# 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 = {https://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 # Augmentation sets based on MOLOPT exponents ######################################################################################################################## #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 plus-pob-TZVP 1 2 0 0 1 1 0.082193184441 1.00000000000 Li plus-pob-TZVP 1 2 0 0 1 1 0.032613166298 1.00000000000000 Be plus-pob-TZVP 1 2 0 0 1 1 0.074144067364 1.00000000000000 B plus-pob-TZVP 1 2 0 1 1 1 1 0.101655384143 1.00000000000000 1.00000000000000 C plus-pob-TZVP 2 2 0 1 1 1 1 0.075144725465 1.00000000000000 1.00000000000000 2 0 0 1 1 0.030286753006 1.00000000000000 N plus-pob-TZVP 2 2 0 1 1 1 1 0.084582888713 1.0000000000000 1.00000000000000 2 0 0 1 1 0.039193834928 1.00000000000000 O plus-pob-TZVP 2 2 0 0 1 1 0.142977330880 1.00000000000000 2 0 1 1 1 1 0.046760918300 1.0000000000000 1.00000000000000 F plus-pob-TZVP 2 2 0 0 1 1 0.157658905678 1.00000000000000 2 0 1 1 1 1 0.048130255107 1.0000000000000 1.00000000000000 Na plus-pob-TZVP 1 3 0 1 1 1 1 0.049895108245 1.00000000000000 1.00000000000000 Mg plus-pob-TZVP 2 3 0 0 1 1 0.168626419621 1.00000000000000 3 0 1 1 1 1 0.059428253135 1.00000000000000 1.0000000000000 Al plus-pob-TZVP 2 3 0 0 1 1 0.242418503788 1.00000000000000 3 0 1 1 1 1 0.078268495175 1.00000000000000 1.000000000000 Si plus-pob-TZVP 2 3 0 0 1 1 0.139986977410 1.00000000000000 3 0 1 1 1 1 0.068212286977 1.00000000000000 1.0000000000 P plus-pob-TZVP 1 3 0 1 1 1 1 0.075778343330 1.0000000000000 1.0000000000 S plus-pob-TZVP 1 3 0 1 1 1 1 0.070570776865 1.00000000000000 1.0000000000 Cl plus-pob-TZVP 1 3 0 1 1 1 1 0.089684813445 1.00000000000000 1.0000000000 K plus-pob-TZVP 1 4 0 1 1 1 1 0.03685406000 1.00000000000000 1.0000000000 Ca plus-pob-TZVP 1 4 0 1 1 1 1 0.05500016000 1.00000000000000 1.00000000000 Sc plus-pob-TZVP 1 4 0 2 1 1 1 1 0.05442881000 1.00000000000000 1.000000000 1.00000000 Ti plus-pob-TZVP 1 4 0 2 1 1 1 1 0.07707846000 1.00000000000000 1.000000000 1.00000000 V plus-pob-TZVP 1 4 0 2 1 1 1 1 0.06739027000 1.00000000000000 1.000000000 1.00000000 Cr plus-pob-TZVP 1 4 0 2 1 1 1 1 0.09628516000 1.00000000000000 1.000000000 1.00000000 Mn plus-pob-TZVP 1 4 1 2 1 1 1 0.1019242300 1.00000000000000 1.0000000000 Fe plus-pob-TZVP 1 4 1 2 1 1 1 0.1034740500 1.00000000000000 1.0000000000 Co plus-pob-TZVP 1 4 0 2 1 1 1 1 0.0958401800 1.00000000000000 1.0000000000 1.00000000 Ni plus-pob-TZVP 1 4 0 2 1 1 1 1 0.0994657700 1.00000000000000 1.0000000000 1.00000000 Cu plus-pob-TZVP 1 4 0 2 1 1 1 1 0.0616842300 1.00000000000000 1.0000000000 1.00000000 Zn plus-pob-TZVP 1 4 0 2 1 1 1 1 0.0798300500 1.00000000000000 1.0000000000 1.00000000 Ga plus-pob-TZVP 1 4 0 2 1 1 1 1 0.0765616700 1.00000000000000 1.0000000000 1.00000000 Ge plus-pob-TZVP 1 4 0 1 1 1 1 0.1107399300 1.00000000000000 1.0000000000 As plus-pob-TZVP 1 4 0 0 1 1 0.0979818600 1.00000000000000 Se plus-pob-TZVP 0 4 0 0 0 0 Br plus-pob-TZVP 1 4 0 0 1 1 0.1158870400 1.00000000000000 # pob-DZVP # Elements References # -------- ---------- # H Li Be B C N O F Na Mg Al Si P S Cl K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. Priv. Commun. # # HYDROGEN H pob-DZVP 3 1 0 0 3 1 24.62344998 0.01857031 3.640664800 0.14010862 0.773177290 0.55558583 1 0 0 1 1 0.196065500 1.00000000 1 1 1 1 1 0.184819860 1.00000000 # LITHIUM Li pob-DZVP 4 1 0 0 5 1 266.277855160 0.006492015033 40.0697834470 0.047747863215 9.05599443890 0.202687961110 2.45030090510 0.486065748170 0.72209571855 0.436269779550 1 0 0 1 1 0.39888728000 1.000000000000 1 0 0 1 1 0.15000386000 1.000000000000 1 1 1 1 1 0.20621187000 1.000000000000 # BERYLLIUM Be pob-DZVP 4 1 0 0 5 1 515.18616125 0.005561530798 77.511037595 0.041190068062 17.552481693 0.179133781080 4.8028940596 0.447367164550 1.4516214316 0.420095819200 1 0 0 1 1 0.3001210300 1.000000000000 1 0 0 1 1 0.1409622900 1.000000000000 1 1 1 1 1 0.6951546600 1.000000000000 # BORON B pob-DZVP 6 1 0 0 5 1 839.31830086 -0.0055929201074 126.26464843 -0.0415655207710 28.620600763 -0.1829981698300 7.8793722710 -0.4654039186600 2.4088857172 -0.4417388479100 1 0 0 1 1 1.0283121300 1.0000000000000 1 0 0 1 1 0.2245461000 1.0000000000000 1 1 1 3 1 6.0332223619 -0.0356036724560 1.2499157866 -0.1989577576900 0.3387167635 -0.5085020261800 1 1 1 1 1 0.2288434900 1.0000000000000 1 2 2 1 1 0.5683718000 1.0000000000000 # CARBON C pob-DZVP 6 1 0 0 5 1 1238.40169380 0.0054568832082 186.290049920 0.0406384092110 42.2511763460 0.1802559388800 11.6765579320 0.4631512175500 3.59305064820 0.4408717331400 1 0 0 1 1 0.46866670000 1.0000000000000 1 0 0 1 1 0.23547146000 1.0000000000000 1 1 1 3 1 9.46809706210 0.0383878717280 2.01035451420 0.2111702511200 0.54771004707 0.5132817211400 1 1 1 1 1 0.21046214000 1.0000000000000 1 2 2 1 1 0.52857792000 1.0000000000000 # NITROGEN N pob-DZVP 6 1 0 0 5 1 1712.8415853 -0.0053934125305 257.64812677 -0.0402215811180 58.458245853 -0.1793114499000 16.198367905 -0.4637631782300 5.0052600809 -0.4417142266200 1 0 0 1 1 0.6348591000 1.0000000000000 1 0 0 1 1 0.2108223500 1.0000000000000 1 1 1 3 1 13.571470233 -0.0400723988520 2.9257372874 -0.2180704502800 0.7992775075 -0.5129446604900 1 1 1 1 1 0.2391884400 1.0000000000000 1 2 2 1 1 0.5119810200 1.0000000000000 # OXYGEN O pob-DZVP 6 1 0 0 5 1 2266.1767785 -0.005343180993 340.87010191 -0.039890039230 77.363135167 -0.178539119850 21.479644940 -0.464276849590 6.6589433124 -0.443097451720 1 0 0 1 1 0.8478937000 1.000000000000 1 0 0 1 1 0.2790534900 1.000000000000 1 1 1 3 1 17.721504317 0.043394573193 3.8635505440 0.230941207650 1.0480920883 0.513753110640 1 1 1 1 1 0.2623818000 1.000000000000 1 2 2 1 1 0.4790426200 1.000000000000 # FLUORINE F pob-DZVP 6 1 0 0 5 1 2894.8325990 -0.0053408255515 435.41939120 -0.0399042588660 98.843328866 -0.1791276803800 27.485198001 -0.4675809082500 8.5405498171 -0.4465313102000 1 0 0 1 1 1.1206217000 1.0000000000000 1 0 0 1 1 0.3778534100 1.0000000000000 1 1 1 3 1 22.696633924 -0.0452128744360 4.9872339257 -0.2375431706700 1.3491613954 -0.5128735358700 1 1 1 1 1 0.3184307600 1.0000000000000 1 2 2 1 1 1.2725609300 1.0000000000000 # SODIUM Na pob-DZVP 7 1 0 0 5 1 4098.2003908 -0.0058535911879 616.49374031 -0.0436471618720 139.96644001 -0.1943146588400 39.073441051 -0.4868506573100 11.929847205 -0.4188170513700 1 0 0 3 1 20.659966030 0.0859496898540 1.9838860978 -0.5635914404100 0.6483632394 -0.5195400904800 1 0 0 1 1 0.2501479300 1.0000000000000 1 0 0 1 1 0.1200013100 1.0000000000000 1 1 1 5 1 75.401862017 0.0154353625320 17.274818978 0.0997382931840 5.1842347425 0.3120959396600 1.6601211973 0.4929567480700 0.5123252896 0.3242039831800 1 1 1 1 1 0.1500052600 1.0000000000000 1 2 2 1 1 0.2522706400 1.0000000000000 # MAGNESIUM Mg pob-DZVP 7 1 0 0 5 1 4953.8339196 -0.0057778967498 745.18044154 -0.0431247610820 169.21604972 -0.1926821698700 47.300672019 -0.4864143911600 14.461336973 -0.4255089407700 1 0 0 3 1 24.768174789 0.0879569699840 2.4940945349 -0.5516505812800 0.8780758453 -0.5344329483300 1 0 0 1 1 0.3450688700 1.0000000000000 1 0 0 1 1 0.1500539900 1.0000000000000 1 1 1 5 1 98.053010494 -0.0144805646010 22.586932277 -0.0954957507870 6.8391509842 -0.3078767265100 2.2332843818 -0.4993629288600 0.7160659939 -0.3150347621300 1 1 1 1 1 0.2469232300 1.0000000000000 1 2 2 1 1 0.4148382900 1.0000000000000 # ALUMINUM Al pob-DZVP 8 1 0 0 5 1 5887.5727030 0.0013483347987 885.61225996 0.0100715768090 201.13604899 0.0451324540560 56.284974674 0.1146126804300 17.229551243 0.1015960894300 1 0 0 3 1 29.340249922 0.0693474542080 3.0439630420 -0.4252811767900 1.1285539518 -0.4144983221000 1 0 0 1 1 0.7834298000 1.0000000000000 1 0 0 1 1 0.1440019200 1.0000000000000 1 1 1 5 1 145.11918809 0.0063963373134 33.717894833 0.0441893599650 10.369863083 0.1558157599300 3.5135616036 0.2863528695100 1.1980050273 0.2292142324800 1 1 1 1 1 0.3200672400 1.0000000000000 1 1 1 1 1 0.1500336200 1.0000000000000 1 2 2 1 1 0.1530089300 1.0000000000000 # SILICON Si pob-DZVP 8 1 0 0 5 1 6903.7118686 0.0013373962995 1038.4346419 0.0099966546241 235.87581480 0.0449101651010 66.069385169 0.1146363854000 20.247945761 0.1028006385800 1 0 0 3 1 34.353481730 0.0708372850100 3.6370788192 -0.4302883625200 1.4002048599 -0.4138277496900 1 0 0 1 1 0.6071355100 1.0000000000000 1 0 0 1 1 0.1560972800 1.0000000000000 1 1 1 5 1 179.83907373 0.0061916656462 41.907258846 0.0433994319820 12.955294367 0.1563201935100 4.4383267393 0.2941999698200 1.5462247904 0.2353682381400 1 1 1 1 1 0.3738706200 1.0000000000000 1 1 1 1 1 0.1400744900 1.0000000000000 1 2 2 1 1 0.3500000000 1.0000000000000 # PHOSPHOROUS P pob-DZVP 8 1 0 0 5 1 8002.4795106 0.0057503489302 1203.6813590 0.0430076289590 273.44227031 0.1936398625200 76.655541517 0.4965169339900 23.516927435 0.4498326247900 1 0 0 3 1 39.791683439 0.0951881297890 4.2770343323 -0.5764984036800 1.6940256888 -0.5423958386500 1 0 0 1 1 0.8995735800 1.0000000000000 1 0 0 1 1 0.2876874300 1.0000000000000 1 1 1 5 1 219.50755823 0.0092100565257 51.274155030 0.0654097657450 15.921595892 0.2403373027900 5.5069913481 0.4631832178800 1.9537719426 0.3739256338200 1 1 1 1 1 0.5526276500 1.0000000000000 1 1 1 1 1 0.1635434500 1.0000000000000 1 2 2 1 1 0.4500000000 1.0000000000000 # SULFUR S pob-DZVP 8 1 0 0 5 1 9184.9303010 -0.0022294387756 1381.5105503 -0.0166830299370 313.87147580 -0.0752624361160 88.053870623 -0.1937682703800 27.039914905 -0.1771802080300 1 0 0 3 1 45.648731303 -0.1073606257300 4.9664522326 0.6506629301800 2.0116242047 0.5971215535400 1 0 0 1 1 0.3846557700 1.0000000000000 1 0 0 1 1 0.1485543300 1.0000000000000 1 1 1 5 1 261.98233439 -0.0092729929822 61.306894736 -0.0665476692410 19.103729887 -0.2482859590300 6.6567720378 -0.4870384740200 2.3959635161 -0.3933785031200 1 1 1 1 1 0.6742097700 1.0000000000000 1 1 1 1 1 0.1697373600 1.0000000000000 1 2 2 1 1 0.1500000000 1.0000000000000 # CHLORINE Cl pob-DZVP 8 1 0 0 5 1 10449.827566 0.0019708362484 1571.7365221 0.0147547279770 357.12065523 0.0666791128750 100.25185935 0.1722892408400 30.812727554 0.1588378610000 1 0 0 3 1 51.923789434 -0.1000929890900 5.7045760975 0.6084175275300 2.3508376809 0.5435215335500 1 0 0 1 1 0.5111756700 1.0000000000000 1 0 0 1 1 0.1916276100 1.0000000000000 1 1 1 5 1 307.66790569 -0.0087801484118 72.102015515 -0.0635633554710 22.532680262 -0.2401642827600 7.8991765444 -0.4779886655700 2.8767268321 -0.3851585000500 1 1 1 1 1 1.1066398400 1.0000000000000 1 1 1 1 1 0.2588839100 1.0000000000000 1 2 2 1 1 0.6513145300 1.0000000000000 # POTASSIUM K pob-DZVP 9 1 0 0 6 1 31478.746764 0.0039838653994 4726.8876066 0.0305017597620 1075.4345353 0.1507375262200 303.39811023 0.5191293980100 98.327112831 1.0366957005000 33.636222177 0.7639896319900 1 0 0 3 1 65.639209962 -0.2824261710600 7.3162592218 1.6914935860000 2.8902580135 1.2965331953000 1 0 0 3 1 4.5459748965 -0.0076343555273 0.7040412406 0.0256357189600 0.28266888959 0.0166068592080 1 0 0 1 1 0.2905816400 1.0000000000000 1 0 0 1 1 0.1300423900 1.0000000000000 1 1 1 5 1 361.22492154 0.0209064798230 84.670222166 0.1504364174000 26.469088236 