/usr/share/cp2k/BASIS_pob-TZVP is in cp2k-data 5.1-3.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 | # Basis Sets for Solid-State Calculations
#
# Consistent Gaussian basis sets for solid-state calculations
#
# By Michael F. Peintinger, Daniel Vilela Oliveira and Thomas Bredow
#
#
#
# How to cite:
# Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of
# Triple-Zeta valence with polarization quality for solid-State Calculations.
# J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153
#
#@article {JCC:JCC23153,
#author = {Peintinger, Michael F. and Oliveira, Daniel Vilela and Bredow, Thomas},
#title = {Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations},
#journal = {Journal of Computational Chemistry},
#publisher = {Wiley Subscription Services, Inc., A Wiley Company},
#issn = {1096-987X},
#url = {http://dx.doi.org/10.1002/jcc.23153},
#doi = {10.1002/jcc.23153},
#pages = {451--459},
#keywords = {CRYSTAL, basis sets, TZVP, solid-state calculations},
#year = {2012},
#}
#
########################################################################################################################
#01_H 04_Be 06_C 08_O 11_Na 13_Al 15_P 17_Cl 20_Ca 22_Ti 24_Cr 26_Fe 28_Ni 30_Zn 32_Ge 34_Se
#03_Li 05_B 07_N 09_F 12_Mg 14_Si 16_S 19_K 21_Sc 23_V 25_Mn 27_Co 29_Cu 31_Ga 33_As 35_Br
########################################################################################################################
H pob-TZVP
4
1 0 0 3 1
34.061341000 0.00602519780
5.1235746000 0.04502109400
1.1646626000 0.20189726000
2 0 0 1 1
0.4157455100 1.00000000000
2 0 0 1 1
0.1795111000 1.00000000000
2 1 1 1 1
0.8000000000 1.00000000000
Li pob-TZVP
5
1 0 0 6 1
6269.2628010 0.00020540968826
940.31612431 0.00159165540890
214.22107528 0.00828698297070
60.759840184 0.03385637424900
19.915152032 0.11103225876000
7.3171509797 0.27449383329000
2 0 0 2 1
2.9724674216 0.23792456411000
1.2639852314 0.30765411924000
2 0 0 1 1
0.5025516200 1.00000000000000
2 0 0 1 1
0.1000746200 1.00000000000000
2 1 1 1 1
0.1450713300 1.00000000000000
Be pob-TZVP
5
1 0 0 6 1
4700.2365626 0.00023584389316
704.82845622 0.00182437910190
160.43110478 0.00939661482240
45.425347336 0.03690892415900
14.798334125 0.10897561281000
5.3512452537 0.21694284551000
2 0 0 2 1
2.1542044819 0.44695408857000
0.9336374440 0.20866985771000
2 0 0 1 1
0.24174508 1.00000000000000
2 0 0 1 1
0.12111452 1.00000000000000
2 1 1 1 1
0.79262157 1.00000000000000
B pob-TZVP
8
1 0 0 6 1
8564.86606870 0.00022837198155
1284.15162630 0.00176825764470
292.278716040 0.00914070805160
82.7754691760 0.03634263898900
27.0179392690 0.11063458441000
9.81496196600 0.23367344321000
2 0 0 2 1
3.93185590590 0.41818777978000
1.65955997120 0.22325473798000
2 0 0 1 1
0.53318702000 1.00000000000000
2 0 0 1 1
0.26659351000 1.00000000000000
2 1 1 4 1
22.4538758030 0.00502655751790
5.10450583300 0.03280173896500
1.49860813440 0.13151230768000
0.50927831315 0.33197167769000
2 1 1 1 1
0.53857716000 1.00000000000000
2 1 1 1 1
0.26928858000 1.00000000000000
3 2 2 1 1
0.75005942000 1.00000000000000
C pob-TZVP
8
1 0 0 6 1
13575.349682 0.00022245814352
2035.2333680 0.00172327382520
463.22562359 0.00892557153140
131.20019598 0.03572798450200
42.853015891 0.11076259931000
15.584185766 0.24295627626000
2 0 0 2 1
6.2067138508 0.41440263448000
2.5764896527 0.23744968655000
2 0 0 1 1
0.4941102000 1.00000000000000
2 0 0 1 1
0.1644071000 1.00000000000000
2 1 1 4 1
34.697232244 0.00533336578050
7.9582622826 0.03586410909200
2.3780826883 0.14215873329000
0.8143320818 0.34270471845000
2 1 1 1 1
0.5662417100 1.00000000000000
2 1 1 1 1
0.2673545000 1.00000000000000
3 2 2 1 1
0.8791584200 1.00000000000000
N pob-TZVP
8
1 0 0 6 1
19730.800647 0.00021887984991
2957.8958745 0.00169607088030
673.22133595 0.00879546035380
190.68249494 0.03535938260500
62.295441898 0.11095789217000
22.654161182 0.24982972552000
2 0 0 2 1
8.9791477428 0.4062389614800
3.6863002370 0.2433821717600
2 0 0 1 1
0.7865398200 1.0000000000000
