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6427 lines
187 KiB
Text
6427 lines
187 KiB
Text
# Basis Sets for Solid-State Calculations
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#
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# Consistent Gaussian basis sets for solid-state calculations
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#
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# By Michael F. Peintinger, Daniel Vilela Oliveira and Thomas Bredow
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#
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#
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#
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# How to cite:
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# Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of
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# Triple-Zeta valence with polarization quality for solid-State Calculations.
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# J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153
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#
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#@article {JCC:JCC23153,
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#author = {Peintinger, Michael F. and Oliveira, Daniel Vilela and Bredow, Thomas},
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#title = {Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations},
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#journal = {Journal of Computational Chemistry},
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#publisher = {Wiley Subscription Services, Inc., A Wiley Company},
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#issn = {1096-987X},
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#url = {https://doi.org/10.1002/jcc.23153},
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#doi = {10.1002/jcc.23153},
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#pages = {451--459},
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#keywords = {CRYSTAL, basis sets, TZVP, solid-state calculations},
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#year = {2012},
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#}
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#
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########################################################################################################################
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#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
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#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
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########################################################################################################################
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H pob-TZVP
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4
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1 0 0 3 1
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34.061341000 0.00602519780
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5.1235746000 0.04502109400
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1.1646626000 0.20189726000
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2 0 0 1 1
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0.4157455100 1.00000000000
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2 0 0 1 1
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0.1795111000 1.00000000000
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2 1 1 1 1
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0.8000000000 1.00000000000
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Li pob-TZVP
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5
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1 0 0 6 1
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6269.2628010 0.00020540968826
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940.31612431 0.00159165540890
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214.22107528 0.00828698297070
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60.759840184 0.03385637424900
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19.915152032 0.11103225876000
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7.3171509797 0.27449383329000
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2 0 0 2 1
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2.9724674216 0.23792456411000
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1.2639852314 0.30765411924000
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2 0 0 1 1
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0.5025516200 1.00000000000000
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2 0 0 1 1
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0.1000746200 1.00000000000000
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2 1 1 1 1
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0.1450713300 1.00000000000000
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Be pob-TZVP
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5
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1 0 0 6 1
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4700.2365626 0.00023584389316
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704.82845622 0.00182437910190
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160.43110478 0.00939661482240
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45.425347336 0.03690892415900
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14.798334125 0.10897561281000
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5.3512452537 0.21694284551000
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2 0 0 2 1
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2.1542044819 0.44695408857000
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0.9336374440 0.20866985771000
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2 0 0 1 1
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0.24174508 1.00000000000000
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2 0 0 1 1
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0.12111452 1.00000000000000
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2 1 1 1 1
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0.79262157 1.00000000000000
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B pob-TZVP
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8
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1 0 0 6 1
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8564.86606870 0.00022837198155
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1284.15162630 0.00176825764470
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292.278716040 0.00914070805160
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82.7754691760 0.03634263898900
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27.0179392690 0.11063458441000
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9.81496196600 0.23367344321000
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2 0 0 2 1
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3.93185590590 0.41818777978000
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1.65955997120 0.22325473798000
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2 0 0 1 1
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0.53318702000 1.00000000000000
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2 0 0 1 1
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0.26659351000 1.00000000000000
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2 1 1 4 1
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22.4538758030 0.00502655751790
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5.10450583300 0.03280173896500
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1.49860813440 0.13151230768000
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0.50927831315 0.33197167769000
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2 1 1 1 1
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0.53857716000 1.00000000000000
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2 1 1 1 1
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0.26928858000 1.00000000000000
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3 2 2 1 1
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0.75005942000 1.00000000000000
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C pob-TZVP
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8
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1 0 0 6 1
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13575.349682 0.00022245814352
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2035.2333680 0.00172327382520
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463.22562359 0.00892557153140
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131.20019598 0.03572798450200
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42.853015891 0.11076259931000
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15.584185766 0.24295627626000
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2 0 0 2 1
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6.2067138508 0.41440263448000
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2.5764896527 0.23744968655000
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2 0 0 1 1
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0.4941102000 1.00000000000000
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2 0 0 1 1
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0.1644071000 1.00000000000000
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2 1 1 4 1
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34.697232244 0.00533336578050
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7.9582622826 0.03586410909200
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2.3780826883 0.14215873329000
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0.8143320818 0.34270471845000
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2 1 1 1 1
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0.5662417100 1.00000000000000
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2 1 1 1 1
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0.2673545000 1.00000000000000
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3 2 2 1 1