0.5544006107700 9.2658077615 1.0409009991000 3.3423388293 0.6782534119400 1 1 1 3 1 1.5100876104 0.7524819114600 0.5656837516 1.3708585031000 0.2081700850 0.6604763307900 1 1 1 1 1 0.1517370000 1.0000000000000 1 2 2 1 1 0.3966958300 1.0000000000000 # CALCIUM Ca pob-DZVP 9 1 0 0 6 1 35138.713929 0.003948252074 5276.4111348 0.030234243552 1200.4692589 0.149520196810 338.71810542 0.515973457130 109.85385922 1.033951029600 37.608880299 0.769379335260 1 0 0 3 1 73.107977555 -0.282685250110 8.2407705688 1.679609214200 3.2959812993 1.280376601600 1 0 0 3 1 5.23418009140 -0.007686860456 0.84187220515 0.025382375978 0.36510294029 0.016512171511 1 0 0 1 1 0.3207089200 1.000000000000 1 0 0 1 1 0.1400001600 1.000000000000 1 1 1 5 1 413.11313893 0.020327135354 96.935786224 0.147302763620 30.372154659 0.548871673220 10.684776830 1.044065981800 3.8821258350 0.686534906840 1 1 1 3 1 1.7993016295 0.754102468710 0.6918905653 1.340929659900 0.2636402410 0.563919894350 1 1 1 1 1 0.1400000000 1.000000000000 1 2 2 1 1 0.5251112100 1.000000000000 # SCANDIUM Sc pob-DZVP 11 1 0 0 6 1 38956.081804 0.0039293205858 5849.5733637 0.0300932212290 1330.8813154 0.1489037095000 375.55534165 0.5146428290600 121.87261370 1.0337708070000 41.760243729 0.7743685162700 1 0 0 3 1 81.060633953 -0.2831855231600 9.2059823972 1.6770806984000 3.7063215732 1.2594733678000 1 0 0 3 1 5.9888909988 -0.0077821367493 0.9736343238 0.0254996927450 0.4204101922 0.0161915608200 1 0 0 1 1 0.4103497400 1.0000000000000 1 0 0 1 1 0.1400237900 1.0000000000000 1 1 1 5 1 466.31481262 0.0199843003900 109.51217097 0.1456104307200 34.375921827 0.5468746622300 12.142096955 1.0479006012000 4.4336767669 0.6889489032700 1 1 1 3 1 2.0971291866 0.7561921472400 0.8097760696 1.3178212235000 0.3083404659 0.5431226817300 1 1 1 1 1 0.2103537500 1.0000000000000 1 2 2 4 1 19.240334928 0.0270390821440 5.1178995899 0.1380368474300 1.6554278827 0.3486908640300 0.5401635561 0.4859418571700 1 2 2 1 1 0.1611818500 1.0000000000000 1 3 3 1 1 0.3450000000 1.0000000000000 # TITANIUM Ti pob-DZVP 11 1 0 0 6 1 42961.5121850 0.0039127635355 6450.97591690 0.0299698204890 1467.72109150 0.1483635270700 414.209973550 0.5134728532400 134.487158400 1.0335365483000 46.1222097960 0.7785423393000 1 0 0 3 1 89.4477625430 -0.2838540125900 10.2233460600 1.6772785333000 4.13537742710 1.2411928456000 1 0 0 3 1 6.78961814520 -0.0078399994518 1.11067306910 0.0254954930190 0.47565975578 0.0160611728920 1 0 0 1 1 0.31748035000 1.0000000000000 1 0 0 1 1 0.15000110000 1.0000000000000 1 1 1 5 1 522.036847820 0.0197541796420 122.686494890 0.1446067761900 38.5729036110 0.5466900416500 13.6721693190 1.0531647540000 5.01185293590 0.6911121336300 1 1 1 3 1 2.41319282820 0.7580343713600 0.93252270050 1.3036241399000 0.35429058390 0.5363865330000 1 1 1 1 1 0.25003159000 1.0000000000000 1 2 2 4 1 23.4651259570 0.0265363801150 6.33325938320 0.1379645396300 2.07664899460 0.3531264422800 0.69027361954 0.4864712416600 1 2 2 1 1 0.18915399000 1.0000000000000 1 3 3 1 1 0.56200000000 1.0000000000000 # VANADIUM V pob-DZVP 11 1 0 0 6 1 47160.376060 0.0014498688908 7081.4110871 0.0111064352510 1611.1621223 0.0550054235850 454.72940551 0.1906025259100 147.71321208 0.3843502295700 50.699538950 0.2909554679200 1 0 0 3 1 98.262492669 -0.1094233785600 11.294293099 0.6453949039900 4.5853360105 0.4711788077700 1 0 0 3 1 7.6359689588 -0.2045494905400 1.2539836689 0.5259485276400 0.5327193539 0.2556058274800 1 0 0 1 1 0.4384774900 1.0000000000000 1 0 0 1 1 0.1969337700 1.0000000000000 1 1 1 5 1 580.55044988 0.0097315110917 136.52341127 0.0715312411370 42.983958820 0.2719768841400 15.282798763 0.5261898889300 5.6202495154 0.3445253349800 1 1 1 3 1 2.7485386415 0.3404039649600 1.0618550073 0.5798399612000 0.4023551865 0.2391164308300 1 1 1 1 1 0.2914552600 1.0000000000000 1 2 2 4 1 27.358434017 0.0266419270500 7.4540604253 0.1399531172600 2.4633917847 0.3575106663900 0.8248092528 0.4848835414800 1 2 2 1 1 0.1669591800 1.0000000000000 1 3 3 1 1 0.5310000000 1.0000000000000 # CHROMIUM Cr pob-DZVP 11 1 0 0 6 1 51528.0863490 0.0014405823106 7737.21034870 0.0110362022870 1760.37484700 0.0546766518060 496.877065440 0.1896503810300 161.465205980 0.3829541285000 55.4663522680 0.2909005066800 1 0 0 3 1 107.547329990 -0.1093228110000 12.4086718970 0.6447259947100 5.04236288260 0.4626271256000 1 0 0 3 1 8.54616401650 -0.2271101328600 1.39004412210 0.7330152759100 0.56066602876 0.4422556543300 1 0 0 1 1 0.48497949000 1.0000000000000 1 0 0 1 1 0.14539019000 1.0000000000000 1 1 1 5 1 640.485360960 0.0096126715203 150.697111940 0.0708898346550 47.5037552960 0.2706525899000 16.9341201650 0.5243734341400 6.24096805900 0.3410799471400 1 1 1 3 1 3.08854632060 0.3397398690300 1.17910477690 0.5727206292700 0.43369774432 0.2458272820600 1 1 1 1 1 0.33254991000 1.0000000000000 1 2 2 4 1 27.5594794260 0.0306124880440 7.46870203270 0.1559327094400 2.43459035740 0.3698442127600 0.78244754808 0.4707111807700 1 2 2 1 1 0.21679761000 1.0000000000000 1 3 3 1 1 1.14700000000 1.0000000000000 # MANGANESE Mn pob-DZVP 11 1 0 0 6 1 56137.0090370 0.0014321304702 8429.20639430 0.0109725091620 1917.82772330 0.0543824687120 541.362301980 0.1888433512900 176.000691420 0.3819802505400 60.5004770100 0.2915677259600 1 0 0 3 1 117.172828820 -0.1093366132800 13.5969733680 0.6430503943100 5.54839963410 0.4584897058400 1 0 0 3 1 9.46628535300 -0.2253897725900 1.55950060700 0.7230775865700 0.65230205868 0.4530072153600 1 0 0 1 1 0.32978445000 1.0000000000000 1 0 0 1 1 0.14042718000 1.0000000000000 1 1 1 5 1 706.004975350 0.0095055518167 166.197288200 0.0703562711420 52.4520619060 0.2700555698200 18.7469328620 0.5257434460200 6.92829916220 0.3425403322300 1 1 1 3 1 3.47722049380 0.3399407373600 1.34069064490 0.5720383625400 0.50498803038 0.2384760583100 1 1 1 1 1 0.21289599000 1.0000000000000 1 2 2 4 1 35.4232649350 0.0269853041110 9.78142214510 0.1438345864800 3.26734887670 0.3641895837700 1.10264721890 0.4815267066100 1 2 2 1 1 0.32317618000 1.0000000000000 1 3 3 1 1 1.12600000000 1.0000000000000 # IRON Fe pob-DZVP 11 1 0 0 6 1 60923.640643 0.0014302254466 9147.8893982 0.0109587900380 2081.3505927 0.0543325542480 587.55977067 0.1888499500900 191.09043990 0.3825306994600 65.732730112 0.2930833598400 1 0 0 3 1 127.25891928 -0.1096456492500 14.830913010 0.6438763133200 6.0653307408 0.4547234732300 1 0 0 3 1 10.449943710 -0.2253963995200 1.7245228003 0.7216439815600 0.7177217733 0.4498549292200 1 0 0 1 1 0.5185142600 1.0000000000000 1 0 0 1 1 0.1411818500 1.0000000000000 1 1 1 5 1 773.43750995 0.0094325735144 182.15149714 0.0700296205750 57.547272758 0.2699365199600 20.614988935 0.5270001104700 7.6348557890 0.3428414802800 1 1 1 3 1 3.8719327990 0.3397440298800 1.4924724132 0.5684259400500 0.5606128496 0.2364936583900 1 1 1 1 1 0.4057599100 1.0000000000000 1 2 2 4 1 38.968133419 0.0278796643820 10.800067078 0.1485831998200 3.6136457999 0.3690547949600 1.2129967888 0.4774510088300 1 2 2 1 1 0.3292804600 1.0000000000000 1 3 3 1 1 1.5980000000 1.0000000000000 # COBALT Co pob-DZVP 11 1 0 0 6 1 65902.208257 0.0014284614936 9895.3896027 0.0109460727830 2251.4305789 0.0542859538900 635.61097084 0.1888517907900 206.78820681 0.3830163499400 71.179242971 0.2944355126600 1 0 0 3 1 137.77268040 -0.1099022173600 16.118079243 0.6445553739500 6.6030327710 0.4511678792400 1 0 0 3 1 11.479915788 -0.2259384691000 1.8956426324 0.7223140900800 0.7846623207 0.4490381229600 1 0 0 1 1 0.4348075800 1.0000000000000 1 0 0 1 1 0.2101019300 1.0000000000000 1 1 1 5 1 843.64358575 0.0093866097254 198.76386994 0.0698802087160 62.854963098 0.2703707034500 22.562842280 0.5290478688000 8.3713209127 0.3435702957900 1 1 1 3 1 4.2858719800 0.3402799903600 1.6508041817 0.5669339238400 0.6183423110 0.2361797978300 1 1 1 1 1 0.1630982500 1.0000000000000 1 2 2 4 1 42.927867612 0.0284877883650 11.942533053 0.1520695128300 4.0046495664 0.3731091399900 1.3413193804 0.4754983767600 1 2 2 1 1 0.2886814600 1.0000000000000 1 3 3 1 1 1.9030000000 1.0000000000000 # NICKEL Ni pob-DZVP 11 1 0 0 6 1 71074.803211 0.001426038673 10672.020941 0.010928236994 2428.1389007 0.054212626938 685.53595148 0.188747689020 223.10072863 0.383246169850 76.842014042 0.295506371440 1 0 0 3 1 148.71122016 -0.110144430590 17.459154987 0.645214269880 7.1625280665 0.447978381030 1 0 0 3 1 12.556137125 -0.226454032240 2.0735740488 0.723209592860 0.8538264060 0.448680264760 1 0 0 1 1 0.4174245700 1.000000000000 1 0 0 1 1 0.1404726200 1.000000000000 1 1 1 5 1 916.73608662 0.009343963561 216.06139913 0.069737374902 68.383914817 0.270734950120 24.593843952 0.530783015490 9.1392960204 0.344102294380 1 1 1 3 1 4.7193371746 0.340760820160 1.8161849234 0.565801696110 0.6784075072 0.236167173610 1 1 1 1 1 0.4119464100 1.000000000000 1 2 2 4 1 47.093832108 0.028982316948 13.146463975 0.154949959500 4.4170548925 0.376331151110 1.4771565078 0.473650960140 1 2 2 1 1 0.4238000700 1.000000000000 1 3 3 1 1 2.1740000000 1.000000000000 # COPPER Cu pob-DZVP 11 1 0 0 6 1 76381.348056 0.0014336079896 11468.777499 0.0109867498650 2609.4246495 0.0545136524650 736.75033098 0.1899012825800 239.82419958 0.3858195921100 82.656829252 0.2979060749800 1 0 0 3 1 160.13544196 -0.1114677856700 18.834177695 0.6534930103100 7.7176595741 0.4477053442100 1 0 0 3 1 13.710846717 -0.2287091112200 2.2349895670 0.7346442303100 0.8781836006 0.4327307087400 1 0 0 1 1 0.7389003700 1.0000000000000 1 0 0 1 1 0.1720064700 1.0000000000000 1 1 1 5 1 991.24075782 0.0093878498798 233.69376116 0.0702082824580 74.020930927 0.2732352222000 26.664967447 0.5358079272800 9.9192087478 0.3457579490600 1 1 1 3 1 5.1519553926 0.3422910808300 1.9638205828 0.5645659248400 0.7156009704 0.2407858431800 1 1 1 1 1 0.3579068100 1.0000000000000 1 2 2 4 1 47.335049590 0.0323755477580 13.161666077 0.1681021868400 4.3693777244 0.3847770798200 1.4132925109 0.4614788017800 1 2 2 1 1 0.3231420000 1.0000000000000 1 3 3 1 1 2.2330000000 1.0000000000000 # ZINC Zn pob-DZVP 11 1 0 0 6 1 82000.711629 0.001421076400 12312.471777 0.010891499487 2801.3944193 0.054057188059 790.99424302 0.188474639040 257.56551079 0.383465493460 88.814933400 0.297237941970 1 0 0 3 1 171.86353716 -0.110518495230 20.302534785 0.646077169840 8.3464123068 0.442201173220 1 0 0 3 1 14.847536940 -0.227053092780 2.4495029507 0.724332179350 0.9984582182 0.448364955920 1 0 0 1 1 0.4816363300 1.000000000000 1 0 0 1 1 0.1957354600 1.000000000000 1 1 1 5 1 1071.5185372 0.009276779724 252.69712152 0.069541149430 80.100829126 0.271567725640 28.903393172 0.534013555730 10.768899879 0.345013234460 1 1 1 3 1 5.6446212530 0.341296001640 2.1678291347 0.563905219730 0.8054089834 0.236761097350 1 1 1 1 1 0.2717229500 1.000000000000 1 2 2 4 1 56.088939191 0.029588869140 15.751908917 0.158725714040 5.3115812367 0.379762291590 1.7737904917 0.468989591720 1 2 2 1 1 0.5008942200 1.000000000000 1 3 3 1 1 2.6140000000 1.000000000000 # GALLIUM Ga pob-DZVP 12 1 0 0 6 1 87842.126296 0.0014271588798 13189.496402 0.0109388940970 3000.9482141 0.0543082001270 847.38425966 0.1895105598300 276.00980642 0.3861518591800 95.216672071 0.3005108271900 