# BSE Version v0.8.4+29.gb6d6a1b # Data downloaded at 2019-06-24T14:04 # stuttgart rlc version number 0 # Description: Stuttgart RLC ECP + Valence basis # Role: orbital # # ******************************************************************************** # If you downloaded data from the basis set # exchange or used the basis set exchange python library, please cite: # ******************************************************************************** # Pritchard, Benjamin P., Altarawy, Doaa, Windus, Theresa L. # A New Basis Set Exchange: An Open, Up-to-date Resource for the # Molecular Sciences Community # Manuscript in preparation # # Feller, David # The role of databases in support of computational chemistry # calculations # J. Comput. Chem., 17, 1571-1586 (1996) # 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P # # Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong, # Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L. # Basis Set Exchange: A Community Database for Computational Sciences # J. Chem. Inf. Model., 47, 1045-1052 (2007) # 10.1021/ci600510j # # ******************************************************************************** # References for the basis set # ******************************************************************************** # Li,Na,K # ## DZ Double Zeta Basis Set designed for an ECP # Poppe, J. # unpublished # As referenced in the Stuttgart ECP database/website # # Fuentealba, P. # unpublished # 1988 # As referenced in the Stuttgart ECP database/website # # ## Stuttgart RLC ECP # Fuentealba, Patricio, Preuss, Heinzwerner, Stoll, Hermann, Szentpály, # László Von # A proper account of core-polarization with pseudopotentials: single # valence-electron alkali compounds # Chem. Phys. Lett., 89, 418-422 (1982) # 10.1016/0009-2614(82)80012-2 # # Be,Mg,Ca,Sr,Ba # ## DZ Double Zeta Basis Set designed for an ECP # Poppe, J. # unpublished # As referenced in the Stuttgart ECP database/website # # Fuentealba, P. # unpublished # 1988 # As referenced in the Stuttgart ECP database/website # # ## Stuttgart RLC ECP # Fuentealba, P, Szentpaly, L von, Preuss, H, Stoll, H # Pseudopotential calculations for alkaline-earth atoms # J. Phys. B-At. Mol. Phys., 18, 1287-1296 (1985) # 10.1088/0022-3700/18/7/010 # # B-F,Al-Cl,Ge-Br,Sn-I # ## DZ Double Zeta Basis Set designed for an ECP # Bergner, Andreas, Dolg, Michael, Küchle, Wolfgang, Stoll, Hermann, # Preuß, Heinzwerner # Ab initio energy-adjusted pseudopotentials for elements of groups # 13-17 # Mol. Phys., 80, 1431-1441 (1993) # 10.1080/00268979300103121 # # ## Stuttgart RLC ECP # Bergner, Andreas, Dolg, Michael, Küchle, Wolfgang, Stoll, Hermann, # Preuß, Heinzwerner # Ab initio energy-adjusted pseudopotentials for elements of groups # 13-17 # Mol. Phys., 80, 1431-1441 (1993) # 10.1080/00268979300103121 # # Ne,Ar,Kr,Xe # ## DZ Double Zeta Basis Set designed for an ECP # Nicklass, Andreas, Dolg, Michael, Stoll, Hermann, Preuss, Heinzwerner # Ab initio energy‐adjusted pseudopotentials for the noble gases Ne # through Xe: Calculation of atomic dipole and quadrupole # polarizabilities # J. Chem. Phys., 102, 8942-8952 (1995) # 10.1063/1.468948 # # ## Stuttgart RLC ECP # Nicklass, Andreas, Dolg, Michael, Stoll, Hermann, Preuss, Heinzwerner # Ab initio energy‐adjusted pseudopotentials for the noble gases Ne # through Xe: Calculation of atomic dipole and quadrupole # polarizabilities # J. Chem. Phys., 102, 8942-8952 (1995) # 10.1063/1.468948 # # Zn # ## DZ Double Zeta Basis Set designed for an ECP # (...no reference...) # # ## Stuttgart RLC ECP # Igel-Mann, Gundrun # Semiempirische Pseudopotentiale : Unters. an Hauptgruppenelementen u. # Nebengruppenelementen mit abgeschlossener d-Schale # Doktorarbeit, Institut für Theoretische Chemie, Universität Stuttgart # As referenced in the Stuttgart ECP database/website # # Ga,In # ## DZ Double Zeta Basis Set designed for an ECP # Bergner, Andreas, Dolg, Michael, Küchle, Wolfgang, Stoll, Hermann, # Preuß, Heinzwerner # Ab initio energy-adjusted pseudopotentials for elements of groups # 13-17 # Mol. Phys., 80, 1431-1441 (1993) # 10.1080/00268979300103121 # # ## Stuttgart