2 0 0 1 1
0.2677997200 1.0000000000000
2 1 1 4 1
49.200380510 0.0055552416751
11.346790537 0.0380523797230
3.4273972411 0.1495367102900
1.1785525134 0.3494930523000
2 1 1 1 1
0.3780331700 1.0000000000000
2 1 1 1 1
0.1473661500 1.0000000000000
3 2 2 1 1
0.3612294900 1.0000000000000
O pob-TZVP
8
1 0 0 6 1
27032.382631 0.00021726302465
4052.3871392 0.00168386621990
922.32722710 0.00873956162650
261.24070989 0.03523996880800
85.354641351 0.11153519115000
31.035035245 0.25588953961000
2 0 0 2 1
12.260860728 0.39768730901000
4.9987076005 0.24627849430000
2 0 0 1 1
1.0987136000 1.00000000000000
2 0 0 1 1
0.3565870100 1.00000000000000
2 1 1 4 1
63.274954801 0.0060685103418
14.627049379 0.0419125758240
4.4501223456 0.1615384108800
1.5275799647 0.3570695131100
2 1 1 1 1
0.5489735000 1.0000000000000
2 1 1 1 1
0.1858671100 1.0000000000000
3 2 2 1 1
0.2534621300 1.0000000000000
F pob-TZVP
8
1 0 0 6 1
35479.100441 0.00021545014888
5318.4728983 0.00167006865270
1210.4810975 0.00867332114760
342.85518140 0.03504993317500
112.01943181 0.11165320133000
40.714740248 0.25988506647000
2 0 0 2 1
16.039678111 0.39422966880000
6.5038186740 0.24998238551000
2 0 0 1 1
1.4420074900 1.00000000000000
2 0 0 1 1
0.4597725800 1.00000000000000
2 1 1 4 1
80.233900483 0.00636859991340
18.594010743 0.04430314353000
5.6867902653 0.16867248708000
1.9511006294 0.36166346255000
2 1 1 1 1
0.6322845200 1.00000000000000
2 1 1 1 1
0.1983553200 1.00000000000000
3 2 2 1 1
0.5631263500 1.00000000000000
Na pob-TZVP
9
1 0 0 7 1
26041.1099270 0.00061806342811
3906.12685480 0.00477486044140
888.974549930 0.02447168482900
251.454979610 0.09475539497700
81.6501435120 0.26867496920000
28.9041584010 0.47925475440000
10.6257829320 0.33248591469000
2 0 0 3 1
53.7694101790 0.01952773187200
16.3082430250 0.09264801079400
2.37303841250 -0.39938670172000
3 0 0 2 1
0.95730772603 1.64285953910000
0.40806460959 0.55692596966000
3 0 0 1 1
0.67460191000 1.00000000000000
3 0 0 1 1
0.10055549000 1.00000000000000
2 1 1 5 1
138.079799890 0.00579518919290
32.2327003930 0.04162084625100
9.98160753600 0.16281916885000
3.48220339280 0.36011784647000
1.22991346200 0.44858979889000
2 1 1 1 1
0.40094322000 1.00000000000000
2 1 1 1 1
0.10067345000 1.00000000000000
3 2 2 1 1
1.04630000000 1.00000000000000
Mg pob-TZVP
9
1 0 0 7 1
31438.3495550 0.00060912311326
4715.51533540 0.00470661964650
1073.16292470 0.02413582065700
303.572387680 0.09362895983400
98.6262510420 0.26646742093000
34.9438084170 0.47890929917000
12.8597851990 0.33698490286000
2 0 0 3 1
64.8769130040 0.01918088930700
19.7255207770 0.09091370439200
2.89518043390 -0.39563756125000
3 0 0 2 1
1.19604547100 1.68276033730000
0.54329451156 0.52141091954000
3 0 0 1 1
1.34711883000 1.00000000000000
3 0 0 1 1
0.34506887000 1.00000000000000
2 1 1 5 1
179.871896120 0.00537995490180
42.1200693760 0.03931801409800
13.1205030320 0.15740129476000
4.62575036090 0.35919094128000
1.66952110160 0.45533379310000
2 1 1 1 1
0.56631001000 1.00000000000000
2 1 1 1 1
0.18813966000 1.00000000000000
3 2 2 1 1
0.69355357000 1.00000000000000
Al pob-TZVP
10
1 0 0 7 1
37792.5507720 0.00057047888709
5668.06821650 0.00440930165380
1289.85828410 0.02263096741100
364.865960280 0.08802564429500
118.576315150 0.25223701612000
42.0248676050 0.45960547169000
15.4995016290 0.33277886014000
2 0 0 3 1
75.2080265980 0.01925056019000
23.0314089720 0.08790674395200
3.63487976490 -0.34246704535000
3 0 0 2 1
1.60650499570 1.51062660580000
0.76103394581 0.58071016470000
3 0 0 1 1
0.69881874000 1.00000000000000
3 0 0 1 1
0.34940937000 1.00000000000000
2 1 1 5 1
452.523031920 0.00231108124660
107.081950490 0.01856864182300
34.1310212550 0.08721623703500
12.5870374280 0.26902101523000
4.98119197040 0.52128324272000
3 1 1 1 1
1.93791887000 1.00000000000000
3 1 1 1 1
0.72047185000 1.00000000000000
3 1 1 1 1
0.18328583000 1.00000000000000
3 2 2 1 1
0.57798580000 1.00000000000000
Si pob-TZVP
10
1 0 0 7 1
44773.358078 0.00055914765868
6717.1992104 0.00432060401890