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0.8791584200 1.00000000000000
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N pob-TZVP
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8
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1 0 0 6 1
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19730.800647 0.00021887984991
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2957.8958745 0.00169607088030
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673.22133595 0.00879546035380
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190.68249494 0.03535938260500
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62.295441898 0.11095789217000
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22.654161182 0.24982972552000
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2 0 0 2 1
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8.9791477428 0.4062389614800
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3.6863002370 0.2433821717600
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2 0 0 1 1
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0.7865398200 1.0000000000000
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2 0 0 1 1
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0.2677997200 1.0000000000000
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2 1 1 4 1
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49.200380510 0.0055552416751
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11.346790537 0.0380523797230
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3.4273972411 0.1495367102900
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1.1785525134 0.3494930523000
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2 1 1 1 1
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0.3780331700 1.0000000000000
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2 1 1 1 1
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0.1473661500 1.0000000000000
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3 2 2 1 1
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0.3612294900 1.0000000000000
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O pob-TZVP
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8
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1 0 0 6 1
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27032.382631 0.00021726302465
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4052.3871392 0.00168386621990
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922.32722710 0.00873956162650
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261.24070989 0.03523996880800
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85.354641351 0.11153519115000
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31.035035245 0.25588953961000
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2 0 0 2 1
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12.260860728 0.39768730901000
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4.9987076005 0.24627849430000
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2 0 0 1 1
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1.0987136000 1.00000000000000
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2 0 0 1 1
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0.3565870100 1.00000000000000
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2 1 1 4 1
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63.274954801 0.0060685103418
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14.627049379 0.0419125758240
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4.4501223456 0.1615384108800
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1.5275799647 0.3570695131100
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2 1 1 1 1
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0.5489735000 1.0000000000000
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2 1 1 1 1
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0.1858671100 1.0000000000000
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3 2 2 1 1
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0.2534621300 1.0000000000000
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F pob-TZVP
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8
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1 0 0 6 1
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35479.100441 0.00021545014888
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5318.4728983 0.00167006865270
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1210.4810975 0.00867332114760
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342.85518140 0.03504993317500
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112.01943181 0.11165320133000
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40.714740248 0.25988506647000
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2 0 0 2 1
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16.039678111 0.39422966880000
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6.5038186740 0.24998238551000
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2 0 0 1 1
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1.4420074900 1.00000000000000
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2 0 0 1 1
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0.4597725800 1.00000000000000
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2 1 1 4 1
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80.233900483 0.00636859991340
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18.594010743 0.04430314353000
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5.6867902653 0.16867248708000
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1.9511006294 0.36166346255000
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2 1 1 1 1
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0.6322845200 1.00000000000000
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2 1 1 1 1
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0.1983553200 1.00000000000000
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3 2 2 1 1
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0.5631263500 1.00000000000000
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Na pob-TZVP
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9
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1 0 0 7 1
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26041.1099270 0.00061806342811
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3906.12685480 0.00477486044140
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888.974549930 0.02447168482900
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251.454979610 0.09475539497700
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81.6501435120 0.26867496920000
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28.9041584010 0.47925475440000
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10.6257829320 0.33248591469000
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2 0 0 3 1
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53.7694101790 0.01952773187200
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16.3082430250 0.09264801079400
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2.37303841250 -0.39938670172000
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3 0 0 2 1
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0.95730772603 1.64285953910000
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0.40806460959 0.55692596966000
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3 0 0 1 1
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|
0.67460191000 1.00000000000000
|
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3 0 0 1 1
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|
0.10055549000 1.00000000000000
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2 1 1 5 1
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|
138.079799890 0.00579518919290
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32.2327003930 0.04162084625100
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|
9.98160753600 0.16281916885000
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3.48220339280 0.36011784647000
|
|
1.22991346200 0.44858979889000
|
|
2 1 1 1 1
|
|
0.40094322000 1.00000000000000
|
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2 1 1 1 1
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0.10067345000 1.00000000000000
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3 2 2 1 1
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1.04630000000 1.00000000000000
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Mg pob-TZVP
|
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9
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1 0 0 7 1
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31438.3495550 0.00060912311326
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4715.51533540 0.00470661964650
|
|
1073.16292470 0.02413582065700
|
|
303.572387680 0.09362895983400
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|
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
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|
0.18813966000 1.00000000000000
|
|
3 2 2 1 1
|
|
0.69355357000 1.00000000000000
|
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Al pob-TZVP
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10
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|
1 0 0 7 1
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37792.5507720 0.00057047888709
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5668.06821650 0.00440930165380
|
|
1289.85828410 0.02263096741100
|
|
364.865960280 0.08802564429500
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|
118.576315150 0.25223701612000
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|
42.0248676050 0.45960547169000
|
|
15.4995016290 0.33277886014000
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|
2 0 0 3 1
|
|
75.2080265980 0.01925056019000
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23.0314089720 0.08790674395200
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3.63487976490 -0.34246704535000
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3 0 0 2 1
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1.60650499570 1.51062660580000
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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
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|
12.5870374280 0.26902101523000
|
|
4.98119197040 0.52128324272000