1 0 0 3 1 184.00703968 -0.1112446196300 21.827051433 0.6483132291800 9.0026963761 0.4435838359400 1 0 0 3 1 16.033176938 -0.2301429955500 2.6707724878 0.7294686151600 1.1252834170 0.4621497695100 1 0 0 1 1 0.9338577400 1.0000000000000 1 0 0 1 1 0.1574498300 1.0000000000000 1 1 1 5 1 1167.2665844 0.0090974021307 275.38062789 0.0684562733430 87.375073070 0.2692229388800 31.597254670 0.5350789788200 11.824122798 0.3527906276000 1 1 1 3 1 6.2881845133 0.3393824453000 2.5199853240 0.5687194760800 1.0169726306 0.2771769493900 1 1 1 1 1 0.3650037800 1.0000000000000 1 1 1 1 1 0.1507841800 1.0000000000000 1 2 2 4 1 65.354237674 0.0273701463820 18.504656747 0.1509946397600 6.3179620632 0.3748532854500 2.1641389426 0.4751060685100 1 2 2 1 1 0.6662863400 1.0000000000000 1 2 2 1 1 0.1526260800 1.0000000000000 # GERMANIUM Ge pob-DZVP 12 1 0 0 6 1 93889.836642 0.0014233976060 14097.497528 0.0109107956540 3207.5477309 0.0541837059430 905.76727269 0.1892282034900 295.11014693 0.3861284700100 101.84713141 0.3016405073600 1 0 0 3 1 196.56719662 -0.1111877094000 23.405292522 0.6461600736900 9.6839116702 0.4418890456800 1 0 0 3 1 17.269736544 -0.2302742137500 2.8964622160 0.7301716939800 1.2553621412 0.4619722225500 1 0 0 1 1 1.1396354400 1.0000000000000 1 0 0 1 1 0.2182833100 1.0000000000000 1 1 1 5 1 1259.2085995 0.0090115464252 297.15626382 0.0679868416890 94.353387522 0.2685385648800 34.176329677 0.5365964921900 12.816139615 0.3563351496100 1 1 1 3 1 6.8471029784 0.3390069311900 2.7717363939 0.5680936526400 1.1458418175 0.2724653988400 1 1 1 1 1 0.3917114300 1.0000000000000 1 1 1 1 1 0.1400040000 1.0000000000000 1 2 2 4 1 74.782168177 0.0257558602050 21.310849759 0.1453681613200 7.3464792363 0.3713420985900 2.5656271395 0.4800299843600 1 2 2 1 1 0.9421431900 1.0000000000000 1 2 2 1 1 0.2637066200 1.0000000000000 # ARSENIC As pob-DZVP 12 1 0 0 6 1 100146.52554 0.0014258349617 15036.861711 0.0109301769630 3421.2902833 0.0542941746100 966.16965717 0.1897607815300 314.87394026 0.3877519545300 108.70823790 0.3040281204000 1 0 0 3 1 209.54238950 -0.1116209420400 25.038221139 0.6469760776200 10.390964343 0.4422360867300 1 0 0 3 1 18.555090093 -0.2299419056900 3.1281217449 0.7331910761300 1.3884885073 0.4553365394300 1 0 0 1 1 0.4181824500 1.0000000000000 1 0 0 1 1 0.1550131000 1.0000000000000 1 1 1 5 1 1355.6443507 0.0089182507898 319.99929270 0.0674547507170 101.67734092 0.2675977211000 36.886323845 0.5377684452000 13.861115909 0.3599257024400 1 1 1 3 1 7.4260666912 0.3403684963700 3.0316247187 0.5703014933400 1.2783078340 0.2660617023800 1 1 1 1 1 0.5541281300 1.0000000000000 1 1 1 1 1 0.1782049800 1.0000000000000 1 2 2 4 1 84.445514539 0.0245184027240 24.190416102 0.1410745467700 8.4045015119 0.3687522891500 2.9808970748 0.4840956136200 1 2 2 1 1 0.9609040000 1.0000000000000 1 2 2 1 1 0.1643010400 1.0000000000000 # SELENIUM Se pob-DZVP 12 1 0 0 6 1 106612.20027 0.0014274889113 16007.604701 0.0109435251140 3642.1699707 0.0543741715960 1028.5912993 0.1901809294700 335.30298888 0.3891302169600 115.80129154 0.3062020708800 1 0 0 3 1 222.93325020 -0.1119880800900 26.726257934 0.6475212420700 11.124501923 0.4424197665100 1 0 0 3 1 19.888520061 -0.2285722776200 3.3668473803 0.7359135995100 1.5249277839 0.4433019957700 1 0 0 1 1 0.5304965700 1.0000000000000 1 0 0 1 1 0.2012996100 1.0000000000000 1 1 1 5 1 1455.9068120 0.0088203597043 343.75101831 0.0668758519670 109.29554964 0.2664057808000 39.707711022 0.5383492842200 14.950185232 0.3630328199300 1 1 1 3 1 8.0208962094 0.3415380702500 3.2934649756 0.5725790658300 1.4058602438 0.2554981322200 1 1 1 1 1 0.5015097700 1.0000000000000 1 1 1 1 1 0.1509689200 1.0000000000000 1 2 2 4 1 94.494024044 0.0234901010980 27.188185260 0.1374773576700 9.5091567352 0.3664992912400 3.4170516853 0.4875098988400 1 2 2 1 1 1.0106184400 1.0000000000000 1 2 2 1 1 0.1503429700 1.0000000000000 # BROMINE Br pob-DZVP 12 1 0 0 6 1 113286.38776 0.0014283037779 17009.626303 0.0109504174960 3870.1842567 0.0544210066040 1093.0357227 0.1904790769500 356.39721797 0.3902464273700 123.12539643 0.3081443251400 1 0 0 3 1 236.74084007 -0.1122806567100 28.468661070 0.6477596231200 11.883443722 0.4423557598600 1 0 0 3 1 21.269633312 -0.2264257632300 3.6129226841 0.7382371200800 1.6626648969 0.4268386869400 1 0 0 1 1 0.5091510600 1.0000000000000 1 0 0 1 1 0.2448482800 1.0000000000000 1 1 1 5 1 1560.2801881 0.0087166669072 368.47859205 0.0662436374200 117.22978849 0.2649561038500 42.648909248 0.5383916058700 16.087225096 0.3657938788800 1 1 1 3 1 8.6352810058 0.3424878736600 3.5613665502 0.5750067821300 1.5292626609 0.2433039417200 1 1 1 1 1 0.5560447400 1.0000000000000 1 1 1 1 1 0.1564046700 1.0000000000000 1 2 2 4 1 104.85518642 0.0226501475810 30.281143688 0.1345548323000 10.651394267 0.3647445453700 3.8699456233 0.4904458705600 1 2 2 1 1 1.2561204000 1.0000000000000 1 2 2 1 1 0.2125147300 1.0000000000000 # pob-TZVPP # Elements References # -------- ---------- # H Li Be O F Na Si S Cl K Ca 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 # # HYDROGEN H pob-TZVPP 5 1 0 0 3 1 34.061341000 0.00602519780 5.1235746000 0.04502109400 1.1646626000 0.20189726000 1 0 0 1 1 0.4157455100 1.00000000000 1 0 0 1 1 0.1695111000 1.00000000000 1 1 1 1 1 1.7000000000 1.00000000000 1 1 1 1 1 0.8000000000 1.00000000000 # LITHIUM Li pob-TZVPP 6 1 0 0 6 1 6269.2628010 0.00020540968826 940.31612431 0.0015916554089 214.22107528 0.0082869829707 60.759840184 0.033856374249 19.915152032 0.11103225876 7.3171509797 0.27449383329 1 0 0 2 1 2.9724674216 0.23792456411 1.2639852314 0.30765411924 1 0 0 1 1 0.5398482200 1.0000000000 1 0 0 1 1 0.1290374500 1.0000000000 1 0 0 1 1 0.2594612100 1.0000000000 1 0 0 1 1 0.1264021300 1.0000000000 # BERYLLIUM Be pob-TZVPP 6 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 1 0 0 2 1 2.1542044819 0.44695408857000 0.9336374440 0.20866985771000 1 0 0 1 1 0.24174508 1.00000000000000 1 0 0 1 1 0.12111452 1.00000000000000 1 1 1 1 1 0.99262157 1.00000000000000 1 1 1 1 1 0.49000000 1.00000000000000 # OXYGEN O pob-TZVPP 9 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 1 0 0 2 1 12.260860728 0.39768730901000 4.9987076005 0.24627849430000 1 0 0 1 1 1.0987136000 1.00000000000000 1 0 0 1 1 0.3565870100 1.00000000000000 1 1 1 4 1 63.274954801 0.0060685103418 14.627049379 0.0419125758240 4.4501223456 0.1615384108800 1.5275799647 0.3570695131100 1 1 1 1 1 0.5489735000 1.0000000000000 1 1 1 1 1 0.1858671100 1.0000000000000 1 2 2 1 1 0.7432529700 1.0000000000000 1 2 2 1 1 0.2579985600 1.0000000000000 # FLUORINE F pob-TZVPP 9 1 0 0 6 1 35479.100441 0.00021545014888 5318.4728983 0.0016700686527 1210.4810975 0.0086733211476 342.85518140 0.035049933175 112.01943181 0.11165320133 40.714740248 0.25988506647 1 0 0 2 1 16.039678111 0.39422966880 6.5038186740 0.24998238551 1 0 0 1 1 1.44200749 1.0000000000 1 0 0 1 1 0.45977258 1.0000000000 1 1 1 4 1 80.233900483 0.0063685999134 18.594010743 0.044303143530 5.6867902653 0.16867248708 1.9511006294 0.36166346255 1 0 0 1 1 0.63228452 1.0000000000 1 0 0 1 1 0.19835532 1.0000000000 1 2 2 1 1 0.59186103 1.0000000000 1 2 2 1 1 0.27618695 1.0000000000 # SODIUM Na pob-TZVPP 10 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 1 0 0 3 1 53.7694101790 0.01952773187200 16.3082430250 0.09264801079400 2.37303841250 -0.39938670172000 1 0 0 2 1 0.95730772603 1.64285953910000 0.40806460959 0.55692596966000 1 0 0 1 1 0.67460191000 1.00000000000000 1 0 0 1 1 0.10055549000 1.00000000000000 1 1 1 5 1 138.079799890 0.00579518919290 32.2327003930 0.04162084625100 9.98160753600 0.16281916885000 3.48220339280 0.36011784647000 1.22991346200 0.44858979889000 1 1 1 1 1 0.40094322000 1.00000000000000 1 1 1 1 1 0.10067345000 1.00000000000000 1 2 2 1 1 1.04630000 1.00000000000000 1 2 2 1 1 0.27106937 1.00000000000000 # SILICON Si pob-TZVPP 11 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 1 0 0 3 1 86.533886111 0.02130006300700 26.624606846 0.09467613931800 4.4953057159 -0.32616264859000 1 0 0 2 1 2.1035045710 1.39808038500000 1.0106094922 0.63865786699000 1 0 0 1 1 0.7422443800 1.00000000000000 1 0 0 1 1 0.2160762500 1.00000000000000 1 1 1 5 1 394.47503628 0.00262856939590 93.137683104 0.02055625774900 29.519608742 0.09207026280100 10.781663791 0.25565889739000 4.1626574778 0.42111707185000 1 1 1 1 1 1.4499318500 1.00000000000000 1 1 1 1 1 0.5949286700 1.00000000000000 1 1 1 1 1 0.1146786100 1.00000000000000 1 2 2 1 1 1.2075226400 1.00000000000000 1 2 2 1 1 0.4220920700 1.00000000000000 # SULFUR S pob-TZVPP 11 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 1 0 0 3 1 112.57463010 0.02167004024000 34.795554217 0.09360230176000 6.5115556215 -0.26068001422000 1 0 0 2 1 3.2399032261 1.28420894350000 1.5477160881 0.66036416584000 1 0 0 1 1 0.2887335200 1.00000000000000 1 0 0 1 1 0.1153457200 1.00000000000000 1 1 1 5 1 564.36716027 0.00247967963170 133.42624379 0.01967793025000 42.468271189 0.08998000825800 15.616527580 0.25705880575000 6.1093988469 0.43515167292000 1 1 1 1 1 2.0359436000 1.00000000000000 1 1 1 1 1 0.3337928300 1.00000000000000 1 1 1 1 1 0.1155009100 1.00000000000000 1 2 2 1 1 0.3015500400 1.00000000000000 1 2 2 1 1 0.1001172000 1.00000000000000 # CHLORINE Cl pob-TZVPP 11 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 1 0 0 3 1 127.10527185 0.02518216660300 39.339582961 0.10786112456000 7.6740679989 -0.27408821574000 1 0 0 2 1 3.8745627630 1.32138750140000 1.8385832573 0.68636955368000 1 0 0 1 1 0.4498594500 1.00000000000000 1 0 0 1 1 0.1363703100 1.00000000000000 1 1 1 5 1 666.50423284 0.00236326638360 157.64241690 0.01887930037400 50.262520978 0.08720634127300 18.536078105 0.25285612970000 7.2940532777 0.43507154820000 1 1 1 1 1 2.80149164000 1.00000000000000 1 1 1 1 1 0.73964278000 1.00000000000000 1 1 1 1 1 0.21056105000 1.00000000000000 1 2 2 1 1 0.12426674 1.00000000000000 1 2 2 1 1 0.23728440 1.00000000000000 # POTASSIUM K pob-TZVPP 12 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 1 0 0 4 1 172.876935670 -0.02420096093600 53.0586490630 -0.11553095040000 7.92127539640 0.57455545175000 3.21088804720 0.57023185107000 1 0 0 2 1 4.56620708950 -0.22615763466000 0.70209907282 0.75528392045000 1 0 0 1 1 0.91009660000 1.00000000000000 1 0 0 1 1 0.31839021000 1.00000000000000 1 0 0 1 1 0.10000178000 1.00000000000000 1 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 1 1 1 3 1 11.7573374920 -0.02577728921700 1.51396174110 0.57359428604000 0.58328591795 1.07983200020000 1 1 1 1 1 0.31652437000 1.00000000000000 1 1 1 1 1 0.12001438000 1.00000000000000 1 2 2 1 1 0.40773481000 1.00000000000000 1 2 2 1 1 0.12000023000 1.00000000000000 # CALCIUM Ca pob-TZVPP 12 1 0 0 8 1 172517.32685 0.23317502546E-03 25861.519275 0.18076521980E-02 5885.6618668 0.93943844255E-02 1665.9730031 0.38108409009E-01 542.36718148 0.12331203853 194.57803492 0.29004470954 75.303597636 0.40587151157 29.574062589 0.20398410743 1 0 0 4 1 191.20074660 -0.24419759759E-01 58.840299883 -0.11547027448 8.9642540845 0.56356636717 3.6856960541 0.56709682704 1 0 0 2 1 5.2464289726 -0.22825334325 0.84862621528 0.72625219172 1 0 0 1 1 1.30710626 