PBE-q4
2 2
0.33847124 2 -8.80367398 1.33921085
2
0.30257575 1 9.62248665
0.29150694 0
#
N GTH-PBE-q5
2 3
0.28379052 2 -12.41522559 1.86809592
2
0.25540500 1 13.63026257
0.24549453 0
#
O GTH-PBE-q6
2 4
0.24455430 2 -16.66721480 2.48731132
2
0.22095592 1 18.33745811
0.21133247 0
#
F GTH-PBE-q7
2 5
0.21492959 2 -21.57302836 3.19977615
2
0.19468402 1 23.74354045
0.18615608 0
#
Ne GTH-PBE-q8
2 6
0.19000000 2 -27.12015973 4.36044962
2
0.17605938 2 28.17737082 0.83365601
-1.07624528
0.19547452 1 -0.23629360
#
Na GTH-PBE-q9
3 6
0.23652322 2 0.29510499 -0.91388488
2
0.14356046 1 34.60149228
0.12993224 1 -14.27746168
#
Mg GTH-PBE-q10
4 6
0.19275787 2 -20.57539077 3.04016732
2
0.14140682 1 41.04729209
0.10293187 1 -9.98562566
#
Mg GTH-PBE-q2
2
0.57696017 1 -2.69040744
2
0.59392350 2 3.50321099 -0.71677167
0.92534825
0.70715728 1 0.83115848
#
Al GTH-PBE-q3
2 1
0.45000000 1 -7.55476126
2
0.48743529 2 6.95993832 -1.88883584
2.43847659
0.56218949 1 1.86529857
#
Si GTH-PBE-q4
2 2
0.44000000 1 -6.26928833
2
0.43563383 2 8.95174150 -2.70627082
3.49378060
0.49794218 1 2.43127673
#
P GTH-PBE-q5
2 3
0.43000000 1 -5.87594327
2
0.39637742 2 11.00886207 -3.47035607
4.48021042
0.44829838 1 3.05606416
#
S GTH-PBE-q6
2 4
0.42000000 1 -5.98626038
2
0.36482035 2 13.14354448 -4.24183045
5.47617957
0.40948048 1 3.70089057
#
Cl GTH-PBE-q7
2 5
0.41000000 1 -6.39208181
2
0.33953864 2 15.21898983 -4.93452321
6.37044208
0.37847416 1 4.33877527
#
Ar GTH-PBE-q8
2 6
0.40000000 1 -7.10000000
2
0.31881468 2 17.25203807 -5.58548836
7.21083447
0.35337019 1 4.97421551
#
Ca GTH-PBE-q10
4 6
0.39000000 2 -4.16707222 -1.58379781
3
0.28935572 2 20.53187635 -7.12978578
9.20451387
0.32788206 2 5.80560513 -0.42875336
0.50730782
0.67961713 1 0.05806826
#
Ti GTH-PBE-q12
4 6 2
0.38000000 2 8.71144218 -0.70028677
3
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087501
-10.49616087
0.24331694 1 -9.40665268
#
Zr GTH-PBE-q12
4 6 2
0.47000000 2 7.79605677 -1.89321030
3
0.25982885 2 23.38087417 -8.57193933
11.06632609
0.28896899 2 8.59276581 -5.37735808
6.36257589
0.58124504 2 0.02781064 0.27686186
-0.31393184
#
################################################################################
#
# OLYP functional
#
################################################################################
#
H GTH-OLYP-q1
1
0.20000000 2 -4.16025705 0.71696182
0
#
O GTH-OLYP-q6
2 4
0.24340006 2 -16.34721549 2.41772603
2
0.22079018 1 18.31443918
0.22008988 0
#
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