RLC ECP # Leininger, Thierry, Berning, Andreas, Nicklass, Andreas, Stoll, # Hermann, Werner, Hans-Joachim, Flad, Heinz-Jürgen # Spin-orbit interaction in heavy group 13 atoms and TlAr # Chemical Physics, 217, 19-27 (1997) # 10.1016/s0301-0104(97)00043-8 # # Bergner, Andreas, Dolg, Michael, Küchle, Wolfgang, Stoll, Hermann, # Preuß, Heinzwerner # Ab initio energy-adjusted pseudopotentials for elements of groups # 13-17 # Mol. Phys., 80, 1431-1441 (1993) # 10.1080/00268979300103121 # # Rb # ## DZ Double Zeta Basis Set designed for an ECP # Poppe, J. # unpublished # As referenced in the Stuttgart ECP database/website # # Fuentealba, P. # unpublished # 1988 # As referenced in the Stuttgart ECP database/website # # ## Stuttgart RLC ECP # Szentpály, László Von, Fuentealba, Patricio, Preuss, Heinzwerner, # Stoll, Hermann # Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed # alkali dimer ions # Chem. Phys. Lett., 93, 555-559 (1982) # 10.1016/0009-2614(82)83728-7 # # Fuentealba, P., Stoll, H., Szentpály, L. Von, Schwerdtfeger, P., # Preuss, H. # On the reliability of semi-empirical pseudopotentials: simulation of # Hartree-Fock and Dirac-Fock results # J. Phys. B, 16, L323-L328 (1983) # 10.1088/0022-3700/16/11/001 # # Cs # ## DZ Double Zeta Basis Set designed for an ECP # Poppe, J. # unpublished # As referenced in the Stuttgart ECP database/website # # Fuentealba, P. # unpublished # 1988 # As referenced in the Stuttgart ECP database/website # # ## Stuttgart RLC ECP # Szentpály, László Von, Fuentealba, Patricio, Preuss, Heinzwerner, # Stoll, Hermann # Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed # alkali dimer ions # Chem. Phys. Lett., 93, 555-559 (1982) # 10.1016/0009-2614(82)83728-7 # # Hg-Rn # ## DZ Double Zeta Basis Set designed for an ECP # Küchle, W., Dolg, M., Stoll, H., Preuss, H. # Ab initiopseudopotentials for Hg through Rn # Mol. Phys., 74, 1245-1263 (1991) # 10.1080/00268979100102941 # # ## Stuttgart RLC ECP # Küchle, W., Dolg, M., Stoll, H., Preuss, H. # Ab initiopseudopotentials for Hg through Rn # Mol. Phys., 74, 1245-1263 (1991) # 10.1080/00268979100102941 # # Ac-Lr # ## DZ Double Zeta Basis Set designed for an ECP # (...no reference...) # # ## Stuttgart RLC ECP # (...no reference...) # # # basis "Li_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Li S 3.0473270 0.0065550 0.6035790 -0.1404010 0.0691380 0.6237560 Li S 0.0265020 1.0000000 Li P 0.8371580 0.0435070 0.1719410 0.2296490 0.0520790 0.5629490 Li P 0.0191720 1.0000000 end ecp "Li_stuttgart rlc" Li nelec 2 Li ul 2 1.000000000 0.000000000 Li S 2 1.276000000 5.786000000 Li P 2 1.607000000 -1.065000000 end basis "Be_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Be S 1.1106443 -0.1718890 0.3714650 0.1291580 0.1326780 0.6148590 Be S 0.0477510 1.0000000 Be P 2.8845777 0.0315250 0.7801440 0.1438880 0.2200610 0.4846120 Be P 0.0664070 1.0000000 end ecp "Be_stuttgart rlc" Be nelec 2 Be ul 2 1.000000000 0.000000000 Be S 2 2.653000000 13.325000000 Be P 2 3.120000000 -1.574000000 end basis "B_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] B S 1.6905600 -0.2722080 0.9836660 0.2011280 0.2569790 0.5777630 B S 0.0950380 1.0000000 B P 5.3999130 0.0349410 1.2712170 0.1868340 0.3619090 0.4684630 B P 0.1076610 1.0000000 end ecp "B_stuttgart rlc" B nelec 2 B ul 2 1.000000000 0.000000000 B S 2 4.506100000 23.992960000 B P 2 5.229500000 -1.766724000 B D 2 0.010800000 -0.001754000 end basis "C_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] C S 2.2631010 0.4965480 1.7731860 -0.4223910 0.4086190 -0.5993560 C S 0.1391750 1.0000000 C P 8.3830250 -0.0385440 1.9931320 -0.2031850 0.5595430 -0.4981760 C P 0.1561260 1.0000000 end ecp "C_stuttgart rlc" C nelec 2 C ul 2 1.000000000 0.000000000 C S 2 6.401052000 33.121638000 C P 2 7.307747000 -1.986257000 C D 2 5.961796000 -9.454318000 end basis "N_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] N S 32.6568390 -0.0137940 4.5891890 0.1291290 0.7062510 -0.5680940 N S 0.2163990 1.0000000 N P 12.1469740 -0.0412960 2.8842650 -0.2140090 0.8085640 -0.5027830 N P 0.2221630 1.0000000 end ecp "N_stuttgart rlc" N nelec 2 N ul 2 1.000000000 