1.0000000000 1 0 0 1 1 0.38027232 1.0000000000 1 0 0 1 1 0.16014616 1.0000000000 1 1 1 6 1 836.97262058 0.25258346092E-02 197.93040142 0.20076506686E-01 63.135558054 0.91302987366E-01 23.282687170 0.25247029915 9.1176444932 0.39426326344 3.6336120139 0.23011559492 1 1 1 3 1 13.494163120 -0.26495021951E-01 1.8139259790 0.55088108210 0.71981826006 1.0280616620 1 0 0 1 1 0.36108303 1.0000000000 1 0 0 1 1 0.16029529 1.0000000000 1 2 2 1 1 1.57726125 1.0000000000 1 2 2 1 1 0.37537169 1.0000000000 # pob-DZVP-rev2 # Elements References # -------- ---------- # H-Br: Vilela Oliveira, D., Laun, J., Peintinger, M. F., Bredow, T., # J. Comput. Chem. (2019), 40, 2364-2376. https://doi.org/10.1002/jcc.26013 H pob-DZVP-rev2 3 1 0 0 3 1 24.62344998 0.01857031 3.640664800 0.14010862 0.773177290 0.55558583 1 0 0 1 1 0.196065500 1.00000000 2 1 1 1 1 0.184819860 1.00000000 # Li pob-DZVP-rev2 4 1 0 0 5 1 266.277855160 0.006492015033 40.0697834470 0.047747863215 9.05599443890 0.202687961110 2.45030090510 0.486065748170 0.72209571855 0.436269779550 2 0 0 1 1 0.39888728000 1.000000000000 2 0 0 1 1 0.15000386000 1.000000000000 2 1 1 1 1 0.20621187000 1.000000000000 # Be pob-DZVP-rev2 4 1 0 0 5 1 515.18616125 0.005561530798 77.511037595 0.041190068062 17.552481693 0.179133781080 4.8028940596 0.447367164550 1.4516214316 0.420095819200 1 0 0 1 1 0.3001210300 1.000000000000 2 0 0 1 1 0.1409622900 1.000000000000 2 1 1 1 1 0.6951546600 1.000000000000 # B pob-DZVP-rev2 6 1 0 0 5 1 839.31830086 -0.0055929201074 126.26464843 -0.0415655207710 28.620600763 -0.1829981698300 7.8793722710 -0.4654039186600 2.4088857172 -0.4417388479100 2 0 0 1 1 1.0283121300 1.0000000000000 2 0 0 1 1 0.2245461000 1.0000000000000 2 1 1 3 1 6.0332223619 -0.0356036724560 1.2499157866 -0.1989577576900 0.3387167635 -0.5085020261800 2 1 1 1 1 0.2288434900 1.0000000000000 3 2 2 1 1 0.5683718000 1.0000000000000 # C pob-DZVP-rev2 6 1 0 0 5 1 1238.40169380 0.0054568832082 186.290049920 0.0406384092110 42.2511763460 0.1802559388800 11.6765579320 0.4631512175500 3.59305064820 0.4408717331400 2 0 0 1 1 0.46866670000 1.0000000000000 2 0 0 1 1 0.23547146000 1.0000000000000 2 1 1 3 1 9.46809706210 0.0383878717280 2.01035451420 0.2111702511200 0.54771004707 0.5132817211400 2 1 1 1 1 0.21046214000 1.0000000000000 3 2 2 1 1 0.52857792000 1.0000000000000 # N pob-DZVP-rev2 6 1 0 0 5 1 1712.8415853 -0.0053934125305 257.64812677 -0.0402215811180 58.458245853 -0.1793114499000 16.198367905 -0.4637631782300 5.0052600809 -0.4417142266200 2 0 0 1 1 0.6348591000 1.0000000000000 2 0 0 1 1 0.2108223500 1.0000000000000 2 1 1 3 1 13.571470233 -0.0400723988520 2.9257372874 -0.2180704502800 0.7992775075 -0.5129446604900 2 1 1 1 1 0.2391884400 1.0000000000000 3 2 2 1 1 0.5119810200 1.0000000000000 # O pob-DZVP-rev2 6 1 0 0 5 1 2266.1767785 -0.005343180993 340.87010191 -0.039890039230 77.363135167 -0.178539119850 21.479644940 -0.464276849590 6.6589433124 -0.443097451720 2 0 0 1 1 0.8478937000 1.000000000000 2 0 0 1 1 0.2790534900 1.000000000000 2 1 1 3 1 17.721504317 0.043394573193 3.8635505440 0.230941207650 1.0480920883 0.513753110640 2 1 1 1 1 0.2623818000 1.000000000000 3 2 2 1 1 0.4790426200 1.000000000000 # F pob-DZVP-rev2 6 1 0 0 5 1 2894.8325990 -0.0053408255515 435.41939120 -0.0399042588660 98.843328866 -0.1791276803800 27.485198001 -0.4675809082500 8.5405498171 -0.4465313102000 2 0 0 1 1 1.1206217000 1.0000000000000 2 0 0 1 1 0.3778534100 1.0000000000000 2 1 1 3 1 22.696633924 -0.0452128744360 4.9872339257 -0.2375431706700 1.3491613954 -0.5128735358700 2 1 1 1 1 0.3184307600 1.0000000000000 3 2 2 1 1 1.2725609300 1.0000000000000 # Na pob-DZVP-rev2 7 1 0 0 5 1 4098.2003908 -0.0058535911879 616.49374031 -0.0436471618720 139.96644001 -0.1943146588400 39.073441051 -0.4868506573100 11.929847205 -0.4188170513700 2 0 0 3 1 20.659966030 0.0859496898540 1.9838860978 -0.5635914404100 0.6483632394 -0.5195400904800 3 0 0 1 1 0.2501479300 1.0000000000000 3 0 0 1 1 0.1200013100 1.0000000000000 2 1 1 5 1 75.401862017 0.0154353625320 17.274818978 0.0997382931840 5.1842347425 0.3120959396600 1.6601211973 0.4929567480700 0.5123252896 0.3242039831800 2 1 1 1 1 0.1500052600 1.0000000000000 3 2 2 1 1 0.2522706400 1.0000000000000 # Mg pob-DZVP-rev2 7 1 0 0 5 1 4953.8339196 -0.0057778967498 745.18044154 -0.0431247610820 169.21604972 -0.1926821698700 47.300672019 -0.4864143911600 14.461336973 -0.4255089407700 2 0 0 3 1 24.768174789 0.0879569699840 2.4940945349 -0.5516505812800 0.8780758453 -0.5344329483300 3 0 0 1 1 0.3450688700 1.0000000000000 3 0 0 1 1 0.1500539900 1.0000000000000 2 1 1 5 1 98.053010494 -0.0144805646010 22.586932277 -0.0954957507870 6.8391509842 -0.3078767265100 2.2332843818 -0.4993629288600 0.7160659939 -0.3150347621300 2 1 1 1 1 0.2469232300 1.0000000000000 3 2 2 1 1 0.4148382900 1.0000000000000 # Al pob-DZVP-rev2 8 1 0 0 5 1 5887.5727030 0.0013483347987 885.61225996 0.0100715768090 201.13604899 0.0451324540560 56.284974674 0.1146126804300 17.229551243 0.1015960894300 2 0 0 3 1 29.340249922 0.0693474542080 3.0439630420 -0.4252811767900 1.1285539518 -0.4144983221000 3 0 0 1 1 0.7834298000 1.0000000000000 3 0 0 1 1 0.1440019200 1.0000000000000 2 1 1 5 1 145.11918809 0.0063963373134 33.717894833 0.0441893599650 10.369863083 0.1558157599300 3.5135616036 0.2863528695100 1.1980050273 0.2292142324800 3 1 1 1 1 0.3200672400 1.0000000000000 3 1 1 1 1 0.1500336200 1.0000000000000 3 2 2 1 1 0.1530089300 1.0000000000000 # Si pob-DZVP-rev2 8 1 0 0 5 1 6903.7118686 0.0013373962995 1038.4346419 0.0099966546241 235.87581480 0.0449101651010 66.069385169 0.1146363854000 20.247945761 0.1028006385800 2 0 0 3 1 34.353481730 0.0708372850100 3.6370788192 -0.4302883625200 1.4002048599 -0.4138277496900 3 0 0 1 1 0.6071355100 1.0000000000000 3 0 0 1 1 0.1560972800 1.0000000000000 2 1 1 5 1 179.83907373 0.0061916656462 41.907258846 0.0433994319820 12.955294367 0.1563201935100 4.4383267393 0.2941999698200 1.5462247904 0.2353682381400 3 1 1 1 1 0.3738706200 1.0000000000000 3 1 1 1 1 0.1400744900 1.0000000000000 3 2 2 1 1 0.3500000000 1.0000000000000 P pob-DZVP-rev2 8 1 0 0 5 1 8002.4795106 0.0057503489302 1203.6813590 0.0430076289590 273.44227031 0.1936398625200 76.655541517 0.4965169339900 23.516927435 0.4498326247900 2 0 0 3 1 39.791683439 0.0951881297890 4.2770343323 -0.5764984036800 1.6940256888 -0.5423958386500 2 0 0 1 1 0.8995735800 1.0000000000000 3 0 0 1 1 0.2876874300 1.0000000000000 2 1 1 5 1 219.50755823 0.0092100565257 51.274155030 0.0654097657450 15.921595892 0.2403373027900 5.5069913481 0.4631832178800 1.9537719426 0.3739256338200 3 1 1 1 1 0.5526276500 1.0000000000000 3 1 1 1 1 0.1635434500 1.0000000000000 3 2 2 1 1 0.4500000000 1.0000000000000 # S pob-DZVP-rev2 8 1 0 0 5 1 9184.9303010 -0.0022294387756 1381.5105503 -0.0166830299370 313.87147580 -0.0752624361160 88.053870623 -0.1937682703800 27.039914905 -0.1771802080300 2 0 0 3 1 45.648731303 -0.1073606257300 4.9664522326 0.6506629301800 2.0116242047 0.5971215535400 3 0 0 1 1 0.3846557700 1.0000000000000 3 0 0 1 1 0.1485543300 1.0000000000000 2 1 1 5 1 261.98233439 -0.0092729929822 61.306894736 -0.0665476692410 19.103729887 -0.2482859590300 6.6567720378 -0.4870384740200 2.3959635161 -0.3933785031200 3 1 1 1 1 0.6742097700 1.0000000000000 3 1 1 1 1 0.1697373600 1.0000000000000 3 2 2 1 1 0.1500000000 1.0000000000000 # Cl pob-DZVP-rev2 8 1 0 0 5 1 10449.827566 0.0019708362484 1571.7365221 0.0147547279770 357.12065523 0.0666791128750 100.25185935 0.1722892408400 30.812727554 0.1588378610000 2 0 0 3 1 51.923789434 -0.1000929890900 5.7045760975 0.6084175275300 2.3508376809 0.5435215335500 3 0 0 1 1 0.5111756700 1.0000000000000 3 0 0 1 1 0.1916276100 1.0000000000000 2 1 1 5 1 307.66790569 -0.0087801484118 72.102015515 -0.0635633554710 22.532680262 -0.2401642827600 7.8991765444 -0.4779886655700 2.8767268321 -0.3851585000500 3 1 1 1 1 1.1066398400 1.0000000000000 3 1 1 1 1 0.2588839100 1.0000000000000 3 2 2 1 1 0.6513145300 1.0000000000000 # K pob-DZVP-rev2 9 1 0 0 6 1 31478.746764 0.0039838653994 4726.8876066 0.0305017597620 1075.4345353 0.1507375262200 303.39811023 0.5191293980100 98.327112831 1.0366957005000 33.636222177 0.7639896319900 2 0 0 3 1 65.639209962 -0.2824261710600 7.3162592218 1.6914935860000 2.8902580135 1.2965331953000 3 0 0 3 1 4.5459748965 -0.0076343555273 0.7040412406 0.0256357189600 0.28266888959 0.0166068592080 4 0 0 1 1 0.2905816400 1.0000000000000 4 0 0 1 1 0.1300423900 1.0000000000000 2 1 1 5 1 361.22492154 0.0209064798230 84.670222166 0.1504364174000 26.469088236 0.5544006107700 9.2658077615 1.0409009991000 3.3423388293 0.6782534119400 3 1 1 3 1 1.5100876104 0.7524819114600 0.5656837516 1.3708585031000 0.2081700850 0.6604763307900 3 1 1 1 1 0.1517370000 1.0000000000000 3 2 2 1 1 0.3966958300 1.0000000000000 Ca pob-DZVP-rev2 9 1 0 0 6 1 35138.713929 0.003948252074 5276.4111348 0.030234243552 1200.4692589 0.149520196810 338.71810542 0.515973457130 109.85385922 1.033951029600 37.608880299 0.769379335260 2 0 0 3 1 73.107977555 -0.282685250110 8.2407705688 1.679609214200 3.2959812993 1.280376601600 3 0 0 3 1 5.23418009140 -0.007686860456 0.84187220515 0.025382375978 0.36510294029 0.016512171511 4 0 0 1 1 0.3207089200 1.000000000000 4 0 0 1 1 0.1400001600 1.000000000000 2 1 1 5 1 413.11313893 0.020327135354 96.935786224 0.147302763620 30.372154659 0.548871673220 10.684776830 1.044065981800 3.8821258350 0.686534906840 3 1 1 3 1 1.7993016295 0.754102468710 0.6918905653 1.340929659900 0.2636402410 0.563919894350 3 1 1 1 1 0.1400000000 1.000000000000 3 2 2 1 1 0.5251112100 1.000000000000 # Sc pob-DZVP-rev2 11 1 0 0 6 1 38956.081804 0.0039293205858 5849.5733637 0.0300932212290 1330.8813154 0.1489037095000 375.55534165 0.5146428290600 121.87261370 1.0337708070000 41.760243729 0.7743685162700 2 0 0 3 1 81.060633953 -0.2831855231600 9.2059823972 1.6770806984000 3.7063215732 1.2594733678000 3 0 0 3 1 5.9888909988 -0.0077821367493 0.9736343238 0.0254996927450 0.4204101922 0.0161915608200 4 0 0 1 1 0.4103497400 1.0000000000000 4 0 0 1 1 0.1400237900 1.0000000000000 2 1 1 5 1 466.31481262 0.0199843003900 109.51217097 0.1456104307200 34.375921827 0.5468746622300 12.142096955 1.0479006012000 4.4336767669 0.6889489032700 3 1 1 3 1 2.0971291866 0.7561921472400 0.8097760696 1.3178212235000 0.3083404659 0.5431226817300 3 1 1 1 1 0.2103537500 1.0000000000000 3 2 2 4 1 19.240334928 0.0270390821440 5.1178995899 0.1380368474300 1.6554278827 0.3486908640300 0.5401635561 0.4859418571700 3 2 2 1 1 0.1611818500 1.0000000000000 4 3 3 1 1 0.3450000000 1.0000000000000 # Ti pob-DZVP-rev2 11 1 0 0 6 1 42961.5121850 0.0039127635355 6450.97591690 0.0299698204890 1467.72109150 0.1483635270700 414.209973550 0.5134728532400 134.487158400 1.0335365483000 46.1222097960 0.7785423393000 2 0 0 3 1 89.4477625430 -0.2838540125900 10.2233460600 1.6772785333000 4.13537742710 1.2411928456000 3 0 0 3 1 6.78961814520 -0.0078399994518 1.11067306910 0.0254954930190 0.47565975578 0.0160611728920 4 0 0 1 1 0.31748035000 1.0000000000000 4 0 0 1 1 0.15000110000 1.0000000000000 2 1 1 5 1 522.036847820 0.0197541796420 122.686494890 0.1446067761900 