1528.8960325 0.02218709646000
432.54746585 0.08648924911600
140.61505226 0.24939889716000
49.857636724 0.46017197366000
18.434974885 0.34250236575000
2 0 0 3 1
86.533886111 0.02130006300700
26.624606846 0.09467613931800
4.4953057159 -0.32616264859000
3 0 0 2 1
2.1035045710 1.39808038500000
1.0106094922 0.63865786699000
3 0 0 1 1
0.7422443800 1.00000000000000
3 0 0 1 1
0.2160762500 1.00000000000000
2 1 1 5 1
394.47503628 0.00262856939590
93.137683104 0.02055625774900
29.519608742 0.09207026280100
10.781663791 0.25565889739000
4.1626574778 0.42111707185000
3 1 1 1 1
1.4499318500 1.00000000000000
3 1 1 1 1
0.5949286700 1.00000000000000
3 1 1 1 1
0.1146786100 1.00000000000000
3 2 2 1 1
0.5074090300 1.00000000000000
P pob-TZVP
10
1 0 0 7 1
52426.999233 0.0005520716410
7863.2660552 0.0042678595308
1789.5227333 0.0219315291860
506.27300165 0.0856671683730
164.60698546 0.2484068660500
58.391918722 0.4633675397100
21.643663201 0.3535055815600
2 0 0 3 1
99.013837620 0.0218956799580
30.550439817 0.0956504702950
5.4537087661 -0.2945427018600
3 0 0 2 1
2.6503362563 1.3294381200000
1.2726688867 0.6610939647300
3 0 0 1 1
0.3072409700 1.0000000000000
3 0 0 1 1
0.1102708300 1.0000000000000
2 1 1 5 1
472.27219248 0.0025710623052
111.58882756 0.0202502979990
35.445936418 0.0915807167870
12.990776875 0.2574945401400
5.0486221658 0.4286289975800
3 1 1 1 1
1.8889755200 1.0000000000000
3 1 1 1 1
0.4424064200 1.0000000000000
3 1 1 1 1
0.1573225300 1.0000000000000
3 2 2 1 1
0.5061295000 1.0000000000000
S pob-TZVP
10
1 0 0 7 1
60700.928104 0.00054695944225
9102.6106854 0.00422972245570
2071.4166009 0.02174782415900
586.02476821 0.08510005358900
190.55395021 0.24799128459000
67.630384260 0.46703640406000
25.127306905 0.36434587550000
2 0 0 3 1
112.57463010 0.02167004024000
34.795554217 0.09360230176000
6.5115556215 -0.26068001422000
3 0 0 2 1
3.2399032261 1.28420894350000
1.5477160881 0.66036416584000
3 0 0 1 1
0.2887335200 1.00000000000000
3 0 0 1 1
0.1153457200 1.00000000000000
2 1 1 5 1
564.36716027 0.00247967963170
133.42624379 0.01967793025000
42.468271189 0.08998000825800
15.616527580 0.25705880575000
6.1093988469 0.43515167292000
3 1 1 1 1
2.0359436000 1.00000000000000
3 1 1 1 1
0.3337928300 1.00000000000000
3 1 1 1 1
0.1155009100 1.00000000000000
3 2 2 1 1
0.5207010100 1.00000000000000
Cl pob-TZVP
10
1 0 0 7 1
69507.990945 0.00054314897497
10426.156880 0.00419904639610
2373.2334061 0.02159214167900
671.56420071 0.08459885009400
218.41999790 0.24757249724000
77.572249714 0.47016930228000
28.888815277 0.37436370716000
2 0 0 3 1
127.10527185 0.02518216660300
39.339582961 0.10786112456000
7.6740679989 -0.27408821574000
3 0 0 2 1
3.8745627630 1.32138750140000
1.8385832573 0.68636955368000
3 0 0 1 1
0.4498594500 1.00000000000000
3 0 0 1 1
0.1363703100 1.00000000000000
2 1 1 5 1
666.50423284 0.00236326638360
157.64241690 0.01887930037400
50.262520978 0.08720634127300
18.536078105 0.25285612970000
7.2940532777 0.43507154820000
3 1 1 1 1
2.80149164000 1.00000000000000
3 1 1 1 1
0.73964278000 1.00000000000000
3 1 1 1 1
0.21056105000 1.00000000000000
3 2 2 1 1
0.23728440000 1.00000000000000
K pob-TZVP
11
1 0 0 8 1
153976.183250 0.00023662636107
23082.4976720 0.00183429291370
5253.23447450 0.00953105277690
1486.95501330 0.03863840698000
484.063337260 0.12480768502000
173.566539800 0.29278861009000
67.1163814640 0.40633425860000
26.3395020540 0.20077215860000
2 0 0 4 1
172.876935670 -0.02420096093600
53.0586490630 -0.11553095040000
7.92127539640 0.57455545175000
3.21088804720 0.57023185107000
3 0 0 2 1
4.56620708950 -0.22615763466000
0.70209907282 0.75528392045000
4 0 0 1 1
0.91009660000 1.00000000000000
4 0 0 1 1
0.31839021000 1.00000000000000
4 0 0 1 1
0.10000178000 1.00000000000000
2 1 1 6 1
728.184498730 0.00261506897920
172.132650610 0.02067363083500
54.8298470750 0.09320560387000
20.1662664940 0.25436518210000
7.86107288060 0.39131132810000
3.11052131320 0.22481345943000
3 1 1 3 1
11.7573374920 -0.02577728921700
