diff --git a/data/BASIS_pob b/data/BASIS_pob index 301c59de8b..be083a7d61 100644 --- a/data/BASIS_pob +++ b/data/BASIS_pob @@ -2969,3 +2969,3459 @@ Ca pob-TZVPP 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 + diff --git a/data/ECP_POTENTIALS_pob-TZVP-rev2 b/data/ECP_POTENTIALS_pob-TZVP-rev2 new file mode 100644 index 0000000000..ae1c23ed0e --- /dev/null +++ b/data/ECP_POTENTIALS_pob-TZVP-rev2 @@ -0,0 +1,672 @@ +# ECP for rev2 of Consistent Gaussian basis sets for solid-state calculations. +# to be used with corresponding "TZVP-rev2" basis sets in BASIS_pob +# +# Elements References +# -------- ---------- +# 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 +pob-TZVP-rev2 +Rb nelec 28 +Rb ul +2 1.000000 0.000000 +Rb S +0 5.031683377 89.503949586 +0 2.015185434 0.437903605 +Rb P +0 4.383544458 19.520470196 +0 4.332659280 39.038955357 +0 1.374288087 0.170609341 +0 1.225772391 0.418499875 +Rb D +0 3.415601371 10.482661239 +0 3.412863366 15.724060278 +0 1.030504898 0.266082838 +0 1.019872163 0.408802184 +Rb F +0 3.574403408 -4.478284427 +0 3.565710590 -5.956907509 +Sr nelec 28 +Sr ul +2 1.000000 0.000000 +Sr S +0 6.933460990 135.271042909 +0 4.114003832 17.944071402 +Sr P +0 7.216816623 29.438081345 +0 7.173696172 58.880674863 +0 3.022798817 4.936282692 +0 2.865699030 9.723352071 +Sr D +0 6.321514600 11.907239187 +0 6.391499495 17.859551440 +0 1.769726597 2.199180226 +0 1.636771665 2.893570866 +Sr F +0 4.244198396 -5.509333254 +0 4.229164471 -7.304641693 +Y nelec 28 +Y ul +2 1.000000 0.000000 +Y S +0 7.858275 135.134974 +0 3.382128 15.411632 +Y P +0 6.849791 29.251437 +0 6.710092 58.508363 +0 3.042159 3.780243 +0 2.937330 7.676547 +Y D +0 5.416315 11.849911 +0 5.333416 17.778103 +0 1.976212 2.062383 +0 1.961111 3.075654 +Y F +0 5.028590 -6.928078 +0 5.005582 -9.155099 +Zr nelec 28 +Zr ul +2 1.000000 0.000000 +Zr S +0 8.636528 150.242994 +0 3.717639 18.780036 +Zr P +0 7.626728 33.192791 +0 7.453207 66.389039 +0 3.358389 4.620726 +0 3.229738 9.260270 +Zr D +0 5.938086 13.993383 +0 5.825544 20.995882 +0 2.205019 2.285166 +0 2.206292 3.441260 +Zr F +0 4.800215 -5.239320 +0 4.798992 -6.987424 +Nb nelec 28 +Nb ul +2 1.000000 0.000000 +Nb S +0 9.376578 165.156736 +0 4.043572 21.823951 +Nb P +0 8.363609 37.249284 +0 8.166898 74.507389 +0 3.693075 5.439486 +0 3.551047 10.913252 +Nb D +0 6.689108 15.214549 +0 6.537193 22.833508 +0 2.551118 3.000052 +0 2.567896 4.553734 +Nb F +0 5.568285 -6.281354 +0 5.671372 -8.755644 +Mo nelec 28 +Mo ul +2 1.000000 0.000000 +Mo S +0 10.097000 180.076853 +0 4.375670 24.715920 +Mo P +0 9.126564 41.227678 +0 8.863223 82.452670 +0 4.044948 6.345092 +0 3.866657 12.458423 +Mo D +0 7.535754 19.308744 +0 7.278976 28.977674 +0 2.763205 3.189516 +0 2.772085 4.700169 +Mo F +0 6.306633 -7.178888 +0 6.356448 -9.745978 +Ru nelec 28 +Ru ul +2 1.000000 0.000000 +Ru S +0 11.500590 209.786493 +0 5.068575 30.214307 +Ru P +0 10.532634 48.751244 +0 10.192010 97.496529 +0 4.734892 7.860188 +0 4.509065 15.329751 +Ru D +0 8.877977 26.967506 +0 8.766122 40.432303 +0 3.170196 3.340758 +0 3.228851 5.256352 +Ru F +0 7.820249 -8.847525 +0 7.839647 -11.835518 +Rh nelec 28 +Rh ul +2 1.000000 0.000000 +Rh S +0 12.194816 225.312054 +0 5.405137 32.441582 +Rh P +0 11.280755 52.872826 +0 10.927248 105.745526 +0 5.090117 8.619344 +0 4.851832 16.973459 +Rh D +0 9.136337 25.108501 +0 8.964808 37.695731 +0 3.643612 4.202584 +0 3.636007 6.292790 +Rh F +0 8.616228 -9.673568 +0 8.629435 -12.899847 +Pd nelec 28 +Pd ul +2 1.000000 0.000000 +Pd S +0 12.798825 240.262789 +0 5.800528 34.729961 +Pd P +0 11.874697 56.746929 +0 11.474335 113.444417 +0 5.515999 9.345639 +0 5.248043 18.345447 +Pd D +0 8.502212 28.595554 +0 7.983324 43.453921 +0 3.107628 1.852286 +0 2.476734 1.406765 +Pd F +0 9.679571 -10.987255 +0 9.691349 -14.626190 +Ag nelec 28 +Ag ul +2 1.000000 0.000000 +Ag S +0 12.567714 255.054771 +0 6.997662 36.983393 +Ag P +0 11.316496 60.715705 +0 10.958063 121.443889 +0 7.111400 10.171866 +0 6.773319 20.486564 +Ag D +0 8.928437 29.504938 +0 11.102567 44.018736 +0 5.543212 5.368333 +0 3.928835 7.408375 +Ag F +0 11.012913 -12.623403 +0 11.019898 -16.764327 +Cd nelec 28 +Cd ul +2 1.000000 0.000000 +Cd S +0 13.355176 270.039448 +0 7.308378 38.877766 +Cd P +0 12.659728 64.607470 +0 12.289639 129.219445 +0 6.786176 10.622558 +0 6.400743 21.265046 +Cd D +0 11.161722 31.663965 +0 11.219615 47.489216 +0 4.537733 5.186200 +0 4.335727 7.566063 +Cd F +0 11.478986 -12.632785 +0 11.487027 -16.760171 +In nelec 28 +In ul +2 1.000000 0.000000 +In S +0 15.392822 281.122350 +0 8.055864 61.901470 +In P +0 13.928672 67.462154 +0 13.347234 134.949250 +0 7.614132 14.746140 +0 7.318365 29.639262 +In D +0 14.034715 35.493254 +0 14.511616 53.178773 +0 5.550550 9.177281 +0 5.059415 12.392410 +In F +0 12.539056 -13.728078 +0 12.552561 -18.206866 +Sn nelec 28 +Sn ul +2 1.000000 0.000000 +Sn S +0 17.420414 279.988682 +0 7.631155 62.377810 +Sn P +0 16.131024 66.162523 +0 15.628077 132.174396 +0 7.325608 16.339417 +0 6.942519 32.488959 +Sn D +0 15.514976 36.387441 +0 15.188160 54.507841 +0 5.456024 8.696823 +0 5.363105 12.840208 +Sn F +0 12.282348 -12.576333 +0 12.272150 -16.595944 +Sb nelec 28 +Sb ul +2 1.000000 0.000000 +Sb S +0 16.330865 281.071581 +0 8.556542 61.716604 +Sb P +0 14.470337 67.457380 +0 13.816194 134.933503 +0 8.424924 14.716344 +0 8.092728 29.518512 +Sb D +0 14.886331 35.447815 +0 15.146319 53.143466 +0 5.908267 9.179223 +0 5.594322 13.240253 +Sb F +0 14.444978 -15.366801 +0 14.449295 -20.296138 +Te nelec 28 +Te ul +2 1.000000 0.000000 +Te S +0 16.814473 281.045843 +0 8.793526 61.620656 +Te P +0 14.877801 67.449464 +0 14.269731 134.904304 +0 8.724435 14.689547 +0 8.291515 29.415063 +Te D +0 15.205008 35.432057 +0 15.225848 53.135687 +0 6.071769 9.069802 +0 5.804760 13.122304 +Te F +0 15.206168 -15.745450 +0 15.201702 -20.742448 +I nelec 28 +I ul +2 1.000000 0.000000 +I S +0 40.033376 49.989649 +0 17.300576 281.006556 +0 8.851720 61.416739 +I P +0 15.720141 67.416239 +0 15.208222 134.807696 +0 8.294186 14.566548 +0 7.753949 28.968422 +I D +0 13.817751 35.538756 +0 13.587805 53.339759 +0 6.947630 9.716466 +0 6.960099 14.977500 +I F +0 18.522950 -20.176618 +0 18.251035 -26.088077 +0 7.557901 -0.220434 +0 7.597404 -0.221646 +Cs nelec 46 +Cs ul +2 1.000000 0.000000 +Cs S +0 4.081119213 84.547722330 +0 2.421522383 16.654034970 +Cs P +0 5.533972644 52.349630743 +0 5.506794384 104.699413178 +0 2.280961580 8.806557725 +0 2.103490505 17.616611106 +Cs D +0 1.813149410 5.268985513 +0 1.807721684 7.903641922 +0 0.872904031 1.336431281 +0 0.858720279 2.005651328 +Cs F +0 5.217083860 -16.497654298 +0 5.148196479 -23.308131339 +0 1.580599469 -2.236827346 +0 1.347895923 -2.226941952 +Cs G +0 1.807739822 -2.504198722 +0 1.805061309 -3.138244524 +Ba nelec 46 +Ba ul +2 1.000000 0.000000 +Ba S +0 4.177931587 84.785457583 +0 2.522632800 17.372709041 +Ba P +0 6.294119351 52.512225743 +0 6.476457746 105.022668647 +0 2.284326647 8.707014937 +0 2.091555201 17.165458832 +Ba D +0 1.925291745 5.346535679 +0 1.878534118 8.025720742 +0 0.907088727 1.346295081 +0 0.910060953 2.063710453 +Ba F +0 6.256321669 -20.003223472 +0 6.134135837 -26.118214748 +0 1.641382784 -2.344457989 +0 1.599343316 -2.980867480 +Ba G +0 2.142381001 -3.316602759 +0 2.159981109 -4.275647018 +Hf nelec 60 +Hf ul +2 1.000000 0.000000 +Hf S +0 10.248856 478.237404 +2 10.729127 0.388024 +0 1.964856 -1.071232 +Hf P +0 8.683462 101.046818 +0 7.916920 212.197761 +2 9.379243 0.132646 +2 8.244209 0.453108 +0 1.596686 -0.407914 +0 1.710281 -0.561817 +Hf D +0 5.189557 43.115467 +0 5.253229 65.934732 +2 5.937871 0.025912 +2 5.712906 0.033741 +0 1.014856 -0.280579 +0 0.473712 -0.084849 +Hf F +0 1.912608 4.811801 +0 1.880740 6.418574 +Hf G +0 2.724180 -4.636585 +0 2.708953 -5.767288 +Ta nelec 60 +Ta ul +2 1.000000 0.000000 +Ta S +0 10.318069 454.600649 +2 10.540267 2.837975 +0 2.574726 -0.814736 +Ta P +0 8.743342 96.910783 +0 7.916223 195.850432 +2 9.275736 4.812524 +2 8.101675 6.338512 +0 2.077127 -0.459173 +0 2.750372 -0.644586 +Ta D +0 5.447314 45.969976 +0 5.212545 69.638972 +2 5.884358 0.802933 +2 5.649579 0.429595 +0 1.388180 -0.307227 +0 1.294398 -0.461560 +Ta F +0 2.161275 5.757773 +0 2.125939 7.678167 +Ta G +0 3.145920 -5.684066 +0 3.127942 -7.062313 +W nelec 60 +W ul +2 1.000000 0.000000 +W S +0 11.063795 419.227599 +0 8.217641 41.191307 +W P +0 9.338188 107.348110 +0 8.430448 214.699568 +2 9.490020 0.025442 +2 9.489947 0.051895 +0 1.882997 -0.117184 +0 1.906972 0.296689 +W D +0 6.205433 58.881279 +0 6.122157 98.683556 +2 6.274556 0.019537 +2 6.226375 0.021956 +0 1.963875 -0.088577 +0 1.888287 -0.209726 +W F +0 2.307953 6.232472 +0 2.270609 8.311345 +W G +0 3.583491 -6.802944 +0 3.562515 -8.443232 +Re nelec 60 +Re ul +2 1.000000 0.000000 +Re S +0 12.163814 421.970300 +0 7.107595 50.134439 +Re P +0 9.684597 88.481910 +0 9.476214 176.787220 +0 7.668066 10.434338 +0 5.055156 20.458743 +Re D +0 6.509888 43.162431 +0 6.091216 64.767759 +0 4.164006 5.340301 +0 4.407379 8.243332 +Re F +0 2.562658 7.244543 +0 2.521549 9.659266 +Re G +0 4.034599 -7.974940 +0 4.009628 -9.882736 +Os nelec 60 +Os ul +2 1.000000 0.000000 +Os S +0 13.002001 424.390376 +0 6.962763 57.122503 +Os P +0 10.498941 88.279003 +0 9.992523 176.486064 +0 6.588248 11.715012 +0 5.037167 22.915006 +Os D +0 7.083441 44.777708 +0 6.721179 67.153648 +0 3.794626 5.550387 +0 3.748125 8.220104 +Os F +0 2.826276 8.328332 +0 2.781198 11.103102 +Os G +0 4.496981 -9.181343 +0 4.467738 -11.361604 +Ir nelec 60 +Ir ul +2 1.000000 