38.5729036110 0.5466900416500 13.6721693190 1.0531647540000 5.01185293590 0.6911121336300 3 1 1 3 1 2.41319282820 0.7580343713600 0.93252270050 1.3036241399000 0.35429058390 0.5363865330000 3 1 1 1 1 0.25003159000 1.0000000000000 3 2 2 4 1 23.4651259570 0.0265363801150 6.33325938320 0.1379645396300 2.07664899460 0.3531264422800 0.69027361954 0.4864712416600 3 2 2 1 1 0.18915399000 1.0000000000000 4 3 3 1 1 0.56200000000 1.0000000000000 # V pob-DZVP-rev2 11 1 0 0 6 1 47160.376060 0.0014498688908 7081.4110871 0.0111064352510 1611.1621223 0.0550054235850 454.72940551 0.1906025259100 147.71321208 0.3843502295700 50.699538950 0.2909554679200 2 0 0 3 1 98.262492669 -0.1094233785600 11.294293099 0.6453949039900 4.5853360105 0.4711788077700 3 0 0 3 1 7.6359689588 -0.2045494905400 1.2539836689 0.5259485276400 0.5327193539 0.2556058274800 4 0 0 1 1 0.4384774900 1.0000000000000 4 0 0 1 1 0.1969337700 1.0000000000000 2 1 1 5 1 580.55044988 0.0097315110917 136.52341127 0.0715312411370 42.983958820 0.2719768841400 15.282798763 0.5261898889300 5.6202495154 0.3445253349800 3 1 1 3 1 2.7485386415 0.3404039649600 1.0618550073 0.5798399612000 0.4023551865 0.2391164308300 3 1 1 1 1 0.2914552600 1.0000000000000 3 2 2 4 1 27.358434017 0.0266419270500 7.4540604253 0.1399531172600 2.4633917847 0.3575106663900 0.8248092528 0.4848835414800 3 2 2 1 1 0.1669591800 1.0000000000000 4 3 3 1 1 0.5310000000 1.0000000000000 # Cr pob-DZVP-rev2 11 1 0 0 6 1 51528.0863490 0.0014405823106 7737.21034870 0.0110362022870 1760.37484700 0.0546766518060 496.877065440 0.1896503810300 161.465205980 0.3829541285000 55.4663522680 0.2909005066800 2 0 0 3 1 107.547329990 -0.1093228110000 12.4086718970 0.6447259947100 5.04236288260 0.4626271256000 3 0 0 3 1 8.54616401650 -0.2271101328600 1.39004412210 0.7330152759100 0.56066602876 0.4422556543300 4 0 0 1 1 0.48497949000 1.0000000000000 4 0 0 1 1 0.14539019000 1.0000000000000 2 1 1 5 1 640.485360960 0.0096126715203 150.697111940 0.0708898346550 47.5037552960 0.2706525899000 16.9341201650 0.5243734341400 6.24096805900 0.3410799471400 3 1 1 3 1 3.08854632060 0.3397398690300 1.17910477690 0.5727206292700 0.43369774432 0.2458272820600 3 1 1 1 1 0.33254991000 1.0000000000000 3 2 2 4 1 27.5594794260 0.0306124880440 7.46870203270 0.1559327094400 2.43459035740 0.3698442127600 0.78244754808 0.4707111807700 3 2 2 1 1 0.21679761000 1.0000000000000 4 3 3 1 1 1.14700000000 1.0000000000000 # Mn pob-DZVP-rev2 11 1 0 0 6 1 56137.0090370 0.0014321304702 8429.20639430 0.0109725091620 1917.82772330 0.0543824687120 541.362301980 0.1888433512900 176.000691420 0.3819802505400 60.5004770100 0.2915677259600 2 0 0 3 1 117.172828820 -0.1093366132800 13.5969733680 0.6430503943100 5.54839963410 0.4584897058400 3 0 0 3 1 9.46628535300 -0.2253897725900 1.55950060700 0.7230775865700 0.65230205868 0.4530072153600 4 0 0 1 1 0.32978445000 1.0000000000000 4 0 0 1 1 0.14042718000 1.0000000000000 2 1 1 5 1 706.004975350 0.0095055518167 166.197288200 0.0703562711420 52.4520619060 0.2700555698200 18.7469328620 0.5257434460200 6.92829916220 0.3425403322300 3 1 1 3 1 3.47722049380 0.3399407373600 1.34069064490 0.5720383625400 0.50498803038 0.2384760583100 3 1 1 1 1 0.21289599000 1.0000000000000 3 2 2 4 1 35.4232649350 0.0269853041110 9.78142214510 0.1438345864800 3.26734887670 0.3641895837700 1.10264721890 0.4815267066100 3 2 2 1 1 0.32317618000 1.0000000000000 4 3 3 1 1 1.12600000000 1.0000000000000 # Fe pob-DZVP-rev2 11 1 0 0 6 1 60923.640643 0.0014302254466 9147.8893982 0.0109587900380 2081.3505927 0.0543325542480 587.55977067 0.1888499500900 191.09043990 0.3825306994600 65.732730112 0.2930833598400 2 0 0 3 1 127.25891928 -0.1096456492500 14.830913010 0.6438763133200 6.0653307408 0.4547234732300 3 0 0 3 1 10.449943710 -0.2253963995200 1.7245228003 0.7216439815600 0.7177217733 0.4498549292200 4 0 0 1 1 0.5185142600 1.0000000000000 4 0 0 1 1 0.1411818500 1.0000000000000 2 1 1 5 1 773.43750995 0.0094325735144 182.15149714 0.0700296205750 57.547272758 0.2699365199600 20.614988935 0.5270001104700 7.6348557890 0.3428414802800 3 1 1 3 1 3.8719327990 0.3397440298800 1.4924724132 0.5684259400500 0.5606128496 0.2364936583900 3 1 1 1 1 0.4057599100 1.0000000000000 3 2 2 4 1 38.968133419 0.0278796643820 10.800067078 0.1485831998200 3.6136457999 0.3690547949600 1.2129967888 0.4774510088300 3 2 2 1 1 0.3292804600 1.0000000000000 4 3 3 1 1 1.5980000000 1.0000000000000 # Co pob-DZVP-rev2 11 1 0 0 6 1 65902.208257 0.0014284614936 9895.3896027 0.0109460727830 2251.4305789 0.0542859538900 635.61097084 0.1888517907900 206.78820681 0.3830163499400 71.179242971 0.2944355126600 2 0 0 3 1 137.77268040 -0.1099022173600 16.118079243 0.6445553739500 6.6030327710 0.4511678792400 3 0 0 3 1 11.479915788 -0.2259384691000 1.8956426324 0.7223140900800 0.7846623207 0.4490381229600 4 0 0 1 1 0.4348075800 1.0000000000000 4 0 0 1 1 0.2101019300 1.0000000000000 2 1 1 5 1 843.64358575 0.0093866097254 198.76386994 0.0698802087160 62.854963098 0.2703707034500 22.562842280 0.5290478688000 8.3713209127 0.3435702957900 3 1 1 3 1 4.2858719800 0.3402799903600 1.6508041817 0.5669339238400 0.6183423110 0.2361797978300 3 1 1 1 1 0.1630982500 1.0000000000000 3 2 2 4 1 42.927867612 0.0284877883650 11.942533053 0.1520695128300 4.0046495664 0.3731091399900 1.3413193804 0.4754983767600 3 2 2 1 1 0.2886814600 1.0000000000000 4 3 3 1 1 1.9030000000 1.0000000000000 # Ni pob-DZVP-rev2 11 1 0 0 6 1 71074.803211 0.001426038673 10672.020941 0.010928236994 2428.1389007 0.054212626938 685.53595148 0.188747689020 223.10072863 0.383246169850 76.842014042 0.295506371440 2 0 0 3 1 148.71122016 -0.110144430590 17.459154987 0.645214269880 7.1625280665 0.447978381030 3 0 0 3 1 12.556137125 -0.226454032240 2.0735740488 0.723209592860 0.8538264060 0.448680264760 4 0 0 1 1 0.4174245700 1.000000000000 4 0 0 1 1 0.1404726200 1.000000000000 2 1 1 5 1 916.73608662 0.009343963561 216.06139913 0.069737374902 68.383914817 0.270734950120 24.593843952 0.530783015490 9.1392960204 0.344102294380 3 1 1 3 1 4.7193371746 0.340760820160 1.8161849234 0.565801696110 0.6784075072 0.236167173610 3 1 1 1 1 0.4119464100 1.000000000000 3 2 2 4 1 47.093832108 0.028982316948 13.146463975 0.154949959500 4.4170548925 0.376331151110 1.4771565078 0.473650960140 3 2 2 1 1 0.4238000700 1.000000000000 4 3 3 1 1 2.1740000000 1.000000000000 # Cu pob-DZVP-rev2 11 1 0 0 6 1 76381.348056 0.0014336079896 11468.777499 0.0109867498650 2609.4246495 0.0545136524650 736.75033098 0.1899012825800 239.82419958 0.3858195921100 82.656829252 0.2979060749800 2 0 0 3 1 160.13544196 -0.1114677856700 18.834177695 0.6534930103100 7.7176595741 0.4477053442100 3 0 0 3 1 13.710846717 -0.2287091112200 2.2349895670 0.7346442303100 0.8781836006 0.4327307087400 4 0 0 1 1 0.7389003700 1.0000000000000 4 0 0 1 1 0.1720064700 1.0000000000000 2 1 1 5 1 991.24075782 0.0093878498798 233.69376116 0.0702082824580 74.020930927 0.2732352222000 26.664967447 0.5358079272800 9.9192087478 0.3457579490600 3 1 1 3 1 5.1519553926 0.3422910808300 1.9638205828 0.5645659248400 0.7156009704 0.2407858431800 3 1 1 1 1 0.3579068100 1.0000000000000 3 2 2 4 1 47.335049590 0.0323755477580 13.161666077 0.1681021868400 4.3693777244 0.3847770798200 1.4132925109 0.4614788017800 3 2 2 1 1 0.3231420000 1.0000000000000 4 3 3 1 1 2.2330000000 1.0000000000000 # Zn pob-DZVP-rev2 11 1 0 0 6 1 82000.711629 0.001421076400 12312.471777 0.010891499487 2801.3944193 0.054057188059 790.99424302 0.188474639040 257.56551079 0.383465493460 88.814933400 0.297237941970 2 0 0 3 1 171.86353716 -0.110518495230 20.302534785 0.646077169840 8.3464123068 0.442201173220 3 0 0 3 1 14.847536940 -0.227053092780 2.4495029507 0.724332179350 0.9984582182 0.448364955920 4 0 0 1 1 0.4816363300 1.000000000000 4 0 0 1 1 0.1957354600 1.000000000000 2 1 1 5 1 1071.5185372 0.009276779724 252.69712152 0.069541149430 80.100829126 0.271567725640 28.903393172 0.534013555730 10.768899879 0.345013234460 3 1 1 3 1 5.6446212530 0.341296001640 2.1678291347 0.563905219730 0.8054089834 0.236761097350 3 1 1 1 1 0.2717229500 1.000000000000 3 2 2 4 1 56.088939191 0.029588869140 15.751908917 0.158725714040 5.3115812367 0.379762291590 1.7737904917 0.468989591720 3 2 2 1 1 0.5008942200 1.000000000000 4 3 3 1 1 2.6140000000 1.000000000000 # Ga pob-DZVP-rev2 12 1 0 0 6 1 87842.126296 0.0014271588798 13189.496402 0.0109388940970 3000.9482141 0.0543082001270 847.38425966 0.1895105598300 276.00980642 0.3861518591800 95.216672071 0.3005108271900 2 0 0 3 1 184.00703968 -0.1112446196300 21.827051433 0.6483132291800 9.0026963761 0.4435838359400 3 0 0 3 1 16.033176938 -0.2301429955500 2.6707724878 0.7294686151600 1.1252834170 0.4621497695100 4 0 0 1 1 0.9338577400 1.0000000000000 4 0 0 1 1 0.1574498300 1.0000000000000 2 1 1 5 1 1167.2665844 0.0090974021307 275.38062789 0.0684562733430 87.375073070 0.2692229388800 31.597254670 0.5350789788200 11.824122798 0.3527906276000 3 1 1 3 1 6.2881845133 0.3393824453000 2.5199853240 0.5687194760800 1.0169726306 0.2771769493900 4 1 1 1 1 0.3650037800 1.0000000000000 4 1 1 1 1 0.1507841800 1.0000000000000 3 2 2 4 1 65.354237674 0.0273701463820 18.504656747 0.1509946397600 6.3179620632 0.3748532854500 2.1641389426 0.4751060685100 3 2 2 1 1 0.6662863400 1.0000000000000 3 2 2 1 1 0.1526260800 1.0000000000000 # Ge pob-DZVP-rev2 12 1 0 0 6 1 93889.836642 0.0014233976060 14097.497528 0.0109107956540 3207.5477309 0.0541837059430 905.76727269 0.1892282034900 295.11014693 0.3861284700100 101.84713141 0.3016405073600 2 0 0 3 1 196.56719662 -0.1111877094000 23.405292522 0.6461600736900 9.6839116702 0.4418890456800 3 0 0 3 1 17.269736544 -0.2302742137500 2.8964622160 0.7301716939800 1.2553621412 0.4619722225500 4 0 0 1 1 1.1396354400 1.0000000000000 4 0 0 1 1 0.2182833100 1.0000000000000 2 1 1 5 1 1259.2085995 0.0090115464252 297.15626382 0.0679868416890 94.353387522 0.2685385648800 34.176329677 0.5365964921900 12.816139615 0.3563351496100 3 1 1 3 1 6.8471029784 0.3390069311900 2.7717363939 0.5680936526400 1.1458418175 0.2724653988400 3 1 1 1 1 0.3917114300 1.0000000000000 4 1 1 1 1 0.1400040000 1.0000000000000 3 2 2 4 1 74.782168177 0.0257558602050 21.310849759 0.1453681613200 7.3464792363 0.3713420985900 2.5656271395 0.4800299843600 3 2 2 1 1 0.9421431900 1.0000000000000 3 2 2 1 1 0.2637066200 1.0000000000000 # As pob-DZVP-rev2 12 1 0 0 6 1 100146.52554 0.0014258349617 15036.861711 0.0109301769630 3421.2902833 0.0542941746100 966.16965717 0.1897607815300 314.87394026 0.3877519545300 108.70823790 0.3040281204000 2 0 0 3 1 209.54238950 -0.1116209420400 25.038221139 0.6469760776200 10.390964343 0.4422360867300 3 0 0 3 1 18.555090093 -0.2299419056900 3.1281217449 0.7331910761300 1.3884885073 0.4553365394300 4 0 0 1 1 0.4181824500 1.0000000000000 4 0 0 1 1 0.1550131000 1.0000000000000 2 1 1 5 1 1355.6443507 0.0089182507898 319.99929270 0.0674547507170 101.67734092 0.2675977211000 36.886323845 0.5377684452000 13.861115909 0.3599257024400 3 1 1 3 1 7.4260666912 0.3403684963700 3.0316247187 0.5703014933400 1.2783078340 0.2660617023800 4 1 1 1 1 0.5541281300 1.0000000000000 4 1 1 1 1 