0.000000000 N S 2 7.977232000 38.533831000 N P 2 10.183854000 -2.550810000 N D 2 11.559947000 -2.995545000 end basis "O_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] O S 47.1055180 -0.0144080 5.9113460 0.1295680 0.9764830 -0.5631180 O S 0.2960700 1.0000000 O P 16.6922190 0.0448560 3.9007020 0.2226130 1.0782530 0.5001880 O P 0.2841890 1.0000000 O P 0.0702000 1.0000000 end ecp "O_stuttgart rlc" O nelec 2 O ul 2 1.000000000 0.000000000 O S 2 10.445670000 50.771069000 O P 2 18.045174000 -4.903551000 O D 2 8.164798000 -3.312124000 end basis "F_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] F S 51.6427630 0.0085660 9.4142770 -0.1530090 1.2141230 0.5898350 F S 0.3700810 1.0000000 F P 22.3008300 0.0518510 4.9545730 0.2372870 1.3423110 0.5076660 F P 0.3465300 1.0000000 F P 0.0847720 1.0000000 end ecp "F_stuttgart rlc" F nelec 2 F ul 2 1.000000000 0.000000000 F S 2 22.350400000 102.597952000 2 11.175200000 19.049663000 F P 2 26.476800000 -15.143960000 2 13.238400000 2.802921000 F D 2 0.031600000 -0.001863000 end basis "Ne_stuttgart rlc" #basis SET: (7s,7p,3d,1f) -> [4s,4p,3d,1f] Ne S 612.0024370 -0.0061070 80.9520440 -0.0426030 13.8642010 0.4521960 8.7455260 0.5799560 Ne S 1.9923460 1.0000000 Ne S 0.8008030 1.0000000 Ne S 0.3077740 1.0000000 Ne P 158.3145350 0.0078510 37.3011280 0.0713160 12.7055580 0.2863920 4.5870870 0.7353940 Ne P 1.7356620 1.0000000 Ne P 0.6405530 1.0000000 Ne P 0.2225440 1.0000000 Ne D 4.2748000 1.0000000 Ne D 1.1717000 1.0000000 Ne D 0.3211000 1.0000000 Ne F 2.5795000 1.0000000 end ecp "Ne_stuttgart rlc" Ne nelec 2 Ne ul 2 1.000000000 0.000000000 Ne S 2 31.860162000 112.525435660 2 12.362219000 28.300834540 Ne P 2 21.508034000 -11.126585430 2 12.910447000 3.387549190 Ne D 2 0.850385000 -0.184089210 end basis "Na_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Na S 2.6033363 0.0088240 0.5172170 -0.1832270 0.0581960 0.6520170 Na S 0.0231410 1.0000000 Na P 0.4992060 0.0185470 0.0792190 0.2762110 0.0299460 0.5870040 Na P 0.0126050 1.0000000 end ecp "Na_stuttgart rlc" Na nelec 10 Na ul 2 1.000000000 0.000000000 Na S 2 1.378000000 10.839000000 Na P 2 0.663900000 2.303000000 Na D 2 0.924900000 -1.777000000 end basis "Mg_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Mg S 2.4257193 0.0267640 0.8226250 -0.2238800 0.1077490 0.6204640 Mg S 0.0394850 1.0000000 Mg P 0.7690470 -0.0366480 0.1886750 0.2431450 0.0751010 0.5547840 Mg P 0.0294970 1.0000000 end ecp "Mg_stuttgart rlc" Mg nelec 10 Mg ul 2 1.000000000 0.000000000 Mg S 2 1.732000000 14.676000000 Mg P 2 1.115000000 5.175700000 Mg D 2 1.203000000 -1.816000000 end basis "Al_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Al S 2.7863370 -0.0464110 1.1436350 0.2744720 0.1700270 -0.6252340 Al S 0.0673240 1.0000000 Al P 0.9837940 0.0520360 0.3582450 -0.1550940 0.1381580 -0.5325840 Al P 0.0449750 1.0000000 end ecp "Al_stuttgart rlc" Al nelec 10 Al ul 2 1.000000000 0.000000000 Al S 2 2.198225000 20.409813000 Al P 2 1.601395000 8.980495000 Al D 2 1.499026000 -1.970411000 end basis "Si_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Si S 4.0143780 -0.0395080 1.3937070 0.2961500 0.2516580 -0.5997520 Si S 0.1001800 1.0000000 Si P 1.1024810 0.0845830 0.5831270 -0.1857480 0.2086750 -0.5548520 Si P 0.0691470 1.0000000 end ecp "Si_stuttgart rlc" Si nelec 10 Si ul 2 1.000000000 0.000000000 Si S 2 2.713621970 26.623318650 Si P 2 1.966879870 10.929953910 Si D 2 2.710016000 -4.669412000 end basis "P_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] P S 6.7223080 -0.0324550 1.6240630 0.2850560 0.3319290 -0.6469140 P S 0.1208190 1.0000000 P P 1.2832210 -0.0559620 0.5997250 0.2863630 0.2277590 0.5522570 P P 0.0844240 1.0000000 end ecp "P_stuttgart rlc" P nelec 10 P ul 2 1.000000000 0.000000000 P S 2 2.940559860 26.532261310 P P 2 2.227712550 11.497210210 P D 2 5.661706000 -16.772780000 end basis "S_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] S S 6.8335180 -0.0438750 2.0777380 0.3198940 0.4191210 -0.6612330 S S 0.1532370 1.0000000 S P 1.8171390 -0.0792270 0.8550700 0.2636710 0.3120530 0.5806820 S P 0.1016870 1.0000000 S P 0.0298100 1.0000000 end ecp "S_stuttgart rlc" S nelec 10 