|
|
3 1 1 1 1
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|
1.93791887000 1.00000000000000
|
|
3 1 1 1 1
|
|
0.72047185000 1.00000000000000
|
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3 1 1 1 1
|
|
0.18328583000 1.00000000000000
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3 2 2 1 1
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|
0.57798580000 1.00000000000000
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Si pob-TZVP
|
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10
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|
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
|
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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
|
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|
|
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
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########################################################################################################################
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H plus-pob-TZVP
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1
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2 0 0 1 1
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0.082193184441 1.00000000000
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Li plus-pob-TZVP
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1
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|
2 0 0 1 1
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0.032613166298 1.00000000000000
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Be plus-pob-TZVP
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1
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|
2 0 0 1 1
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0.074144067364 1.00000000000000
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B plus-pob-TZVP
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1
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2 0 1 1 1 1
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0.101655384143 1.00000000000000 1.00000000000000
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C plus-pob-TZVP
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2
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2 0 1 1 1 1
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0.075144725465 1.00000000000000 1.00000000000000
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2 0 0 1 1
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0.030286753006 1.00000000000000
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N plus-pob-TZVP
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2
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2 0 1 1 1 1
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0.084582888713 1.0000000000000 1.00000000000000
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2 0 0 1 1
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0.039193834928 1.00000000000000
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O plus-pob-TZVP
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2
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2 0 0 1 1
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0.142977330880 1.00000000000000
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2 0 1 1 1 1
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0.046760918300 1.0000000000000 1.00000000000000
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F plus-pob-TZVP
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2
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2 0 0 1 1
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0.157658905678 1.00000000000000
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2 0 1 1 1 1
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0.048130255107 1.0000000000000 1.00000000000000
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Na plus-pob-TZVP
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1
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3 0 1 1 1 1
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0.049895108245 1.00000000000000 1.00000000000000
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Mg plus-pob-TZVP
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2
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3 0 0 1 1
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0.168626419621 1.00000000000000
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3 0 1 1 1 1
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0.059428253135 1.00000000000000 1.0000000000000
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Al plus-pob-TZVP
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2
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3 0 0 1 1
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0.242418503788 1.00000000000000
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3 0 1 1 1 1
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0.078268495175 1.00000000000000 1.000000000000
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Si plus-pob-TZVP
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2
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3 0 0 1 1
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0.139986977410 1.00000000000000
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3 0 1 1 1 1
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0.068212286977 1.00000000000000 1.0000000000
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P plus-pob-TZVP
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1
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3 0 1 1 1 1
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0.075778343330 1.0000000000000 1.0000000000
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S plus-pob-TZVP
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1
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3 0 1 1 1 1
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0.070570776865 1.00000000000000 1.0000000000
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Cl plus-pob-TZVP
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1
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3 0 1 1 1 1
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0.089684813445 1.00000000000000 1.0000000000
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K plus-pob-TZVP
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1
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4 0 1 1 1 1
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0.03685406000 1.00000000000000 1.0000000000
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Ca plus-pob-TZVP
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1
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4 0 1 1 1 1
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0.05500016000 1.00000000000000 1.00000000000
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Sc plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.05442881000 1.00000000000000 1.000000000 1.00000000
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Ti plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.07707846000 1.00000000000000 1.000000000 1.00000000
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V plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.06739027000 1.00000000000000 1.000000000 1.00000000
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Cr plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.09628516000 1.00000000000000 1.000000000 1.00000000
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Mn plus-pob-TZVP
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1
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4 1 2 1 1 1
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0.1019242300 1.00000000000000 1.0000000000
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Fe plus-pob-TZVP
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1
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4 1 2 1 1 1
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0.1034740500 1.00000000000000 1.0000000000
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Co plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.0958401800 1.00000000000000 1.0000000000 1.00000000
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Ni plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.0994657700 1.00000000000000 1.0000000000 1.00000000
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Cu plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.0616842300 1.00000000000000 1.0000000000 1.00000000
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Zn plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.0798300500 1.00000000000000 1.0000000000 1.00000000
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Ga plus-pob-TZVP
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1
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4 0 2 1 1 1 1
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0.0765616700 1.00000000000000 1.0000000000 1.00000000
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Ge plus-pob-TZVP
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1
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4 0 1 1 1 1
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0.1107399300 1.00000000000000 1.0000000000
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As plus-pob-TZVP
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1
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4 0 0 1 1
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0.0979818600 1.00000000000000
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Se plus-pob-TZVP
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0
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4 0 0 0 0
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Br plus-pob-TZVP
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1
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4 0 0 1 1
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0.1158870400 1.00000000000000
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# pob-DZVP
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# Elements References
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# -------- ----------
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# 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.