1.51396174110 0.57359428604000
0.58328591795 1.07983200020000
3 1 1 1 1
0.31652437000 1.00000000000000
3 1 1 1 1
0.12001438000 1.00000000000000
3 2 2 1 1
0.29120633000 1.00000000000000
Ca pob-TZVP
11
1 0 0 8 1
172517.326850 0.00023317502546
25861.5192750 0.00180765219800
5885.66186680 0.00939438442550
1665.97300310 0.03810840900900
542.367181480 0.12331203853000
194.578034920 0.29004470954000
75.3035976360 0.40587151157000
29.5740625890 0.20398410743000
2 0 0 4 1
191.200746600 -0.02441975975900
58.8402998830 -0.11547027448000
8.96425408450 0.56356636717000
3.68569605410 0.56709682704000
3 0 0 2 1
5.24642897260 -0.22825334325000
0.84862621528 0.72625219172000
4 0 0 1 1
1.30710626000 1.00000000000000
4 0 0 1 1
0.38027232000 1.00000000000000
4 0 0 1 1
0.16014616000 1.00000000000000
2 1 1 6 1
836.972620580 0.00252583460920
197.930401420 0.02007650668600
63.1355580540 0.09130298736600
23.2826871700 0.25247029915000
9.11764449320 0.39426326344000
3.63361201390 0.23011559492000
3 1 1 3 1
13.4941631200 -0.02649502195100
1.81392597900 0.55088108210000
0.71981826006 1.02806166200000
3 1 1 1 1
0.36108303000 1.00000000000000
3 1 1 1 1
0.16029529000 1.00000000000000
3 2 2 1 1
0.78864471000 1.00000000000000
Sc pob-TZVP
14
1 0 0 8 1
191612.918740 0.00023076475942
28723.8503630 0.00178903299460
6537.01164900 0.00929904011400
1850.30971710 0.03773943801100
602.388551560 0.12227148359000
216.173247660 0.28814821470000
83.7125178800 0.40517543099000
32.9087071890 0.20566019623000
2 0 0 4 1
211.343932340 -0.02452799146200
65.1289201390 -0.11570158142000
10.0343115350 0.55995283317000
4.15968845970 0.56087765073000
3 0 0 2 1
6.00090416130 -0.22840494325000
0.98255784150 0.71948970378000
4 0 0 1 1
1.42204508000 1.00000000000000
4 0 0 1 1
0.41466167000 1.00000000000000
4 0 0 1 1
0.14961565000 1.00000000000000
2 1 1 6 1
947.341228230 0.00247372087440
224.096997320 0.01974296706000
71.5603348820 0.09035714754900
26.4448244900 0.25201602503000
10.3937982850 0.39675535929000
4.16063045590 0.23208624517000
3 1 1 3 1
15.5657371350 -0.02712942397400
2.11215448650 0.55109256629000
0.84184709021 1.00906358060000
3 1 1 1 1
0.63537059000 1.00000000000000
3 1 1 1 1
0.31768530000 1.00000000000000
3 2 2 4 1
30.9893909930 0.01190283743100
8.69054650690 0.06765585685000
2.95202563370 0.21332539722000
1.07619107450 0.38391075578000
3 2 2 1 1
0.35567614000 1.00000000000000
3 2 2 1 1
0.12383645000 1.00000000000000
4 3 3 1 1
0.34500000000 1.00000000000000
Ti pob-TZVP
14
1 0 0 8 1
211575.690250 0.00023318151011
31714.9450580 0.00180796908510
7217.54765430 0.00939843113520
2042.93942470 0.03815685361800
665.128962080 0.12374757197000
238.749422640 0.29208551143000
92.5086910010 0.41226800855000
36.4039192090 0.21090534061000
2 0 0 4 1
232.726246070 -0.02492014073800
71.7912097110 -0.11746490087000
11.1585346150 0.56503342318000
4.65481354160 0.56211101812000
3 0 0 2 1
6.80346291740 -0.23011425503000
1.12010764030 0.72103186735000
4 0 0 1 1
1.74504592000 1.00000000000000
4 0 0 1 1
0.63463883000 1.00000000000000
4 0 0 1 1
0.21154627700 1.00000000000000
2 1 1 6 1
1063.14747320 0.00246908393200
251.565070610 0.01977334552300
80.4085548540 0.09098797667200
29.7681932690 0.25559900413000
11.7368305560 0.40489386764000
4.71423752300 0.23693402558000
3 1 1 3 1
17.7968037040 -0.02787863961500
2.42726986800 0.55672914668000
0.96823445537 1.00554473500000
3 1 1 1 1
1.73304386000 1.00000000000000
3 1 1 1 1
0.37056694000 1.00000000000000
3 2 2 4 1
37.7133847230 0.01151383509200
10.6929311840 0.06724634399600
3.67284469900 0.21484207775000
1.35885903030 0.38890892779000
3 2 2 1 1
0.86367514000 1.00000000000000
3 2 2 1 1
0.43183757000 1.00000000000000
4 3 3 1 1
0.562000000000 1.00000000000000
V pob-TZVP
14
1 0 0 8 1
232340.65058 0.00023072410092
34828.841170 0.00178881789620
7926.5448691 0.00929924901310
2243.7733046 0.03776146334700
730.59322944 0.12255909662000
262.32219631 0.28963508811000
101.70403805 0.41004702955000
40.064784617 0.21113610858000