S ul 2 1.000000000 0.000000000 S S 2 3.743891640 37.974819000 S P 2 3.086087440 18.790529310 S D 2 4.862414000 -7.837964000 end basis "Cl_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] Cl S 14.0730760 0.0203450 2.3315650 -0.2892230 0.5071000 0.6303670 Cl S 0.1824330 1.0000000 Cl P 3.3531290 -0.0415520 0.7856860 0.3997480 0.2674540 0.5918290 Cl P 0.0782750 1.0000000 Cl P 0.0154770 1.0000000 end ecp "Cl_stuttgart rlc" Cl nelec 10 Cl ul 2 1.000000000 0.000000000 Cl S 2 6.394300000 33.136632000 2 3.197100000 16.270728000 Cl P 2 5.620700000 24.416993000 2 2.810300000 7.683050000 Cl D 2 5.338100000 -8.587649000 end basis "Ar_stuttgart rlc" #basis SET: (6s,6p,3d,1f) -> [4s,4p,3d,1f] Ar S 174.6696550 0.0025870 12.6957680 0.0623130 2.9178340 -1.0421580 Ar S 0.6708400 1.0000000 Ar S 0.2991120 1.0000000 Ar S 0.1314020 1.0000000 Ar P 19.8872210 0.0233460 3.7761720 -0.2246210 1.2115160 1.1375960 Ar P 0.5384990 1.0000000 Ar P 0.2295750 1.0000000 Ar P 0.0951030 1.0000000 Ar D 1.4509000 1.0000000 Ar D 0.4385000 1.0000000 Ar D 0.1325000 1.0000000 Ar F 0.9305000 1.0000000 end ecp "Ar_stuttgart rlc" Ar nelec 10 Ar ul 2 1.000000000 0.000000000 Ar S 2 10.261721000 68.667788010 2 3.952725000 24.042766290 Ar P 2 5.392714000 27.730763310 2 2.699967000 4.045459040 Ar D 2 8.086235000 -8.137476960 2 4.016632000 -1.664528080 Ar F 2 5.208459000 -3.400098450 end basis "K_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] K S 1.1054926 0.0251350 0.2694510 -0.2849110 0.0448520 0.4735740 K S 0.0205690 1.0000000 K P 0.2202780 -0.0644430 0.0516110 0.2701400 0.0222530 0.6012890 K P 0.0098480 1.0000000 end ecp "K_stuttgart rlc" K nelec 18 K ul 2 1.000000000 0.000000000 K S 2 0.853000000 13.564000000 K P 2 0.369600000 2.648000000 K D 2 0.663900000 -4.517000000 end basis "Ca_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Ca S 0.8382650 0.1068310 0.4323130 -0.3872400 0.0651100 0.6454090 Ca S 0.0271070 1.0000000 Ca P 0.3169150 -0.1171340 0.1160180 0.2385410 0.0497080 0.5986320 Ca P 0.0214780 1.0000000 end ecp "Ca_stuttgart rlc" Ca nelec 18 Ca ul 2 1.000000000 0.000000000 Ca S 2 0.898000000 12.466000000 Ca P 2 0.548000000 5.146000000 Ca D 2 1.119000000 -7.709000000 end basis "Zn_stuttgart rlc" #basis SET: (4s,2p) -> [3s,2p] Zn S 1.5727550 0.3138620 1.1989050 -0.5418010 Zn S 0.1488560 1.0000000 Zn S 0.0510160 1.0000000 Zn P 0.1362700 1.0000000 Zn P 0.0415000 1.0000000 end ecp "Zn_stuttgart rlc" Zn nelec 28 Zn ul 2 1.000000000 0.000000000 Zn S 2 1.500000000 14.936800000 2 0.750000000 -2.626600000 Zn P 2 1.500000000 11.432900000 2 0.750000000 -1.493900000 Zn D 2 0.750000000 1.169000000 2 0.375000000 0.370700000 end basis "Ga_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Ga S 3.4847750 0.1143940 1.6858350 -0.3601310 0.1785420 0.6937990 Ga S 0.0678140 1.0000000 Ga P 1.2832310 0.1028340 0.4761630 -0.1408860 0.1556210 -0.4773150 Ga P 0.0542940 1.0000000 end ecp "Ga_stuttgart rlc" Ga nelec 28 Ga ul 2 1.000000000 0.000000000 Ga S 2 5.215960000 203.853972000 Ga P 2 4.308904000 156.103390000 Ga D 2 0.496357000 1.031647000 Ga F 2 1.715170000 -10.673735000 end basis "Ge_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Ge S 3.2312530 0.2221800 1.9475450 -0.5066160 0.2323200 0.7088450 Ge S 0.0866690 1.0000000 Ge P 1.2278050 0.2239500 0.7568560 -0.2291340 0.2043470 -0.5764140 Ge P 0.0677920 1.0000000 end ecp "Ge_stuttgart rlc" Ge nelec 28 Ge ul 2 1.000000000 0.000000000 Ge S 2 4.815409000 149.246579000 Ge P 2 4.169515000 132.844335000 Ge D 2 0.591958000 1.346154000 Ge F 2 1.791770000 -7.044223000 end basis "As_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] As S 3.4314740 0.1481660 1.8968660 -0.4498900 0.2944490 0.6956820 As S 0.1118960 1.0000000 As P 1.2964470 -0.3699540 0.9499710 0.3732140 0.2544210 0.6003040 As P 0.0875930 1.0000000 end ecp "As_stuttgart rlc" As nelec 28 As ul 2 1.000000000 0.000000000 As S 2 3.612625000 53.965620000 As P 2 3.907926000 88.949088000 As D 2 1.926467000 22.420288000 As F 2 1.773434000 -4.704815000 end basis "Se_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] Se S 3.5881800 0.2496300 2.2397110 -0.5814600 0.3437730 0.7289380 Se S 0.1313990 