0.000000 +Ir S +0 13.831474 426.958149 +0 7.047914 65.338813 +Ir P +0 11.106433 88.075442 +0 10.456552 176.124770 +0 6.379614 12.682260 +0 5.064726 24.635949 +Ir D +0 7.548754 46.433258 +0 7.265308 69.638074 +0 3.800969 6.150248 +0 3.718280 9.463560 +Ir F +0 3.098706 9.483610 +0 3.049461 12.642742 +Ir G +0 4.969790 -10.410697 +0 4.935614 -12.863196 +Pt nelec 60 +Pt ul +2 1.000000 0.000000 +Pt S +0 14.604500 429.646087 +0 7.218287 73.156884 +Pt P +0 11.577162 88.022917 +0 10.883843 175.998196 +0 6.424403 13.682274 +0 5.224198 27.414651 +Pt D +0 7.699610 43.557852 +0 7.550808 65.369108 +0 3.961164 7.018596 +0 3.872777 11.391733 +Pt F +0 3.379869 10.710220 +0 3.326255 14.278125 +Pt G +0 5.452020 -11.651749 +0 5.412585 -14.375525 +Au nelec 60 +Au ul +2 1.000000 0.000000 +Au S +0 13.523218 426.641867 +0 6.264384 36.800668 +Au P +0 11.413867 87.002091 +0 10.329215 174.004370 +0 5.707424 8.870610 +0 4.828165 17.902438 +Au D +0 7.430963 49.883655 +0 8.321990 74.684549 +0 4.609642 6.486227 +0 3.511507 9.546821 +Au F +0 3.084639 8.791640 +0 3.024743 11.658456 +Au G +0 3.978442 -5.234337 +0 4.011491 -6.738142 +Hg nelec 60 +Hg ul +2 1.000000 0.000000 +Hg S +0 12.413071 275.774797 +0 6.897913 49.267898 +Hg P +0 11.310320 80.506984 +0 10.210773 161.034824 +0 5.939804 9.083416 +0 5.019755 18.367773 +Hg D +0 8.407895 51.137256 +0 8.214086 76.707459 +0 4.012612 6.561821 +0 3.795398 9.818070 +Hg F +0 3.273106 9.429001 +0 3.208321 12.494856 +Hg G +0 4.485296 -6.338414 +0 4.513200 -8.099863 +Tl nelec 60 +Tl ul +2 1.000000 0.000000 +Tl S +0 12.167805 281.284663 +0 8.294909 62.434251 +Tl P +0 7.151492 4.633408 +0 5.172865 9.341756 +0 9.891072 72.299253 +0 9.003391 144.558037 +Tl D +0 7.130218 35.943039 +0 6.926906 53.909593 +0 5.417570 10.381939 +0 5.138681 15.583822 +Tl F +0 5.626399 15.825488 +0 5.548952 21.104021 +0 2.874946 2.915127 +0 2.821451 3.896903 +Tl G +0 6.679057 -7.494534 +0 6.706835 -9.540575 +0 7.209284 -7.797992 +0 7.070964 -9.259524 +Pb nelec 60 +Pb ul +2 1.000000 0.000000 +Pb S +0 12.296303 281.285499 +0 8.632634 62.520217 +Pb P +0 10.241790 72.276897 +0 8.924176 144.591083 +0 6.581342 4.758693 +0 6.255403 9.940621 +Pb D +0 7.754336 35.848507 +0 7.720281 53.724342 +0 4.970264 10.115256 +0 4.563789 14.833731 +Pb F +0 3.887512 12.209892 +0 3.811963 16.190291 +Pb G +0 5.691577 -9.096665 +0 5.715567 -11.531996 +Bi nelec 60 +Bi ul +2 1.000000 0.000000 +Bi S +0 13.043090 283.264227 +0 8.221682 62.471959 +Bi P +0 10.467777 72.001499 +0 9.118901 144.002277 +0 6.754791 5.007945 +0 6.252592 9.991550 +Bi D +0 8.081474 36.396259 +0 7.890595 54.597664 +0 4.955556 9.984294 +0 4.704559 14.981485 +Bi F +0 4.214546 13.713383 +0 4.133400 18.194308 +Bi G +0 6.205709 -10.247443 +0 6.227782 -12.955710 +Po nelec 60 +Po ul +2 1.000000 0.000000 +Po S +0 13.277227 283.244706 +0 8.399518 62.396461 +Po P +0 10.665682 71.991716 +0 9.283753 143.971871 +0 6.872749 4.949615 +0 6.326150 9.740499 +Po D +0 8.214866 36.378383 +0 8.008696 54.562715 +0 5.055227 9.889499 +0 4.782553 14.693877 +Po F +0 5.013270 17.428295 +0 4.984640 23.380353 +0 1.326760 0.163392 +0 1.528758 0.324566 +Po G +0 6.771526 -11.563294 +0 6.777925 -14.509788 +END