2 0 0 4 1
255.24014968 -0.02445811633800
78.804646961 -0.11527205366000
12.340598946 0.55174749453000
5.1742019219 0.54504528489000
3 0 0 2 1
7.6513894469 -0.22967638286000
1.2639759898 0.71683769077000
4 0 0 1 1
2.0363959000 1.00000000000000
4 0 0 1 1
0.5857304500 1.00000000000000
4 0 0 1 1
0.2750729900 1.00000000000000
2 1 1 6 1
1184.2369151 0.00244498267290
280.23075192 0.01964345446600
89.643627137 0.09079694919000
33.242411253 0.25650768222000
13.144514452 0.40815393750000
5.2948534140 0.23860378268000
3 1 1 3 1
20.175586851 -0.02824148902300
2.7605865197 0.55574635619000
1.1008900902 0.99319919270000
3 1 1 1 1
0.7153797600 1.00000000000000
3 1 1 1 1
0.2384599200 1.00000000000000
3 2 2 4 1
43.861134864 0.01148717423800
12.516021891 0.06824715397700
4.3313854957 0.21837784195000
1.6138855773 0.39245212296000
3 2 2 1 1
0.5790593700 1.00000000000000
3 2 2 1 1
0.2143837300 1.00000000000000
4 3 3 1 1
0.8310000000 1.00000000000000
Cr pob-TZVP
14
1 0 0 8 1
254477.80704 0.00023386945693
38131.797054 0.00181426018000
8675.2930607 0.00943639257210
2455.0099848 0.03834363936700
799.16217787 0.12459194837000
286.90021489 0.29489696029000
111.25413232 0.41846149607000
43.864152636 0.21633763420000
2 0 0 4 1
279.32669173 -0.02345090811100
86.274732376 -0.11080370027000
13.555756113 0.53028965842000
5.6978112751 0.51603516947000
3 0 0 2 1
8.5636582615 -0.38109545675000
1.3988296768 1.19915914360000
4 0 0 1 1
1.5142137900 1.00000000000000
4 0 0 1 1
0.5047379300 1.00000000000000
4 0 0 1 1
0.1505787700 1.00000000000000
2 1 1 6 1
1306.4398864 0.00242773261850
309.25311441 0.01954404101700
98.996273963 0.09065179455300
36.756916451 0.25699279154000
14.566657077 0.40935504891000
5.8739937432 0.23729388849000
3 1 1 3 1
22.890999695 -0.02816602661300
3.0855001822 0.56034120148000
1.2132329118 0.98119019650000
3 1 1 1 1
0.4593168100 1.00000000000000
3 1 1 1 1
0.2296584050 1.0000000000000
3 2 2 4 1
43.720074476 0.01362296402600
12.391242652 0.07893518013300
4.2639442006 0.23833840000000
1.5525221790 0.39526851122000
3 2 2 1 1
1.1288617700 1.00000000000000
3 2 2 1 1
0.5172623600 1.00000000000000
4 3 3 1 1
1.1470000000 1.00000000000000
Mn pob-TZVP
14
1 0 0 8 1
277185.00153 0.00022838385133
41550.769890 0.00177076503750
9455.9700152 0.00920772099940
2676.5206482 0.03741597182500
871.46687530 0.12164861426000
312.98306420 0.28824392499000
121.44454051 0.41041600847000
47.922598829 0.21372375145000
2 0 0 4 1
303.66723163 -0.02458992614000
93.881403187 -0.11602608038000
14.879421214 0.55112059677000
6.2865200745 0.53707560756000
3 0 0 2 1
9.4858591337 -0.22889262695000
1.5698706158 0.71196169587000
4 0 0 1 1
2.1881832800 1.00000000000000
4 0 0 1 1
0.6599294200 1.00000000000000
4 0 0 1 1
0.1011885900 1.00000000000000
2 1 1 6 1
1444.7978182 0.0023994136455
342.06551197 0.0193692868640
109.58400891 0.0902361089880
40.747988173 0.2574546785100
16.188626566 0.4127235195800
6.5484505964 0.2408770000700
3 1 1 3 1
25.357086437 -0.0287071740580
3.4830168782 0.5520810071200
1.3858800906 0.9722690137900
3 1 1 1 1
1.1854291400 1.0000000000000
3 1 1 1 1
0.5353715500 1.0000000000000
3 2 2 4 1
56.563189119 0.0115432452950
16.278734711 0.0702998459870
5.6964273914 0.2245077082100
2.1411147942 0.3970306543400
3 2 2 1 1
0.7529196500 1.0000000000000
3 2 2 1 1
0.2283584800 1.0000000000000
4 3 3 1 1
1.3260000000 1.0000000000000
Fe pob-TZVP
14
1 0 0 8 1
300784.84637 0.00022806273096
45088.970557 0.00176817887610
10262.516317 0.00919270834900
2905.2897293 0.03735549580700
946.11487137 0.12151108426000
339.87832894 0.28818881468000
131.94425588 0.41126612677000
52.111494077 0.21518583573000
2 0 0 4 1
329.48839267 -0.02474521647700
101.92332739 -0.11683089050000
16.240462745 0.55293621136000
6.8840675801 0.53601640182000
3 0 0 2 1
10.470693782 -0.22912708577000
1.7360039648 0.71159319984000
4 0 0 1 1
1.7565166800 1.00000000000000
4 0 0 1 1
0.77548354 1.00000000000000
4 0 0 1 1
0.1058918100 1.00000000000000
2 1 1 6 1
1585.3959970 0.00237939601790