1.0000000 Se P 1.5094270 0.1952710 0.8751060 -0.2539150 0.2908260 -0.5904870 Se P 0.1002210 1.0000000 Se P 0.0325160 1.0000000 end ecp "Se_stuttgart rlc" Se nelec 28 Se ul 2 1.000000000 0.000000000 Se S 2 4.237057000 79.663345000 Se P 2 2.910334000 31.560993000 Se D 2 2.335701000 30.804610000 Se F 2 2.254639000 -6.546875000 end basis "Br_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] Br S 4.7218810 0.1072970 2.2575550 -0.4338020 0.3896080 0.7720430 Br S 0.1471340 1.0000000 Br P 1.8969420 -0.1793950 0.9108990 0.2637290 0.3168550 0.6069520 Br P 0.1095030 1.0000000 Br P 0.0360970 1.0000000 end ecp "Br_stuttgart rlc" Br nelec 28 Br ul 2 1.000000000 0.000000000 Br S 2 5.021800000 61.513721000 2 2.510900000 9.021493000 Br P 2 4.281400000 53.875864000 2 2.140700000 4.629402000 Br D 2 2.880000000 20.849677000 2 1.440000000 2.965444000 Br F 2 2.720700000 -8.161493000 end basis "Kr_stuttgart rlc" #basis SET: (6s,6p,3d,1f) -> [4s,4p,3d,1f] Kr S 35.4029610 0.0204950 15.6650890 -0.0991880 6.2477110 1.0720510 Kr S 2.3942460 1.0000000 Kr S 0.4534890 1.0000000 Kr S 0.1721580 1.0000000 Kr P 23.0290850 0.0056250 9.5030920 -0.0750510 2.8424610 1.0456890 Kr P 0.6892930 1.0000000 Kr P 0.2851360 1.0000000 Kr P 0.1087820 1.0000000 Kr D 0.7379000 1.0000000 Kr D 0.3225000 1.0000000 Kr D 0.1409000 1.0000000 Kr F 0.7052000 1.0000000 end ecp "Kr_stuttgart rlc" Kr nelec 28 Kr ul 2 1.000000000 0.000000000 Kr S 2 5.877718000 73.915693900 2 3.084622000 16.168250800 Kr P 2 5.164110000 58.517691010 2 2.358302000 8.259100730 Kr D 2 3.215362000 33.458227760 2 1.285008000 0.677253310 Kr F 2 4.082869000 -15.158698590 2 1.193960000 -0.174088250 Kr G 2 3.180775000 -6.833158770 end basis "Rb_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Rb S 0.7182880 0.0772200 0.2739780 -0.3446230 0.0323060 0.7263260 Rb S 0.0152320 1.0000000 Rb P 0.1619670 -0.0962530 0.0507710 0.2008450 0.0221330 0.6076980 Rb P 0.0099340 1.0000000 end ecp "Rb_stuttgart rlc" Rb nelec 36 Rb ul 2 1.000000000 0.000000000 Rb S 2 1.012000000 45.272000000 Rb P 2 0.303600000 2.830000000 Rb D 2 0.383800000 -1.975000000 end basis "Sr_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Sr S 0.7917400 0.0835140 0.3161780 -0.4292370 0.0665650 0.5239690 Sr S 0.0269900 1.0000000 Sr P 0.2258250 -0.1673350 0.0956910 0.2554970 0.0420770 0.6116690 Sr P 0.0180770 1.0000000 end ecp "Sr_stuttgart rlc" Sr nelec 36 Sr ul 2 1.000000000 0.000000000 Sr S 2 0.796200000 15.387000000 Sr P 2 0.421200000 5.077000000 Sr D 2 0.492700000 -2.248000000 end basis "In_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] In S 1.5325620 0.2617740 0.9442690 -0.6254060 0.1767330 0.6513040 In S 0.0643430 1.0000000 In P 0.6414740 0.2111030 0.3427390 -0.2430290 0.1095460 -0.5601910 In P 0.0389580 1.0000000 end ecp "In_stuttgart rlc" In nelec 46 In ul 2 1.000000000 0.000000000 In S 2 1.435091000 29.165219000 2 0.695805000 -4.190806000 In P 2 1.440832000 36.990542000 2 0.701392000 -3.365820000 In D 2 0.961236000 20.000531000 In F 2 0.884369000 -6.019092000 end basis "Sn_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Sn S 1.6003220 0.6357680 1.1663410 -1.0762620 0.2397610 0.6085820 Sn S 0.0872370 1.0000000 Sn P 2.1046770 0.0789500 1.3710940 -0.1911590 0.2013930 0.5425460 Sn P 0.0659950 1.0000000 end ecp "Sn_stuttgart rlc" Sn nelec 46 Sn ul 2 1.000000000 0.000000000 Sn S 2 1.969725000 67.925347000 2 0.972375000 -7.478546000 Sn P 2 1.999210000 56.602880000 2 0.999042000 -2.161776000 Sn D 2 0.500361000 2.576336000 Sn F 2 1.230880000 -10.109253000 end basis "Sb_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Sb S 2.2207990 0.2567130 1.2678380 -0.6690110 0.2609560 0.6464600 Sb S 0.1000660 1.0000000 Sb P 2.1493490 0.1089150 1.4342120 -0.2513970 0.2426310 0.5739470 Sb P 0.0834160 1.0000000 end ecp "Sb_stuttgart rlc" Sb nelec 46 Sb ul 2 1.000000000 0.000000000 Sb S 2 2.491091000 68.427938000 2 1.341575000 -4.398631000 Sb P 2 2.143864000 63.965469000 2 0.585503000 -0.578726000 Sb D 2 0.795401000 7.803661000 Sb F 2 1.609251000 -14.517687000 end basis "Te_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] Te S 2.4712220 0.2419560 1.5099950 -0.6004880 0.2546770 