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BASIS_pob-TZVP
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BASIS_pob-TZVP
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# 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