375.38006499 0.01925315475500
120.31816501 0.09002183653600
44.788749031 0.25798172356000
17.829278584 0.41492649744000
7.2247153786 0.24207474784000
3 1 1 3 1
28.143219756 -0.02904175515200
3.8743241412 0.55312260343000
1.5410752281 0.96771136842000
3 1 1 1 1
0.9336590800 1.00000000000000
3 1 1 1 1
0.1999999900 1.00000000000000
3 2 2 4 1
61.996675034 0.01197197225500
17.873732552 0.07321013541000
6.2744782934 0.23103094314000
2.3552337175 0.39910706494000
3 2 2 1 1
0.8417158200 1.00000000000000
3 2 2 1 1
0.2611100300 1.00000000000000
4 3 3 1 1
1.5980000000 1.00000000000000
Co pob-TZVP
14
1 0 0 8 1
325817.01553 0.00022568462484
48839.636453 0.00174993975330
11114.937307 0.00910031340970
3146.1603642 0.03699625683700
1024.4378465 0.12044269621000
368.02508816 0.28598731649000
142.91229205 0.40908312004000
56.482649209 0.21500145739000
2 0 0 4 1
356.40298318 -0.02476705967800
110.31165215 -0.11702139134000
17.659634834 0.55215522200000
7.5059030479 0.53246877060000
3 0 0 2 1
11.501807176 -0.22942470077000
1.9081994606 0.71180933514000
4 0 0 1 1
2.6083233500 1.00000000000000
4 0 0 1 1
0.7955677300 1.00000000000000
4 0 0 1 1
0.1356673700 1.00000000000000
2 1 1 6 1
1731.1369144 0.00239057676850
409.91750438 0.01938299996700
131.45648578 0.09090544850900
48.987439714 0.26146681577000
19.537078992 0.42157264570000
7.9287281634 0.24571813557000
3 1 1 3 1
31.076017584 -0.02943806997300
4.2835180697 0.55615568168000
1.7022921563 0.96772195064000
3 1 1 1 1
1.1628100700 1.00000000000000
3 1 1 1 1
0.7018644100 1.00000000000000
3 2 2 4 1
68.140745239 0.01198384536000
19.685241019 0.07368854047500
6.9322128825 0.23085496779000
2.6025125694 0.39281059225000
3 2 2 1 1
0.9207081800 1.00000000000000
3 2 2 1 1
0.2922317400 1.00000000000000
4 3 3 1 1
1.9030000000 1.00000000000000
Ni pob-TZVP
14
1 0 0 8 1
351535.72935 0.00022529386884
52695.809283 0.00174686162230
11992.468293 0.00908499921360
3394.5776689 0.03694074844700
1105.3594585 0.12032819950000
397.14677769 0.28596715057000
154.27542974 0.40983020196000
61.018723780 0.21620642851000
2 0 0 4 1
384.45559739 -0.02465127926800
119.04879199 -0.11658505277000
19.137012223 0.54864126676000
8.1526718562 0.52640051122000
3 0 0 2 1
12.579408642 -0.22797884293000
2.0870866081 0.70703738215000
4 0 0 1 1
2.9480296700 1.00000000000000
4 0 0 1 1
0.87308901 1.00000000000000
4 0 0 1 1
0.16787354 1.00000000000000
2 1 1 6 1
1883.0907486 0.00237482584430
445.95155320 0.01928945717200
143.08430815 0.09071821150700
53.372920722 0.26181414117000
21.321919357 0.42309149832000
8.6643561994 0.24641686015000
3 1 1 3 1
34.144255211 -0.02967712916300
4.7122455921 0.55616824096000
1.8709231845 0.96357766460000
3 1 1 1 1
1.0453650800 1.00000000000000
3 1 1 1 1
0.4276468400 1.00000000000000
3 2 2 4 1
74.591603465 0.01207745467200
21.590632752 0.07463726215400
7.6246142580 0.23236775502000
2.8632206762 0.39042651680000
3 2 2 1 1
1.0075942000 1.00000000000000
3 2 2 1 1
0.3167209900 1.00000000000000
4 3 3 1 1
2.1740000000 1.00000000000000
Cu pob-TZVP
14
1 0 0 8 1
377518.79923 0.00022811766128
56589.984311 0.00176880359310
12878.711706 0.00919934602270
3645.3752143 0.03741101643400
1187.0072945 0.12189873737000
426.46421902 0.28983900714000
165.70660164 0.41531872174000
65.598942707 0.21905799287000
2 0 0 4 1
414.41265811 -0.02468252505300
128.32056039 -0.11716827406000
20.622089750 0.55301315941000
8.7821226045 0.52242718609000
3 0 0 2 1
13.741372006 -0.22736061821000
2.2431246833 0.71761210873000
4 0 0 1 1
0.8152953200 1.00000000000000
4 0 0 1 1
0.4076476600 1.00000000000000
4 0 0 1 1
0.1768011100 1.00000000000000
2 1 1 6 1
2034.7596692 0.00235248222980
481.90468106 0.01913407075100
154.67482963 0.09017110527800
57.740576969 0.26063284735000
23.099052811 0.42093485770000
9.3882478591 0.24344615121000
3 1 1 3 1
37.596171210 -0.02899109453000
5.1240690810 0.54919083831000
2.0119996085 0.93793330488000
3 1 1 1 1
1.4641814000 1.00000000000000
3 1 1 1 1
0.7320907000 1.00000000000000