0.7635220 Te S 0.1026310 1.0000000 Te P 2.3887340 0.1581810 1.6441650 -0.3249320 0.2899730 0.5856550 Te P 0.0967530 1.0000000 Te P 0.0297670 1.0000000 end ecp "Te_stuttgart rlc" Te nelec 46 Te ul 2 1.000000000 0.000000000 Te S 2 2.923794000 50.083805000 2 1.152754000 1.968140000 Te P 2 2.603086000 119.820702000 2 0.985448000 -2.039048000 Te D 2 1.435019000 37.757214000 Te F 2 1.939270000 -17.864641000 end basis "I_stuttgart rlc" #basis SET: (4s,5p) -> [2s,3p] I S 2.1227650 1.1040280 1.7704810 -1.5353260 0.3130840 0.7516030 I S 0.1240710 1.0000000 I P 2.4328870 0.4422320 2.1372490 -0.5838090 0.3145460 0.6266060 I P 0.1049450 1.0000000 I P 0.0326410 1.0000000 end ecp "I_stuttgart rlc" I nelec 46 I ul 2 1.000000000 0.000000000 I S 2 3.51120000 83.11386300 2 1.75560000 5.20187600 I P 2 2.96880000 82.81110900 2 1.48440000 3.37968200 I D 2 1.90660000 10.30427700 2 0.95330000 7.58803200 I F 2 2.30750000 -21.47793600 end basis "Xe_stuttgart rlc" #basis SET: (6s,6p,3d,1f) -> [4s,4p,3d,1f] Xe S 7.8580150 0.0599280 3.4957720 -0.6490760 1.7588690 1.5298140 Xe S 0.3147450 1.0000000 Xe S 0.1511600 1.0000000 Xe S 0.0712260 1.0000000 Xe P 3.2145230 0.2110050 1.8849440 -0.7126740 0.4488760 1.2280800 Xe P 0.2122320 1.0000000 Xe P 0.1001150 1.0000000 Xe P 0.0469790 1.0000000 Xe D 0.4460000 1.0000000 Xe D 0.2322000 1.0000000 Xe D 0.1208000 1.0000000 Xe F 0.5157000 1.0000000 end ecp "Xe_stuttgart rlc" Xe nelec 46 Xe ul 2 1.000000000 0.000000000 Xe S 2 3.940263000 122.763829340 2 2.277264000 8.308851150 Xe P 2 3.028373000 68.823004370 2 1.394319000 3.646742230 Xe D 2 2.122605000 23.652078540 2 0.798669000 3.258441130 Xe F 2 6.164360000 -47.703198760 2 1.542374000 -6.541139910 Xe G 2 1.847892000 -7.105850600 end basis "Cs_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Cs S 0.3974310 0.2396470 0.2297960 -0.5541720 0.0365350 0.2513590 Cs S 0.0189010 1.0000000 Cs P 0.1239000 -0.1309060 0.0522810 0.1313700 0.0218970 0.6195840 Cs P 0.0095740 1.0000000 end ecp "Cs_stuttgart rlc" Cs nelec 54 Cs ul 2 1.000000000 0.000000000 Cs S 2 1.160000000 303.500000000 Cs P 2 0.244700000 2.930000000 Cs D 2 0.242700000 -1.138000000 end basis "Ba_stuttgart rlc" #basis SET: (4s,4p) -> [2s,2p] Ba S 0.4928470 0.2289670 0.2828440 -0.5810350 0.0448740 0.6673080 Ba S 0.0205860 1.0000000 Ba P 0.1537520 -0.2715930 0.0809870 0.3542340 0.0325660 0.6642640 Ba P 0.0142380 1.0000000 end ecp "Ba_stuttgart rlc" Ba nelec 54 Ba ul 2 1.000000000 0.000000000 Ba S 2 0.635600000 16.710000000 Ba P 2 0.321400000 4.874000000 Ba D 2 0.240300000 -0.842700000 end basis "Hg_stuttgart rlc" #basis SET: (4s,4p,1d) -> [2s,2p,1d] Hg S 1.3548420 0.2364940 0.8288920 -0.5996280 0.1339320 0.8463050 Hg S 0.0510170 1.0000000 Hg P 1.0001460 0.1449540 0.8664530 -0.2049710 0.1182060 0.4903010 Hg P 0.0351550 1.0000000 Hg D 0.1900000 1.0000000 end ecp "Hg_stuttgart rlc" Hg nelec 78 Hg ul 2 1.000000000 0.000000000 Hg S 2 0.227210000 -0.696178000 2 1.657530000 27.758105000 2 10.000248000 48.780475000 Hg P 2 0.398377000 -2.735811000 2 0.647307000 8.575637000 Hg D 2 0.217999000 -0.013118000 2 0.386058000 2.792862000 Hg F 2 0.500000000 -2.635164000 Hg G 2 0.800756000 -13.393716000 end basis "Tl_stuttgart rlc" #basis SET: (4s,4p,1d) -> [2s,2p,1d] Tl S 1.4633390 0.4254620 0.9909960 -0.8297730 0.1632550 0.8324440 Tl S 0.0608020 1.0000000 Tl P 1.3425020 0.0971080 0.9939890 -0.1932540 0.1496930 0.5147750 Tl P 0.0456120 1.0000000 Tl D 0.1500000 1.0000000 end ecp "Tl_stuttgart rlc" Tl nelec 78 Tl ul 2 1.000000000 0.000000000 Tl S 2 0.326238000 -1.016498000 2 1.977541000 51.707959000 2 10.000000000 73.186683000 Tl P 2 0.543063000 -2.962673000 2 1.032140000 19.730431000 Tl D 2 0.354817000 2.772690000 2 0.709633000 -3.979439000 Tl F 2 0.689156000 -4.426786000 Tl G 2 0.820617000 -12.270540000 end basis "Pb_stuttgart rlc" #basis SET: (4s,4p,1d) -> [2s,2p,1d] Pb S 1.3051750 1.0104020 1.1352820 -1.4023550 0.2027710 0.7933720 Pb S 0.0817960 1.0000000 Pb P 1.4416840 0.1456260 0.9771430 -0.3198630 0.1945050 0.5536900 Pb P 0.0627100 1.0000000 Pb D 0.1700000 1.0000000 end ecp "Pb_stuttgart rlc" Pb nelec 78 Pb ul 2 1.000000000 0.000000000 Pb S 2 0.529161000 -1.873342000 2 