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#
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# HYDROGEN
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H pob-DZVP
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3
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1 0 0 3 1
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24.62344998 0.01857031
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3.640664800 0.14010862
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0.773177290 0.55558583
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1 0 0 1 1
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0.196065500 1.00000000
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1 1 1 1 1
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0.184819860 1.00000000
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# LITHIUM
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Li pob-DZVP
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4
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1 0 0 5 1
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266.277855160 0.006492015033
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40.0697834470 0.047747863215
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9.05599443890 0.202687961110
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2.45030090510 0.486065748170
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0.72209571855 0.436269779550
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1 0 0 1 1
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0.39888728000 1.000000000000
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1 0 0 1 1
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0.15000386000 1.000000000000
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1 1 1 1 1
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0.20621187000 1.000000000000
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# BERYLLIUM
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Be pob-DZVP
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4
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1 0 0 5 1
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515.18616125 0.005561530798
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77.511037595 0.041190068062
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17.552481693 0.179133781080
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4.8028940596 0.447367164550
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1.4516214316 0.420095819200
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1 0 0 1 1
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0.3001210300 1.000000000000
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1 0 0 1 1
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0.1409622900 1.000000000000
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1 1 1 1 1
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0.6951546600 1.000000000000
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# BORON
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B pob-DZVP
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6
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1 0 0 5 1
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839.31830086 -0.0055929201074
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126.26464843 -0.0415655207710
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28.620600763 -0.1829981698300
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7.8793722710 -0.4654039186600
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2.4088857172 -0.4417388479100
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1 0 0 1 1
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1.0283121300 1.0000000000000
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1 0 0 1 1
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0.2245461000 1.0000000000000
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1 1 1 3 1
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6.0332223619 -0.0356036724560
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1.2499157866 -0.1989577576900
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0.3387167635 -0.5085020261800
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1 1 1 1 1
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0.2288434900 1.0000000000000
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1 2 2 1 1
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0.5683718000 1.0000000000000
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# CARBON
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C pob-DZVP
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6
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1 0 0 5 1
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1238.40169380 0.0054568832082
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186.290049920 0.0406384092110
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42.2511763460 0.1802559388800
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11.6765579320 0.4631512175500
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3.59305064820 0.4408717331400
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1 0 0 1 1
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0.46866670000 1.0000000000000
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1 0 0 1 1
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0.23547146000 1.0000000000000
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1 1 1 3 1
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9.46809706210 0.0383878717280
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2.01035451420 0.2111702511200
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0.54771004707 0.5132817211400
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1 1 1 1 1
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0.21046214000 1.0000000000000
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1 2 2 1 1
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0.52857792000 1.0000000000000
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# NITROGEN
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N pob-DZVP
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6
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1 0 0 5 1
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1712.8415853 -0.0053934125305
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257.64812677 -0.0402215811180
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58.458245853 -0.1793114499000
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16.198367905 -0.4637631782300
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5.0052600809 -0.4417142266200
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1 0 0 1 1
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0.6348591000 1.0000000000000
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1 0 0 1 1
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0.2108223500 1.0000000000000
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1 1 1 3 1
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13.571470233 -0.0400723988520
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2.9257372874 -0.2180704502800
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0.7992775075 -0.5129446604900
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1 1 1 1 1
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0.2391884400 1.0000000000000
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1 2 2 1 1
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0.5119810200 1.0000000000000
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# OXYGEN
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O pob-DZVP
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6
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1 0 0 5 1
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2266.1767785 -0.005343180993
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340.87010191 -0.039890039230
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77.363135167 -0.178539119850
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21.479644940 -0.464276849590
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6.6589433124 -0.443097451720