3 2 2 4 1
74.129460637 0.01436321667600
21.359842587 0.08662817709600
7.4995240537 0.25631430541000
2.7601394169 0.40374062368000
3 2 2 1 1
1.4592938300 1.00000000000000
3 2 2 1 1
0.6355722500 1.00000000000000
4 3 3 1 1
2.2330000000 1.00000000000000
Zn pob-TZVP
14
1 0 0 8 1
405924.31028 0.00022442017483
60846.955735 0.00174020866260
13847.343092 0.00905133395650
3919.6158551 0.03681734144500
1276.3594167 0.12004850256000
458.67254435 0.28576057621000
178.28725246 0.41087462062000
70.612192837 0.21816962456000
2 0 0 4 1
443.88077950 -0.02493427498400
137.55875267 -0.11817955766000
22.268083479 0.55367318468000
9.5217310606 0.52628934936000
3 0 0 2 1
14.874114065 -0.22929955254000
2.4647517612 0.71135484742000
4 0 0 1 1
1.0113272200 1.00000000000000
4 0 0 1 1
0.322980200 1.00000000000000
4 0 0 1 1
0.1016731100 1.00000000000000
2 1 1 6 1
2205.3508534 0.00233562404480
522.35300699 0.01903102263400
167.73055542 0.08995575867500
62.670045373 0.26113248631000
25.109749456 0.42348448173000
10.225142681 0.24618926885000
3 1 1 3 1
40.713442521 -0.03002966759200
5.6247090696 0.55575254864000
2.2279949116 0.95581013442000
3 1 1 1 1
1.1601141800 1.00000000000000
3 1 1 1 1
0.2624550000 1.00000000000000
3 2 2 4 1
88.554315311 0.01272817001500
25.721525557 0.07939449984300
9.1278367624 0.24491506805000
3.4312364064 0.40390526479000
3 2 2 1 1
1.1861283200 1.00000000000000
3 2 2 1 1
0.4308920600 1.00000000000000
4 3 3 1 1
2.6140000000 1.00000000000000
Ga pob-TZVP
15
1 0 0 8 1
435548.66254 0.00023646329650
65289.589031 0.00183352717760
14858.784256 0.00953718630810
4205.9734729 0.03880341246800
1369.6416431 0.12661604848000
492.30348905 0.30175310292000
191.41923233 0.43543934218000
75.840558665 0.23282363780000
2 0 0 4 1
474.30810613 -0.02674370795800
147.10297560 -0.12654657542000
23.982599435 0.58840346839000
10.298230094 0.56324271589000
3 0 0 2 1
16.050381430 -0.24516439508000
2.6988468784 0.74578049593000
4 0 0 1 1
1.1590064400 1.00000000000000
4 0 0 1 1
0.5763081300 1.00000000000000
4 0 0 1 1
0.2433825700 1.00000000000000
2 1 1 6 1
2432.0171070 0.00224340659280
576.12049582 0.01834226533600
185.11584354 0.08727969716700
69.246572556 0.25684868351000
27.818107777 0.42398378107000
11.420229938 0.25701340043000
3 1 1 3 1
42.819661530 -0.01932651911900
6.3885901000 0.31571386917000
2.6698993326 0.57617792822000
4 1 1 1 1
1.0663932200 1.00000000000000
4 1 1 1 1
0.3641398200 1.00000000000000
4 1 1 1 1
0.1148217200 1.00000000000000
3 2 2 5 1
103.92331829 0.01146461365200
30.371094389 0.07362574738300
10.872078097 0.23505107382000
4.1549137954 0.40318563513000
1.5345659145 0.40824748152000
4 2 2 1 1
1.7915711500 1.00000000000000
4 2 2 1 1
0.7852028800 1.00000000000000
4 2 2 1 1
0.2830723400 1.00000000000000
Ge pob-TZVP
15
1 0 0 8 1
466115.00592 0.0002248726466
69875.420762 0.0017435426729
15903.276716 0.0090691482206
4501.8233453 0.0369061746850
1466.0570924 0.1205016790700
527.07841728 0.2874864170300
205.00395074 0.4162232188500
81.251596065 0.2239784569500
2 0 0 4 1
505.74661282 -0.0251846092910
156.96593744 -0.1189892972100
25.761448176 0.5493013587000
11.106654687 0.5293930912900
3 0 0 2 1
17.272059104 -0.2285459572800
2.9438289048 0.6837793031700
4 0 0 1 1
1.2786569600 1.0000000000000
4 0 0 1 1
0.3368300500 1.0000000000000
4 0 0 1 1
0.16841502500 1.0000000000000
2 1 1 6 1
2633.9346241 0.0022143925310
624.00161628 0.0181408991410
200.58528404 0.0866321849220
75.097081525 0.2564902059200
30.214388474 0.4265861126200
12.440087567 0.2620052731300
3 1 1 3 1
45.981316002 -0.0203217676780
6.9945654416 0.3201374452700
2.9686001327 0.5905101455500
4 1 1 1 1
1.2044364000 1.0000000000000
4 1 1 1 1
0.4237841000 1.0000000000000
4 1 1 1 1
0.2118920500 1.0000000000000
3 2 2 5 1
119.44887581 0.0105865445210
35.062915293 0.0696012809450
12.636924529 0.2280703528700
4.8888672922 0.4030106722000
1.8453195392 0.4130484701500
4 2 2 1 1
1.9531065900 1.0000000000000
4 2 2 1 1
0.6401807200 1.0000000000000
4 2 2 1 1