0.1782049800 1.0000000000000 3 2 2 4 1 84.445514539 0.0245184027240 24.190416102 0.1410745467700 8.4045015119 0.3687522891500 2.9808970748 0.4840956136200 3 2 2 1 1 0.9609040000 1.0000000000000 3 2 2 1 1 0.1643010400 1.0000000000000 # Se pob-DZVP-rev2 12 1 0 0 6 1 106612.20027 0.0014274889113 16007.604701 0.0109435251140 3642.1699707 0.0543741715960 1028.5912993 0.1901809294700 335.30298888 0.3891302169600 115.80129154 0.3062020708800 2 0 0 3 1 222.93325020 -0.1119880800900 26.726257934 0.6475212420700 11.124501923 0.4424197665100 3 0 0 3 1 19.888520061 -0.2285722776200 3.3668473803 0.7359135995100 1.5249277839 0.4433019957700 4 0 0 1 1 0.5304965700 1.0000000000000 4 0 0 1 1 0.2012996100 1.0000000000000 2 1 1 5 1 1455.9068120 0.0088203597043 343.75101831 0.0668758519670 109.29554964 0.2664057808000 39.707711022 0.5383492842200 14.950185232 0.3630328199300 3 1 1 3 1 8.0208962094 0.3415380702500 3.2934649756 0.5725790658300 1.4058602438 0.2554981322200 4 1 1 1 1 0.5015097700 1.0000000000000 4 1 1 1 1 0.1509689200 1.0000000000000 3 2 2 4 1 94.494024044 0.0234901010980 27.188185260 0.1374773576700 9.5091567352 0.3664992912400 3.4170516853 0.4875098988400 3 2 2 1 1 1.0106184400 1.0000000000000 3 2 2 1 1 0.1503429700 1.0000000000000 # Br pob-DZVP-rev2 12 1 0 0 6 1 113286.38776 0.0014283037779 17009.626303 0.0109504174960 3870.1842567 0.0544210066040 1093.0357227 0.1904790769500 356.39721797 0.3902464273700 123.12539643 0.3081443251400 2 0 0 3 1 236.74084007 -0.1122806567100 28.468661070 0.6477596231200 11.883443722 0.4423557598600 3 0 0 3 1 21.269633312 -0.2264257632300 3.6129226841 0.7382371200800 1.6626648969 0.4268386869400 4 0 0 1 1 0.5091510600 1.0000000000000 4 0 0 1 1 0.2448482800 1.0000000000000 2 1 1 5 1 1560.2801881 0.0087166669072 368.47859205 0.0662436374200 117.22978849 0.2649561038500 42.648909248 0.5383916058700 16.087225096 0.3657938788800 3 1 1 3 1 8.6352810058 0.3424878736600 3.5613665502 0.5750067821300 1.5292626609 0.2433039417200 4 1 1 1 1 0.5560447400 1.0000000000000 4 1 1 1 1 0.1564046700 1.0000000000000 3 2 2 4 1 104.85518642 0.0226501475810 30.281143688 0.1345548323000 10.651394267 0.3647445453700 3.8699456233 0.4904458705600 3 2 2 1 1 1.2561204000 1.0000000000000 3 2 2 1 1 0.2125147300 1.0000000000000 # pob-TZVP-rev2 # Elements References # -------- ---------- # H-Br: Vilela Oliveira, D., Laun, J., Peintinger, M. F., Bredow, T., # J. Comput. Chem. (2019), 40, 2364-2376. https://doi.org/10.1002/jcc.26013 # Rb-I: Laun, J., Bredow, T., J. Comput. Chem. (2022) 43, 839-846. https://doi.org/10.1002/jcc.26839 # Cs-Po: Laun, J., Bredow, T., J. Comput. Chem. (2021), 42, 1064-1072. https://doi.org/10.1002/jcc.26521 # For Rb-Po use the ECP from ECP_POTENTIALS_pob-TZVP-rev2 H pob-TZVP-rev2 4 1 0 0 3 1 34.061341000 0.00602519780 5.1235746000 0.04502109400 1.1646626000 0.20189726000 1 0 0 1 1 0.5157455100 1.00000000000 1 0 0 1 1 0.1795111000 1.00000000000 2 1 1 1 1 0.5000000000 1.00000000000 # Li pob-TZVP-rev2 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 0.1200746200 1.00000000000000 2 1 1 1 1 0.1320350000 1.00000000000000 # Be pob-TZVP-rev2 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 0.3017450800 1.00000000000000 2 0 0 1 1 0.1411145200 1.00000000000000 2 1 1 1 1 0.6526215700 1.00000000000000 # B pob-TZVP-rev2 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 0.20659351000 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 0.20928858000 1.00000000000000 3 2 2 1 1 0.75005942000 1.00000000000000 # C pob-TZVP-rev2 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 0.1973545000 1.00000000000000 3 2 2 1 1 0.5791584200 1.00000000000000 # N pob-TZVP-rev2 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-rev2 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 0.4534621300 1.0000000000000 # F pob-TZVP-rev2 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 0.6922845200 1.00000000000000 2 1 1 1 1 0.1983553200 1.00000000000000 3 2 2 1 1 1.0631263500 1.00000000000000 # Na pob-TZVP-rev2 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 0.42460191000 1.00000000000000 3 0 0 1 1 0.12055549000 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 0.12067345000 1.00000000000000 3 2 2 1 1 0.30530000000 1.00000000000000 # Mg pob-TZVP-rev2 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 0.83471188300 1.00000000000000 3 0 0 1 1 0.14506887000 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 0.29355357000 1.00000000000000 # Al pob-TZVP-rev2 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 1.95000627000 1.01062661000000 0.96103395000 0.38071016000000 3 0 0 1 1 0.39881874000 1.00000000000000 3 0 0 1 1 0.14940937000 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-rev2 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 1.3106094922 0.63865786699000 3 0 0 1 1 0.5422443800 1.00000000000000 3 0 0 1 1 0.1460762500 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 0.4949286700 1.00000000000000 3 1 1 1 1 0.1346786100 1.00000000000000 3 2 2 1 1 0.3074090300 1.00000000000000 # P pob-TZVP-rev2 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 0.1202708300 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-rev2 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 0.4487335200 1.00000000000000 3 0 0 1 1 0.1553457200 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 0.4337928300 1.00000000000000 3 1 1 1 1 0.1305009100 1.00000000000000 3 2 2 1 1 0.4107010100 1.0000000000000 # Cl pob-TZVP-rev2 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 0.78964278000 1.00000000000000 3 1 1 1 1 0.21056105000 1.00000000000000 3 2 2 1 1 0.23728440000 1.00000000000000 # K pob-TZVP-rev2 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 0.12000178000 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 0.22518836000 1.00000000000000 # Ca pob-TZVP-rev2 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 1.34862621528 0.72625219172000 4 0 0 1 1 0.70710626000 1.00000000000000 4 0 0 1 1 0.30027232000 1.00000000000000 4 0 0 1 1 0.14014616000 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 0.15029529000 1.00000000000000 3 2 2 1 1 0.98864471000 1.00000000000000 # Sc pob-TZVP-rev2 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 1.02204508000 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 0.31567614000 1.00000000000000 3 2 2 1 1 0.13383645000 1.00000000000000 4 3 3 1 1 0.34500000000 1.00000000000000 # Ti pob-TZVP-rev2 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 0.94504592000 1.00000000000000 4 0 0 1 1 0.43463883000 1.00000000000000 4 0 0 1 1 0.13154627700 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 0.83304386000 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 0.33183757000 1.00000000000000 4 3 3 1 1 0.56200000000 1.00000000000000 # V pob-TZVP-rev2 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 1.1156891000 1.00000000000000 4 0 0 1 1 0.6157304500 1.00000000000000 4 0 0 1 1 0.1400025600 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 0.3953797600 1.00000000000000 3 1 1 1 1 0.1796191900 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 0.8590593700 1.00000000000000 3 2 2 1 1 0.3043837300 1.00000000000000 4 3 3 1 1 0.8310000000 1.00000000000000 # Cr pob-TZVP-rev2 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 0.1305787700 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 0.8288617700 1.00000000000000 3 2 2 1 1 0.3172623600 1.00000000000000 4 3 3 1 1 1.1470000000 1.00000000000000 # Mn pob-TZVP-rev2 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 1.3881832800 1.00000000000000 4 0 0 1 1 0.6599294200 1.00000000000000 4 0 0 1 1 0.1211885900 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-rev2 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 1.2565166800 1.00000000000000 4 0 0 1 1 0.57548354 1.00000000000000 4 0 0 1 1 0.1558918100 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 0.6336590800 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 1.1980000000 1.00000000000000 # Co pob-TZVP-rev2 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 1.6083233500 1.00000000000000 4 0 0 1 1 0.7955677300 1.00000000000000 4 0 0 1 1 0.1556673700 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 0.5018644100 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-rev2 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 1.8480296700 1.00000000000000 4 0 0 1 1 0.8773089010 1.00000000000000 4 0 0 1 1 0.1678735400 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-rev2 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 1.1152953200 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 1.1592938300 1.00000000000000 3 2 2 1 1 0.4355722500 1.00000000000000 4 3 3 1 1 2.2330000000 1.00000000000000 # Zn pob-TZVP-rev2 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 0.1516731100 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 0.3308920600 1.00000000000000 4 3 3 1 1 2.6140000000 1.00000000000000 # Ga pob-TZVP-rev2 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 3 0 0 1 1 1.1590064400 1.00000000000000 4 0 0 1 1 0.5763081300 1.00000000000000 4 0 0 1 1 0.1933825700 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 0.1448217200 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 3 2 2 1 1 1.3915711500 1.00000000000000 3 2 2 1 1 0.6852028800 1.00000000000000 3 2 2 1 1 0.2830723400 1.00000000000000 # Ge pob-TZVP-rev2 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 1.4786569600 1.0000000000000 4 0 0 1 1 0.4368300500 1.0000000000000 4 0 0 1 1 0.1684150250 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 0.1518920500 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 3 2 2 1 1 1.5531065900 1.0000000000000 3 2 2 1 1 0.6401807200 1.0000000000000 3 2 2 1 1 0.2805796200 1.0000000000000 # As pob-TZVP-rev2 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 0.1470219000 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 3 2 2 1 1 1.8975050400 1.00000000000000 3 2 2 1 1 0.9487525200 1.00000000000000 3 2 2 1 1 0.4743762600 1.00000000000000 # Se pob-TZVP-rev2 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 0.5102537200 1.00000000000000 4 0 0 1 1 0.1500000000 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 1.0841832000 1.00000000000000 4 1 1 1 1 0.4996626900 1.00000000000000 4 1 1 1 1 0.1500000000 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 3 2 2 1 1 1.1031689800 1.00000000000000 3 2 2 1 1 0.4307032000 1.00000000000000 3 2 2 1 1 0.21535160000 1.00000000000000 # Br pob-TZVP-rev2 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 0.2454311300 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 3 2 2 1 1 1.3111406400 1.0000000000000 3 2 2 1 1 0.5296930700 1.0000000000000 3 2 2 1 1 0.2543006900 1.0000000000000 # Rb pob-TZVP-rev2 pob-TZVP-rev2-q9 8 1 0 0 2 1 7.47446180400 0.269978663630 6.72961805940 -0.426292518140 2 0 0 1 1 1.91033355000 1.000000000000 2 0 0 1 1 0.46047766000 1.000000000000 2 0 0 1 1 0.12311440000 1.000000000000 2 1 1 4 1 5.67206431940 0.048114224135 3.33201839560 -0.184851314260 0.80150054910 0.328118649540 0.36302220227 0.486731654110 2 1 1 1 1 0.26042034000 1.000000000000 2 1 