1.456727000 20.860797000 2 9.999911000 97.587955000 Pb P 2 0.678119000 -7.768209000 2 1.249013000 51.719254000 Pb D 2 0.307446000 1.300760000 2 0.744930000 2.640822000 Pb F 2 0.848699000 -5.706056000 Pb G 2 0.999941000 -7.484184000 end basis "Bi_stuttgart rlc" #basis SET: (4s,4p,1d) -> [2s,2p,1d] Bi S 1.4253880 0.0760080 0.9849140 -0.4574080 0.2525140 0.7021840 Bi S 0.1006190 1.0000000 Bi P 1.5172830 0.3466820 1.2533070 -0.5133130 0.2079490 0.6484570 Bi P 0.0694330 1.0000000 Bi D 0.1700000 1.0000000 end ecp "Bi_stuttgart rlc" Bi nelec 78 Bi ul 2 1.000000000 0.000000000 Bi S 2 0.161152000 -0.161988000 2 1.509835000 14.031690000 2 10.000000000 122.047401000 Bi P 2 0.760490000 -6.188526000 2 1.426415000 51.045868000 Bi D 2 0.780226000 20.535804000 2 0.260075000 -0.136196000 Bi F 2 0.973608000 -6.414226000 Bi G 2 1.088195000 -6.656064000 end basis "Po_stuttgart rlc" #basis SET: (4s,5p,1d) -> [2s,3p,1d] Po S 1.9570300 0.3567870 1.2992660 -0.8254650 0.2844790 0.8602430 Po S 0.0994230 1.0000000 Po P 1.7311350 0.1738230 1.2821620 -0.3364260 0.2354460 0.6932420 Po P 0.0722990 1.0000000 Po P 0.0202070 1.0000000 Po D 0.2100000 1.0000000 end ecp "Po_stuttgart rlc" Po nelec 78 Po ul 2 1.000000000 0.000000000 Po S 2 0.922386000 -4.159304000 2 1.781915000 33.830354000 2 10.000000000 146.339101000 Po P 2 0.724291000 -4.125311000 2 1.363860000 35.007078000 Po D 2 0.476979000 1.206518000 2 0.953957000 13.356125000 Po F 2 1.075454000 -6.775174000 Po G 2 1.122096000 -5.515441000 end basis "At_stuttgart rlc" #basis SET: (4s,5p,1d) -> [2s,3p,1d] At S 1.9624200 0.5190180 1.3873590 -1.0256140 0.2962310 0.9535080 At S 0.1041270 1.0000000 At P 2.2021380 0.0634430 1.3387910 -0.1945740 0.2620810 0.6511040 At P 0.0962680 1.0000000 At P 0.0378490 1.0000000 At D 0.2300000 1.0000000 end ecp "At_stuttgart rlc" At nelec 78 At ul 2 1.000000000 0.000000000 At S 2 0.922386000 -5.528461000 2 1.781915000 39.568869000 2 10.000000000 170.711386000 At P 2 0.724291000 -2.295387000 2 1.363860000 25.492920000 At D 2 0.635972000 4.865107000 2 1.271943000 14.579413000 At F 2 1.154108000 -6.857867000 At G 2 1.345115000 -7.613039000 end basis "Rn_stuttgart rlc" #basis SET: (4s,4p,1d) -> [2s,2p,1d] Rn S 1.9783250 0.6789880 1.5140330 -1.1841590 0.3246540 0.9210860 Rn S 0.1273660 1.0000000 Rn P 2.0310950 0.2320400 1.6561220 -0.3545180 0.2983650 0.6651200 Rn P 0.1032220 1.0000000 Rn D 0.2600000 1.0000000 end ecp "Rn_stuttgart rlc" Rn nelec 78 Rn ul 2 1.000000000 0.000000000 Rn S 2 0.922386000 -5.019005000 2 1.781915000 37.036790000 2 10.804601000 195.103308000 Rn P 2 0.724291000 -1.966481000 2 1.363860000 23.464059000 Rn D 2 0.769400000 7.483457000 2 1.538800000 9.361900000 Rn F 2 1.213897000 -6.763150000 Rn G 2 1.576469000 -9.915662000 end basis "Ac_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Ac S 22.1940300 0.0005820 5.1618960 -0.2274570 3.4412640 1.1136920 2.2941760 -1.3602950 Ac S 1.5294510 1.0000000 Ac S 0.3858870 1.0000000 Ac S 0.1023360 1.0000000 Ac S 0.0409150 1.0000000 Ac P 15.5815980 0.0023080 10.2112020 -0.0094080 4.2944280 0.0724550 1.9233260 -0.2925100 Ac P 0.4718650 1.0000000 Ac P 0.2073300 1.0000000 Ac P 0.0613570 1.0000000 Ac P 0.0230620 1.0000000 Ac D 4.4321410 0.0035050 1.7006940 -0.0472170 1.0747940 0.0081990 Ac D 0.3492750 1.0000000 Ac D 0.1349570 1.0000000 Ac D 0.0473780 1.0000000 Ac F 2.1578980 0.3431490 0.7499590 0.4469380 0.2244120 0.4292070 Ac F 0.0557480 1.0000000 Ac F 0.0071560 1.0000000 Ac G 0.5100000 1.0000000 Ac G 0.1800000 1.0000000 end ecp "Ac_stuttgart rlc" Ac nelec 78 Ac ul 2 1.000000000 0.000000000 Ac S 2 4.063653000 113.054397000 2 1.883995000 17.083233000 2 0.886567000 -2.666615000 Ac P 2 3.986181000 115.937655000 2 2.000160000 18.329978000 2 0.960841000 1.307434000 Ac D 2 4.147972000 60.863740000 2 2.234563000 29.382289000 2 0.913695000 6.969850000 Ac F 2 3.998938000 48.646071000 2 1.998840000 -29.410160000 2 0.995641000 2.553106000 Ac G 2 2.858599000 -25.140209000 2 0.887502000 -0.341970000 end basis "Th_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Th S 10.5166570 0.0330960 7.0109060 -0.2339080 4.6738090 0.5198480 1.8620810 -1.0189420 Th S 0.5373270 1.0000000 