0.1305796200 1.0000000000000
As pob-TZVP
15
1 0 0 8 1
498032.42158 0.00022740196900
74656.868743 0.00176328164130
16990.960004 0.00917280403810
4809.6200321 0.03733782934400
1566.2887055 0.12199536117000
563.21360499 0.29137475324000
219.11179978 0.42326351479000
86.866061030 0.22921464278000
2 0 0 4 1
538.19512479 -0.02525419729700
167.14850224 -0.11915461115000
27.605517159 0.54628495980000
11.947858521 0.53001520976000
3 0 0 2 1
18.538023133 -0.23479188136000
3.2018985739 0.69167053428000
4 0 0 1 1
1.7882833500 1.00000000000000
4 0 0 1 1
0.5960944500 1.00000000000000
4 0 0 1 1
0.2162856800 1.00000000000000
2 1 1 6 1
2678.9421546 0.00233189552870
634.61765840 0.01904214997700
203.93967606 0.09022974491300
76.323890369 0.26169037693000
30.664124943 0.41857168155000
12.505056732 0.23447830190000
3 1 1 4 1
49.256229549 -0.02123553987000
7.7274891466 0.30470206668000
3.5410493476 0.52888373107000
1.6985585501 0.37272250955000
4 1 1 1 1
0.8684807100 1.00000000000000
4 1 1 1 1
0.4172966600 1.00000000000000
4 1 1 1 1
0.1070219000 1.00000000000000
3 2 2 5 1
135.33289305 0.00992911441060
39.860212744 0.06656884349600
14.446428359 0.22275768307000
5.6432900356 0.40309224382000
2.1668188623 0.41671667946000
4 2 2 1 1
1.8975050400 1.00000000000000
4 2 2 1 1
0.9487525200 1.00000000000000
4 2 2 1 1
0.4743762600 1.00000000000000
Se pob-TZVP
15
1 0 0 8 1
531071.66696 0.00024108973168
79603.044117 0.00186964314410
18115.844240 0.00972716165360
5127.8923194 0.03960479303100
1669.9130839 0.12948855136000
600.57534527 0.30959437289000
233.70021247 0.45115769216000
92.672443932 0.24579189033000
2 0 0 4 1
571.57513675 -0.02689570788100
177.63686375 -0.12670989353000
29.517767052 0.57699001719000
12.824399795 0.56369075408000
3 0 0 2 1
19.848235841 -0.25132415534000
3.4744018486 0.72905416980000
4 0 0 1 1
1.1988909800 1.00000000000000
4 0 0 1 1
0.2102537200 1.00000000000000
4 0 0 1 1
0.1000000000 1.00000000000000
2 1 1 6 1
2815.3500566 0.00255690268540
666.92558298 0.02087402690100
214.34213188 0.09877209625000
80.246687942 0.28471821221000
32.251081288 0.45003584934000
13.106432562 0.24416091055000
3 1 1 4 1
53.366108516 -0.02155845627300
8.1827777195 0.32662310638000
3.6239945672 0.57740499319000
1.6341591401 0.34301320826000
4 1 1 1 1
0.9841832000 1.00000000000000
4 1 1 1 1
0.4396626900 1.00000000000000
4 1 1 1 1
0.1000000000 1.00000000000000
3 2 2 5 1
151.82910279 0.00939702769880
44.839992523 0.06408650399100
16.328999510 0.21834238004000
6.4305057612 0.40314789649000
2.5048025169 0.41966491490000
4 2 2 1 1
1.1031689800 1.00000000000000
4 2 2 1 1
0.4307032000 1.00000000000000
4 2 2 1 1
0.21535160000 1.00000000000000
Br pob-TZVP
15
1 0 0 8 1
565073.25256 0.0002366031469
84701.723179 0.0018348332508
19276.271900 0.0095465849860
5456.4284576 0.0388771421530
1776.9503500 0.1271831423100
639.19398276 0.3043766219100
248.78823961 0.4449094049700
98.678305494 0.2438164305800
2 0 0 4 1
606.07824568 -0.0265271587090
188.45598484 -0.1248458480900
31.497144506 0.5646868355900
13.736008320 0.5555526856400
3 0 0 2 1
21.203212766 -0.2494092049300
3.7616420178 0.7121311974300
4 0 0 1 1
1.4940008700 1.0000000000000
4 0 0 1 1
0.5908622600 1.0000000000000
4 0 0 1 1
0.1454311300 1.0000000000000
2 1 1 6 1
3019.6955723 0.0024971049798
715.35481126 0.0204192675960
229.98328751 0.0968971483090
86.167844615 0.2805390125200
34.667870802 0.4460639047300
14.113870307 0.2441007392300
3 1 1 4 1
57.085653082 -0.0218559507100
8.8193845840 0.3270707532000
3.9340302872 0.5785522952000
1.7998830384 0.3357098769800
4 1 1 1 1
1.5874541800 1.0000000000000
4 1 1 1 1
0.4896365520 1.0000000000000
4 1 1 1 1
0.150040570 1.0000000000000
3 2 2 5 1
168.85370257 0.0089663981988
49.977949919 0.0620620593160
18.274913338 0.2147473238400
7.2455694631 0.4033533674600
2.8562315025 0.4220881308000
4 2 2 1 1
1.0111406400 1.0000000000000
4 2 2 1 1
0.4296930700 1.0000000000000
4 2 2 1 1
0.2143006900 1.0000000000000
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