1 1 1 0.13898589000 1.000000000000 3 2 2 1 1 0.15913676000 1.000000000000 # Sr pob-TZVP-rev2 pob-TZVP-rev2-q10 8 1 0 0 2 1 10.0000000000 -0.185305502620 8.50000000000 0.339703553760 2 0 0 1 1 2.84443739000 1.000000000000 2 0 0 1 1 0.42600116000 1.000000000000 2 0 0 1 1 0.12156848000 1.000000000000 2 1 1 4 1 7.58830778690 0.033731690287 3.67313073920 -0.205231850050 0.90496618455 0.492099726650 0.43310256408 0.621052965120 2 1 1 1 1 0.30715943000 1.000000000000 2 1 1 1 1 0.16229703000 1.000000000000 3 2 2 1 1 0.37841885000 1.000000000000 # Y pob-TZVP-rev2 pob-TZVP-rev2-q11 11 1 0 0 2 1 10.0000000000 -0.174876867960 8.50000000000 0.341523450840 1 0 0 1 1 3.36996640000 1.000000000000 1 0 0 1 1 0.67918260000 1.000000000000 1 0 0 1 1 0.30191780000 1.000000000000 2 1 1 4 1 8.05540936160 0.036410978939 4.01634587510 -0.208725725470 1.02329154040 0.489569293350 0.49843561636 0.606119438330 2 1 1 1 1 0.35648910000 1.000000000000 2 1 1 1 1 0.19193110000 1.000000000000 3 2 2 3 1 3.90308330600 -0.009820979262 1.13632343020 0.191836296640 0.45617043877 0.405977885390 3 2 2 1 1 0.32917530000 1.000000000000 3 2 2 1 1 0.13006830000 1.000000000000 4 3 3 1 1 0.65147450000 1.000000000000 # Zr pob-TZVP-rev2 pob-TZVP-rev2-q12 11 1 0 0 2 1 11.0000000000 -0.190755952570 9.50000000000 0.338955887540 2 0 0 1 1 3.91891211000 1.000000000000 2 0 0 1 1 1.48625300000 1.000000000000 2 0 0 1 1 0.581428600000 1.000000000000 2 1 1 4 1 8.60663055430 0.040404260236 4.44009799580 -0.211877452010 1.12810269460 0.491642668910 0.54346076310 0.573033706580 2 1 1 1 1 0.49792620000 1.000000000000 2 1 1 1 1 0.16451000000 1.000000000000 3 2 2 3 1 4.55679577950 -0.009619056902 1.29049397970 0.205699901550 0.51646987222 0.418313818510 3 2 2 1 1 0.38034710000 1.000000000000 3 2 2 1 1 0.16106300000 1.000000000000 4 3 3 1 1 0.34548200000 1.000000000000 # Nb pob-TZVP-rev2 pob-TZVP-rev2-q13 11 1 0 0 2 1 12.0000000000 -0.202195075300 10.5000000000 0.336401059390 2 0 0 1 1 3.97281720000 1.000000000000 2 0 0 1 1 0.78973709000 1.000000000000 2 0 0 1 1 0.32754617000 1.000000000000 2 1 1 4 1 9.20562856460 0.043347689874 4.86796321250 -0.213024792330 1.24421557920 0.481021271360 0.60390590312 0.539178589600 2 1 1 1 1 1.05781677000 1.000000000000 2 1 1 1 1 0.27033618000 1.000000000000 3 2 2 3 1 4.61709758670 -0.013574476955 1.56634384800 0.203743104960 0.66952425826 0.429974531050 3 2 2 1 1 0.43085068000 1.000000000000 3 2 2 1 1 0.21829131000 1.000000000000 4 3 3 1 1 0.52270000000 1.000000000000 # Mo pob-TZVP-rev2 pob-TZVP-rev2-q14 11 1 0 0 2 1 14.0000000000 -0.224900434060 12.5000000000 0.331512485550 2 0 0 1 1 4.25053415000 1.000000000000 2 0 0 1 1 0.65151308000 1.000000000000 2 0 0 1 1 0.18122290000 1.000000000000 2 1 1 4 1 8.89311179150 0.069994449475 5.46891122700 -0.235471418830 1.35484730070 0.463154600070 0.65494867461 0.488201847100 2 1 1 1 1 0.46348506000 1.000000000000 2 1 1 1 1 0.24987406000 1.000000000000 3 2 2 3 1 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 3 2 2 1 1 0.56023361000 1.000000000000 3 2 2 1 1 0.20486424000 1.000000000000 4 3 3 1 1 0.55911598000 1.000000000000 # Ru pob-TZVP-rev2 pob-TZVP-rev2-q16 11 1 0 0 2 1 16.0000000000 -0.206340029190 13.9105816940 0.335504377250 2 0 0 1 1 4.99907995000 1.000000000000 2 0 0 1 1 0.80110331000 1.000000000000 2 0 0 1 1 0.12159163000 1.000000000000 2 1 1 4 1 11.1872086710 0.053225073263 6.24776887340 -0.227316620500 1.62794728590 0.478694860560 0.79326493538 0.502133115670 2 1 1 1 1 0.45221559000 1.000000000000 2 1 1 1 1 0.19888221000 1.000000000000 3 2 2 3 1 5.73418466190 -0.035266111560 2.24836862940 0.218025022220 0.98376978359 0.447095650130 3 2 2 1 1 0.39654230000 1.000000000000 3 2 2 1 1 0.20001560000 1.000000000000 4 3 3 1 1 0.67553182000 1.000000000000 # Rh pob-TZVP-rev2 pob-TZVP-rev2-q17 11 1 0 0 2 1 17.0000000000 -0.166908031390 13.9105816940 0.342350016520 2 0 0 1 1 5.53521752000 1.000000000000 2 0 0 1 1 0.96962135000 1.000000000000 2 0 0 1 1 0.15055984000 1.000000000000 2 1 1 4 1 11.7671036310 0.059494859388 6.74851330830 -0.237358534770 1.75026798340 0.490193343030 0.84321166133 0.506239337510 2 1 1 1 1 0.90997935000 1.000000000000 2 1 1 1 1 0.43661647000 1.000000000000 3 2 2 4 1 19.8578301360 0.006696077819 10.0613781390 -0.021981738213 2.26195464770 0.379187062360 0.97098845035 0.672899765920 3 2 2 1 1 0.39040439000 1.000000000000 3 2 2 1 1 0.20178380000 1.000000000000 4 3 3 1 1 0.60333196000 1.000000000000 # Pd pob-TZVP-rev2 pob-TZVP-rev2-q18 11 1 0 0 2 1 18.000000000 -0.166053885980 14.662134308 0.348999550550 2 0 0 1 1 5.4319418700 1.000000000000 2 0 0 1 1 1.2147866500 1.000000000000 2 0 0 1 1 0.1458883100 1.000000000000 2 1 1 4 1 12.552899300 0.061728998206 7.2444496380 -0.241786267530 1.8905941078 0.494532009150 0.9073716876 0.504543626260 2 1 1 1 1 0.6800411300 1.000000000000 2 1 1 1 1 0.3528875400 1.000000000000 3 2 2 4 1 22.357457575 0.003955947955 10.682526382 -0.014039011601 2.4858232550 0.242194767760 1.0735333903 0.425802832810 3 2 2 1 1 0.4174517400 1.000000000000 3 2 2 1 1 0.2000108200 1.000000000000 4 3 3 1 1 0.4031589900 1.000000000000 # Ag pob-TZVP-rev2 pob-TZVP-rev2-q19 11 1 0 0 2 1 19.0000000000 -0.166001041410 15.4281999330 0.356650959180 2 0 0 1 1 6.51041165000 1.000000000000 2 0 0 1 1 1.15010024000 1.000000000000 2 0 0 1 1 0.15069126000 1.000000000000 2 1 1 4 1 13.1881801800 0.066928737147 7.79527891380 -0.247352354090 2.03515719120 0.491542802160 0.98093914842 0.497416090060 2 1 1 1 1 0.38690507000 1.000000000000 2 1 1 1 1 0.12043653000 1.000000000000 3 2 2 4 1 25.7843973510 0.003564506308 11.3966367550 -0.012984262784 2.73455813610 0.241088265480 1.18735836050 0.424123307440 3 2 2 1 1 0.41210766000 1.000000000000 3 2 2 1 1 0.19662803000 1.000000000000 4 3 3 1 1 0.46700165000 1.000000000000 # Cd pob-TZVP-rev2 pob-TZVP-rev2-q20 11 1 0 0 2 1 20.000000000 -0.174011969270 16.309051661 0.371372771940 2 0 0 1 1 6.8390301300 1.000000000000 2 0 0 1 1 1.2775680000 1.000000000000 2 0 0 1 1 0.1414597900 1.000000000000 2 1 1 4 1 14.000681404 0.069333062793 8.3094019872 -0.254201036810 2.2020058122 0.492009803680 1.0779246137 0.497021181310 2 1 1 1 1 0.4868044300 1.000000000000 2 1 1 1 1 0.1392537500 1.000000000000 3 2 2 4 1 30.380789793 0.003254512384 11.474551578 -0.014212074843 3.0507394903 0.249617564360 1.3622028524 0.449056351760 3 2 2 1 1 0.5382728300 1.000000000000 3 2 2 1 1 0.2030809300 1.000000000000 4 3 3 1 1 0.7676352500 1.000000000000 # In pob-TZVP-rev2 pob-TZVP-rev2-q21 12 1 0 0 4 1 847.79276774 0.00012432052471 72.041054824 0.00236003676070 41.061316522 -0.00855882994530 12.407609713 0.62952032489000 2 0 0 2 1 11.640316941 1.55434292000000 6.3695642727 0.67492488361000 2 0 0 2 1 2.3993232000 0.81602366100000 1.0042563000 0.68397633900000 2 0 0 1 1 0.1493536000 1.00000000000000 2 1 1 3 1 268.28136685 0.00011542193636 14.781553782 0.07777983029200 8.8041476194 -0.28332389472000 3 1 1 3 1 2.3717277227 0.47896111744000 1.1927065422 0.48293819961000 0.5835281204 0.16843883728000 3 1 1 1 1 0.3123694000 1.00000000000000 3 1 1 1 1 0.1207702000 1.00000000000000 3 2 2 6 1 94.282575063 0.00043652729696 19.716431102 0.63918753088000 19.600106824 -0.64663115577000 3.5643186737 0.21187579614000 1.7017801400 0.42129321741000 0.7645661553 0.38418127707000 3 2 2 1 1 0.5776793000 1.00000000000000 3 2 2 1 1 0.2839258000 1.00000000000000 3 2 2 1 1 0.1521716000 1.00000000000000 # Sn pob-TZVP-rev2 pob-TZVP-rev2-q22 12 1 0 0 4 1 1577.0715931 0.000170427677 235.26601078 0.000814670573 38.206330645 -0.003905790429 13.097031765 0.532459223430 2 0 0 2 1 11.681492759 1.543528727500 5.9647604361 0.764215100410 2 0 0 2 1 1.5864660300 0.648270000000 0.7151408100 0.325330000000 2 0 0 1 1 0.1451275400 1.000000000000 2 1 1 3 1 221.55767496 0.000311251780 21.084021433 0.031108097016 8.7600138521 -0.275715609180 3 1 1 3 1 2.5912909722 0.459123286660 1.3426801157 0.496828672170 0.6773273582 0.189623778210 3 1 1 1 1 0.4186376200 1.000000000000 3 1 1 1 1 0.1482663100 1.000000000000 3 2 2 6 1 108.33210154 0.000465618533 23.703936630 0.054063163067 22.339843906 -0.058928768877 4.0874834028 0.195885008960 1.9737354146 0.423017991850 0.9015825769 0.392527161760 3 2 2 1 1 0.6296582000 1.000000000000 3 2 2 1 1 0.3185426800 1.000000000000 3 2 2 1 1 0.1611010800 1.000000000000 # Sb pob-TZVP-rev2 pob-TZVP-rev2-q23 12 1 0 0 4 1 1612.41999330 0.000285403808 238.844520970 0.001339377875 23.9981188090 -0.049388154574 15.1931242130 0.433922272540 2 0 0 2 1 11.7364097330 0.921255199650 6.52597747940 0.792352802260 2 0 0 2 1 1.83896167000 0.662490890000 0.78348739000 0.337509120000 2 0 0 1 1 0.18345132000 1.000000000000 2 1 1 3 1 215.683933540 0.000260518232 16.3744790880 0.073728000195 9.72162833450 -0.272300281280 3 1 1 3 1 2.79826431540 0.464726923740 1.47110450330 0.503642420750 0.75165385301 0.187066662940 3 1 1 1 1 0.37211239000 1.000000000000 3 1 1 1 1 0.12000672000 1.000000000000 3 2 2 6 1 115.903122530 0.000531409151 30.4742337200 0.005941113917 18.2284182390 -0.010563706947 4.32914566460 0.203481773410 2.12948184960 0.427483789280 0.99682636692 0.385395608090 3 2 2 1 1 0.56589790000 1.000000000000 3 2 2 1 1 0.31224235000 1.000000000000 3 2 2 1 1 0.12000012000 1.000000000000 # Te pob-TZVP-rev2 pob-TZVP-rev2-q24 12 1 0 0 5 1 6213.20016500 0.000173920733 920.896400170 0.001193358984 199.280427080 0.003625655678 24.7742330980 -0.059791033012 14.8381991690 0.959432032630 2 0 0 2 1 12.2787619540 0.759424299360 6.38078455320 0.353316895420 2 0 0 2 1 2.22117377000 0.599267000000 1.07760434000 0.231420000000 2 0 0 1 1 0.18518007000 1.000000000000 2 1 1 3 1 204.294008520 0.000406054068 18.2087593580 0.060255451613 9.92110243020 -0.274916712770 3 1 1 3 1 3.14415286850 0.431548499740 1.72208840310 0.554030791100 0.89098945714 0.240873112270 3 1 1 1 1 0.50599144000 1.000000000000 3 1 1 1 1 0.15135485000 1.000000000000 3 2 2 6 1 121.510552490 0.000634906290 32.9687943960 0.006181193632 19.2498624510 -0.008892982522 4.71984072540 0.201598847640 2.34280614160 0.429760490130 1.11353794120 0.382471267510 3 2 2 1 1 0.91220583000 1.000000000000 3 2 2 1 1 0.44722408000 1.000000000000 3 2 2 1 1 0.18628260000 1.000000000000 # I pob-TZVP-rev2 pob-TZVP-rev2-q25 12 1 0 0 5 1 5899.5791533 0.000241882693 898.54238765 0.001547404174 200.37237912 0.004283668446 31.418053840 -0.039417936275 15.645987838 0.960866919920 2 0 0 2 1 11.815741857 0.759615240910 6.4614458287 0.424955018350 2 0 0 2 1 2.2210057600 0.701255197000 1.0420511800 0.298744803000 2 0 0 1 1 0.2321271300 1.000000000000 2 1 1 3 1 197.30030547 0.000739512269 20.061411349 0.066168450008 9.7631460485 -0.285546623480 3 1 1 4 1 12.984316904 -0.049096186164 3.6199503008 0.389144324820 2.0232273090 0.656108172620 1.0367490559 0.318035516470 3 1 1 1 1 0.3995601300 1.000000000000 3 1 1 1 1 0.1221941700 1.000000000000 3 2 2 6 1 119.12671745 0.000825960396 33.404240134 0.006837767577 17.805918203 -0.010308158997 4.8990510353 0.226704576580 2.4516753106 0.441801139370 1.1820693432 0.367754722250 3 2 2 1 1 1.0035336200 1.000000000000 3 2 2 1 1 0.5277932300 1.000000000000 3 2 2 1 1 0.2009869100 1.000000000000 # Cs