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1 0 0 1 1
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0.8478937000 1.000000000000
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1 0 0 1 1
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0.2790534900 1.000000000000
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1 1 1 3 1
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17.721504317 0.043394573193
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3.8635505440 0.230941207650
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1.0480920883 0.513753110640
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1 1 1 1 1
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0.2623818000 1.000000000000
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1 2 2 1 1
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0.4790426200 1.000000000000
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# FLUORINE
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F pob-DZVP
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6
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1 0 0 5 1
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2894.8325990 -0.0053408255515
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435.41939120 -0.0399042588660
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98.843328866 -0.1791276803800
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27.485198001 -0.4675809082500
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8.5405498171 -0.4465313102000
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1 0 0 1 1
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1.1206217000 1.0000000000000
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1 0 0 1 1
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0.3778534100 1.0000000000000
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1 1 1 3 1
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22.696633924 -0.0452128744360
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4.9872339257 -0.2375431706700
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1.3491613954 -0.5128735358700
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1 1 1 1 1
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0.3184307600 1.0000000000000
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1 2 2 1 1
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1.2725609300 1.0000000000000
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# SODIUM
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Na pob-DZVP
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7
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1 0 0 5 1
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4098.2003908 -0.0058535911879
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616.49374031 -0.0436471618720
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139.96644001 -0.1943146588400
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39.073441051 -0.4868506573100
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11.929847205 -0.4188170513700
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1 0 0 3 1
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20.659966030 0.0859496898540
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1.9838860978 -0.5635914404100
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0.6483632394 -0.5195400904800
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1 0 0 1 1
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0.2501479300 1.0000000000000
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1 0 0 1 1
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0.1200013100 1.0000000000000
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1 1 1 5 1
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75.401862017 0.0154353625320
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17.274818978 0.0997382931840
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5.1842347425 0.3120959396600
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1.6601211973 0.4929567480700
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0.5123252896 0.3242039831800
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1 1 1 1 1
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0.1500052600 1.0000000000000
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1 2 2 1 1
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0.2522706400 1.0000000000000
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# MAGNESIUM
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Mg pob-DZVP
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7
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1 0 0 5 1
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4953.8339196 -0.0057778967498
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745.18044154 -0.0431247610820
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169.21604972 -0.1926821698700
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47.300672019 -0.4864143911600
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14.461336973 -0.4255089407700
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1 0 0 3 1
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24.768174789 0.0879569699840
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2.4940945349 -0.5516505812800
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0.8780758453 -0.5344329483300
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1 0 0 1 1
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0.3450688700 1.0000000000000
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1 0 0 1 1
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0.1500539900 1.0000000000000
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1 1 1 5 1
|
|
98.053010494 -0.0144805646010
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22.586932277 -0.0954957507870
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6.8391509842 -0.3078767265100
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2.2332843818 -0.4993629288600
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0.7160659939 -0.3150347621300
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1 1 1 1 1
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0.2469232300 1.0000000000000
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1 2 2 1 1
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0.4148382900 1.0000000000000
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# ALUMINUM
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Al pob-DZVP
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8
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1 0 0 5 1
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5887.5727030 0.0013483347987
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885.61225996 0.0100715768090
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201.13604899 0.0451324540560
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|
56.284974674 0.1146126804300
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17.229551243 0.1015960894300
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1 0 0 3 1
|
|
29.340249922 0.0693474542080
|
|
3.0439630420 -0.4252811767900
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|
1.1285539518 -0.4144983221000
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1 0 0 1 1
|
|
0.7834298000 1.0000000000000
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1 0 0 1 1
|
|
0.1440019200 1.0000000000000
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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
|
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0.1500336200 1.0000000000000
|
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1 2 2 1 1
|
|
0.1530089300 1.0000000000000
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# SILICON
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Si pob-DZVP
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8
|
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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
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|
# 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
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|
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
|
|
|