pob-TZVP-rev2 pob-TZVP-rev2-q9 8 1 0 0 3 1 5.877811344300 0.128599949830 4.363153828600 -0.346325697250 1.804847515500 0.699306370510 2 0 0 1 1 0.666409630000 1.000000000000 2 0 0 1 1 0.300557260000 1.000000000000 2 0 0 1 1 0.150401350000 1.000000000000 2 1 1 4 1 4.275185615400 0.045723074174 1.965666336000 -0.250199619760 0.476891952120 0.556608500660 0.215297495880 0.582185534060 2 1 1 1 1 0.301612360000 1.000000000000 2 1 1 1 1 0.150000770000 1.000000000000 3 2 2 1 1 0.159720620000 1.000000000000 # Ba pob-TZVP-rev2 pob-TZVP-rev2-q10 8 1 0 0 2 1 6.000000000000 -0.565871748380 4.982208222600 0.975147685350 2 0 0 1 1 1.955486070000 1.000000000000 2 0 0 1 1 0.402650690000 1.000000000000 2 0 0 1 1 0.150342160000 1.000000000000 2 1 1 4 1 5.500000000000 -0.445863129980 4.901793833600 0.677554798130 2.614268506200 -0.460105549540 0.479033949830 0.687496080210 2 1 1 1 1 0.368107090000 1.000000000000 2 1 1 1 1 0.160866000000 1.000000000000 3 2 2 1 1 0.261872980000 1.000000000000 # Hf pob-TZVP-rev2 pob-TZVP-rev2-q12 11 1 0 0 4 1 24.0000000000 0.193694486440 16.0000000000 -3.506463078200 14.4000000000 4.308258100000 10.3045046670 -0.910458097420 2 0 0 1 1 3.44828252000 1.000000000000 2 0 0 1 1 0.96247078000 1.000000000000 2 0 0 1 1 0.39628742000 1.000000000000 2 1 1 4 1 17.0000000000 -0.030316491880 11.7380720970 0.101392796860 4.92039671610 -0.282279246570 1.12517261380 0.520320085010 2 1 1 1 1 0.61894120000 1.000000000000 2 1 1 1 1 0.38553583000 1.000000000000 3 2 2 3 1 3.98206232290 -0.042446023944 1.30779877720 0.184092325640 0.53272310298 0.414844235160 3 2 2 1 1 1.13258482000 1.000000000000 3 2 2 1 1 0.18168857000 1.000000000000 4 3 3 1 1 0.31547000000 1.000000000000 # Ta pob-TZVP-rev2 pob-TZVP-rev2-q13 11 1 0 0 4 1 24.4736509440 0.205903224880 18.7213725490 -0.746707955140 11.5000000000 3.407136389700 10.3500000000 -2.817548760900 2 0 0 1 1 3.54142726000 1.000000000000 2 0 0 1 1 1.04824462000 1.000000000000 2 0 0 1 1 0.42845553000 1.000000000000 2 1 1 4 1 17.0000000000 -0.032577305616 12.0081865360 0.103362873650 5.02787605830 -0.285265216960 1.19371241840 0.517901411550 2 1 1 1 1 0.61019100000 1.000000000000 2 1 1 1 1 0.25240065000 1.000000000000 3 2 2 3 1 3.97387962780 -0.052799310714 1.45288848130 0.185583194710 0.61042908544 0.429590716310 3 2 2 1 1 0.30647046000 1.000000000000 3 2 2 1 1 0.15529436000 1.000000000000 4 3 3 1 1 0.57386000000 1.000000000000 # W pob-TZVP-rev2 pob-TZVP-rev2-q14 11 1 0 0 3 1 30.0000000000 0.322464834100 27.0000000000 -0.466922572140 13.0780456840 0.426995637760 2 0 0 1 1 4.56489858000 1.000000000000 2 0 0 1 1 0.92909758000 1.000000000000 2 0 0 1 1 0.25943180000 1.000000000000 2 1 1 4 1 17.0000000000 -0.037817768433 12.4319734320 0.109056738450 5.15862176580 -0.293999550200 1.28014548120 0.515607266970 2 1 1 1 1 0.69177050000 1.000000000000 2 1 1 1 1 0.35872359000 1.000000000000 3 2 2 4 1 7.40647373150 0.086993963018 5.90262686030 -0.176675400110 1.29847567500 0.551456970300 0.57153508541 0.953135965350 3 2 2 1 1 0.39060699000 1.000000000000 3 2 2 1 1 0.22840914000 1.000000000000 4 3 3 1 1 0.43199000000 1.000000000000 # Re pob-TZVP-rev2 pob-TZVP-rev2-q15 11 1 0 0 3 1 30.0000000000 0.317807178110 27.0000000000 -0.464923213320 13.0780456840 0.457236413050 2 0 0 1 1 5.03527130000 1.000000000000 2 0 0 1 1 0.84827060000 1.000000000000 2 0 0 1 1 0.13708770000 1.000000000000 2 1 1 4 1 18.0000000000 -0.026890962397 12.3186062500 0.099711498502 5.37192345050 -0.292893981450 1.35066467480 0.514663014340 2 1 1 1 1 0.70111920000 1.000000000000 2 1 1 1 1 0.29071390000 1.000000000000 3 2 2 4 1 7.73528776720 0.083901798556 6.09494436100 -0.177222587340 1.38711054970 0.552382596920 0.62324027854 0.919801112390 3 2 2 1 1 0.38849660000 1.000000000000 3 2 2 1 1 0.20321100000 1.000000000000 4 3 3 1 1 0.52989000000 1.000000000000 # Os pob-TZVP-rev2 pob-TZVP-rev2-q16 11 1 0 0 3 1 30.0000000000 0.322130048040 27.0000000000 -0.479229181370 13.5247300050 0.474659468370 2 0 0 1 1 5.07180090000 1.000000000000 2 0 0 1 1 1.01689660000 1.000000000000 2 0 0 1 1 0.15681750000 1.000000000000 2 1 1 4 1 15.5000000000 0.160164633760 14.0000000000 -0.232015204020 5.54582904200 0.297725872740 1.41395022150 -0.542532381760 2 1 1 1 1 1.02881280000 1.000000000000 2 1 1 1 1 0.39942220000 1.000000000000 3 2 2 4 1 8.29450594870 0.069648222110 6.30603974300 -0.164442296300 1.48901091100 0.551545410330 0.67315390607 0.884613702910 3 2 2 1 1 0.41898000000 1.000000000000 3 2 2 1 1 0.20060820000 1.000000000000 4 3 3 1 1 0.55065000000 1.000000000000 # Ir pob-TZVP-rev2 pob-TZVP-rev2-q17 11 1 0 0 3 1 30.0000000000 0.307979032280 27.0000000000 -0.467263617810 13.9619739110 0.471610031460 2 0 0 1 1 5.47856190000 1.000000000000 2 0 0 1 1 1.03410270000 1.000000000000 2 0 0 1 1 0.15511300000 1.000000000000 2 1 1 4 1 15.9026641430 -0.162907200990 14.4158306980 0.234832129870 5.75976089910 -0.303053371760 1.50089131080 0.555129820690 2 1 1 1 1 0.79499330000 1.000000000000 2 1 1 1 1 0.34430910000 1.000000000000 3 2 2 4 1 8.63216925040 0.075000099949 6.58981923020 -0.173269651730 1.58083796630 0.550651969130 0.71827834905 0.852736414360 3 2 2 1 1 0.39656820000 1.000000000000 3 2 2 1 1 0.20217030000 1.000000000000 4 3 3 1 1 0.61008000000 1.000000000000 # Pt pob-TZVP-rev2 pob-TZVP-rev2-q18 11 1 0 0 3 1 30.0000000000 0.271482639000 27.0000000000 -0.422267587740 14.4083185640 0.443615819950 2 0 0 1 1 5.76260815000 1.000000000000 2 0 0 1 1 1.06835871000 1.000000000000 2 0 0 1 1 0.15368971000 1.000000000000 2 1 1 4 1 15.5000000000 -0.156727186290 14.0000000000 0.238534129890 6.11612123390 -0.310413797330 1.57155863850 0.564735250890 2 1 1 1 1 0.77232013000 1.000000000000 2 1 1 1 1 0.25285881000 1.000000000000 3 2 2 4 1 8.32079376110 0.062945798646 7.42072265200 -0.090271847072 1.65704106390 0.168125264160 0.73943569960 0.250454169700 3 2 2 1 1 1.12524984000 1.000000000000 3 2 2 1 1 0.27562365000 1.000000000000 4 3 3 1 1 0.56813000000 1.000000000000 # Au pob-TZVP-rev2 pob-TZVP-rev2-q19 11 1 0 0 3 1 30.0000000000 0.207492311080 27.0000000000 -0.332678933940 14.7468243310 0.383028179580 2 0 0 1 1 6.10568239000 1.000000000000 2 0 0 1 1 1.13068946000 1.000000000000 2 0 0 1 1 0.18001283000 1.000000000000 2 1 1 4 1 15.5000000000 0.150017118800 14.0000000000 -0.236098131830 6.42273682050 0.314588969480 1.65956016810 -0.572796704460 2 1 1 1 1 0.87155106000 1.000000000000 2 1 1 1 1 0.20887895000 1.000000000000 3 2 2 4 1 9.55240986560 0.040145559502 7.26988869370 -0.093690906606 1.77464967890 0.317462823170 0.79960541055 0.467951924830 3 2 2 1 1 0.55708019000 1.000000000000 3 2 2 1 1 0.28104926000 1.000000000000 4 3 3 1 1 0.72482000000 1.000000000000 # Hg pob-TZVP-rev2 pob-TZVP-rev2-q20 11 1 0 0 3 1 48.0137869900 0.005800816491 21.2398750950 -0.173281652350 15.8761008790 0.364166850340 2 0 0 1 1 5.75903016000 1.000000000000 2 0 0 1 1 1.09413075000 1.000000000000 2 0 0 1 1 0.15391724000 1.000000000000 2 1 1 4 1 17.5000000000 -0.086457187331 15.2525948550 0.153273182340 6.44047151690 -0.302749552490 1.81801599200 0.543612850260 2 1 1 1 1 0.76252216000 1.000000000000 2 1 1 1 1 0.23979495000 1.000000000000 3 2 2 4 1 10.0281977010 0.039922353165 7.59206614930 -0.094774230522 1.91442561180 0.311641574630 0.88641552102 0.455670784060 3 2 2 1 1 0.65496994000 1.000000000000 3 2 2 1 1 0.25845433000 1.000000000000 4 3 3 1 1 0.69569000000 1.000000000000 # Tl pob-TZVP-rev2 pob-TZVP-rev2-q21 12 1 0 0 4 1 729.650381450 0.000136728298 46.6655487070 0.006044343995 20.9704487260 -0.200220666970 14.1495886770 0.408016784880 2 0 0 2 1 20.7301342850 -0.071861135918 6.15276313090 0.980575084450 2 0 0 2 1 1.52213990000 0.757226530531 0.60808142000 0.242773469468 2 0 0 1 1 0.19536816000 1.000000000000 2 1 1 3 1 15.3838526160 0.617179491800 14.8149295440 -0.728592351510 6.72612536580 0.404381953640 3 1 1 3 1 1.96261821490 0.431576611600 1.03318578510 0.392304038530 0.53837445996 0.140074068200 3 1 1 1 1 0.51586349000 1.000000000000 3 1 1 1 1 0.15756134000 1.000000000000 3 2 2 6 1 57.6068199280 0.000160548111 9.73688666670 0.024456562496 6.92562016790 -0.069914775031 2.13962307310 0.194962694900 1.08361871100 0.297316297050 0.52356298209 0.237287081020 3 2 2 1 1 0.99500000000 1.000000000000 3 2 2 1 1 0.30021654000 1.000000000000 3 2 2 1 1 0.15000166000 1.000000000000 # Pb pob-TZVP-rev2 pob-TZVP-rev2-q22 12 1 0 0 4 1 591.611243700 0.000221265211 46.7572325590 0.005696195913 20.7464626960 -0.213740638310 14.6107964190 0.405026206160 2 0 0 2 1 20.2226376120 -0.083541883299 6.47673248650 0.979108923880 2 0 0 2 1 1.79457548000 0.585086349000 0.96331994000 0.414913651000 2 0 0 1 1 0.18390382000 1.000000000000 2 1 1 3 1 15.1891021180 0.619523035830 14.6931444150 -0.724984970860 6.87058900480 0.376800079840 3 1 1 3 1 2.20214261230 0.401962848060 1.22091251190 0.460581318620 0.63367559815 0.193676553970 3 1 1 1 1 0.37699185000 1.000000000000 3 1 1 1 1 0.15000232000 1.000000000000 3 2 2 6 1 61.3153696280 0.000338708008 12.3721958400 0.013788683942 6.92549449830 -0.075979608103 2.33195399390 0.281137842980 1.21087300030 0.444745122690 0.60090478506 0.353268743510 3 2 2 1 1 1.46521682000 1.000000000000 3 2 2 1 1 0.27112992000 1.000000000000 3 2 2 1 1 0.15026464000 1.000000000000 # Bi pob-TZVP-rev2 pob-TZVP-rev2-q23 12 1 0 0 4 1 716.414353100 0.000312543071 83.8060590470 0.001762476895 21.1169628530 -0.219109834370 15.4914481870 0.404112249310 2 0 0 2 1 23.2398550290 -0.068255758685 6.64742550000 0.978880464710 2 0 0 2 1 1.96177440000 0.653863290000 0.97252866000 0.346136700000 2 0 0 1 1 0.20618896000 1.000000000000 2 1 1 3 1 15.2496446690 0.745603560000 14.8461760530 -0.855786373380 7.06368267840 0.401491595920 3 1 1 3 1 2.58812556160 0.355427296330 1.50202084990 0.639769918900 0.76732724388 0.323327738390 3 1 1 1 1 0.42288904000 1.000000000000 3 1 1 1 1 0.17062087000 1.000000000000 3 2 2 6 1 66.4044819480 0.000381028783 13.8584269610 0.010746152442 7.06545190000 -0.071947646845 2.52521440350 0.261959749890 1.34195850000 0.425947500000 0.68340941000 0.336803256270 3 2 2 1 1 0.90438000000 1.000000000000 3 2 2 1 1 0.41457000000 1.000000000000 3 2 2 1 1 0.15146817000 1.000000000000 # Po pob-TZVP-rev2 pob-TZVP-rev2-q24 12 1 0 0 5 1 6744.82117650 0.000076891556 744.418925320 0.000712848274 131.040293090 0.002205758396 19.6620210300 -0.643647137440 16.6230256090 0.919971505460 2 0 0 2 1 23.0940029650 -0.070404410177 6.97073983810 0.978865400860 2 0 0 2 1 1.84973776000 0.675853246983 0.93082999000 0.324146753017 2 0 0 1 1 0.26927938000 1.000000000000 2 1 1 3 1 253.990244970 0.000083876362 9.87127187480 0.245727104580 7.44898934960 -0.442977636610 3 1 1 4 1 8.90273954070 -0.137982504450 5.74146674650 0.263040053260 1.98963298230 0.662258461610 0.94703210822 0.395470518920 3 1 1 1 1 0.35554706000 1.000000000000 3 1 1 1 1 0.15021472000 1.000000000000 3 2 2 6 1 67.9430770460 0.000489191253 14.9142198940 0.010157120776 7.29739483050 -0.069943263066 2.68267844000 0.262447306800 1.43741430090 0.427023614940 0.73903797417 0.325024354770 3 2 2 1 1 0.66169712000 1.000000000000 3 2 2 1 1 0.34810921000 1.000000000000 3 2 2 1 1 0.15370703000 1.000000000000