Th S 0.2614820 1.0000000 Th S 0.0682570 1.0000000 Th S 0.0275220 1.0000000 Th P 15.8728110 0.0015590 10.5818740 -0.0069170 3.9249540 0.1150440 2.2082920 -0.3349900 Th P 0.4929470 1.0000000 Th P 0.2151610 1.0000000 Th P 0.0545080 1.0000000 Th P 0.0143650 1.0000000 Th D 6.0714120 0.0017310 1.9840490 -0.0398500 0.4607160 0.2696270 Th D 0.2185020 1.0000000 Th D 0.0987470 1.0000000 Th D 0.0418720 1.0000000 Th F 2.2991460 0.3237190 1.0205490 0.3795530 0.4433930 0.3340230 Th F 0.1862010 1.0000000 Th F 0.0715740 1.0000000 Th G 0.5200000 1.0000000 Th G 0.2200000 1.0000000 end ecp "Th_stuttgart rlc" Th nelec 78 Th ul 2 1.000000000 0.000000000 Th S 2 4.063653000 113.326466000 2 1.883995000 15.663755000 2 0.886567000 -2.765902000 Th P 2 3.986181000 115.953483000 2 2.000160000 15.762190000 2 0.960841000 1.378850000 Th D 2 4.147972000 59.747811000 2 2.234563000 17.820683000 2 0.913695000 6.913661000 Th F 2 3.998938000 49.624378000 2 1.998840000 -26.641861000 2 0.995641000 1.762748000 Th G 2 3.166379000 -28.595941000 2 0.860105000 -0.309653000 end basis "Pa_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Pa S 11.3479200 0.0253300 7.0871300 -0.2229290 4.7242860 0.5295950 1.9345370 -1.0268620 Pa S 0.5545750 1.0000000 Pa S 0.2644890 1.0000000 Pa S 0.0617110 1.0000000 Pa S 0.0250180 1.0000000 Pa P 17.4537430 0.0011780 7.6978150 -0.0298850 5.1322690 0.0983920 2.1613490 -0.2977200 Pa P 0.5246520 1.0000000 Pa P 0.2265150 1.0000000 Pa P 0.0531380 1.0000000 Pa P 0.0137180 1.0000000 Pa D 6.7811600 0.0020550 2.2671730 -0.0397730 0.5406500 0.2501230 Pa D 0.2566310 1.0000000 Pa D 0.1138060 1.0000000 Pa D 0.0471060 1.0000000 Pa F 2.1660530 0.3672780 0.9571210 0.4121360 0.4186070 0.3133340 Pa F 0.1770450 1.0000000 Pa F 0.0673510 1.0000000 Pa G 0.7000000 1.0000000 Pa G 0.2000000 1.0000000 end ecp "Pa_stuttgart rlc" Pa nelec 78 Pa ul 2 1.000000000 0.000000000 Pa S 2 4.063653000 113.294844000 2 1.883995000 15.513863000 2 0.886567000 -3.143943000 Pa P 2 3.986181000 115.895288000 2 2.000160000 15.486291000 2 0.960841000 0.976283000 Pa D 2 4.147972000 59.669213000 2 2.234563000 17.343726000 2 0.913695000 6.444698000 Pa F 2 3.998938000 51.677083000 2 1.998840000 -22.941290000 2 0.995641000 0.450258000 Pa G 2 3.480650000 -31.873318000 2 0.860105000 -0.311399000 end basis "U_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] U S 12.1252530 0.0219210 7.1615450 -0.2251600 4.7748360 0.5602990 2.0116930 -1.0712090 U S 0.5868520 1.0000000 U S 0.2791150 1.0000000 U S 0.0633720 1.0000000 U S 0.0256110 1.0000000 U P 17.2547700 0.0013980 7.7353560 -0.0333460 5.1558780 0.1105780 2.2416700 -0.3172680 U P 0.5818580 1.0000000 U P 0.2679080 1.0000000 U P 0.0834420 1.0000000 U P 0.0321300 1.0000000 U D 4.8410700 0.0057310 2.1601620 -0.0572360 0.5756300 0.2388280 U D 0.2781360 1.0000000 U D 0.1248790 1.0000000 U D 0.0515480 1.0000000 U F 2.4364410 0.3550110 1.1446820 0.4008460 0.5296930 0.3046790 U F 0.2405960 1.0000000 U F 0.1018670 1.0000000 U G 1.1800000 1.0000000 U G 0.4200000 1.0000000 end ecp "U_stuttgart rlc" U nelec 78 U ul 2 1.000000000 0.000000000 U S 2 4.063653000 112.920103000 2 1.883995000 15.647500000 2 0.886567000 -3.689971000 U P 2 3.986181000 118.758016000 2 2.000160000 15.077228000 2 0.960841000 0.556720000 U D 2 4.147972000 60.855892000 2 2.234563000 29.280047000 2 0.913695000 4.998029000 U F 2 3.998938000 49.924035000 2 1.998840000 -24.674042000 2 0.995641000 1.389480000 U G 2 3.817422000 -36.040977000 2 0.262501000 -0.090511000 end basis "Np_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Np S 13.4609030 0.0196310 7.7809600 -0.1612090 4.6203520 0.5363840 2.0983940 -1.1202000 Np S 0.6129150 1.0000000 Np S 0.2909640 1.0000000 Np S 0.0643400 1.0000000 Np S 0.0259310 1.0000000 Np P 12.7691190 0.0063010 8.5105620 -0.0368350 5.1851320 0.1181380 2.3558060 -0.3255550 Np P 0.5770820 1.0000000 Np P 0.2463730 1.0000000 Np P 0.0549020 1.0000000 Np P 0.0138670 1.0000000 Np D 4.7617310 0.0071940 2.3097960 -0.0585300 0.6076910 0.2470820 Np D 0.2879910 1.0000000 Np D 0.1274170 1.0000000 Np D 0.0521610 1.0000000 Np F 2.6460180 0.3411570 1.3025000 0.4007460 0.6025570 0.3174910 Np F 0.2624020 1.0000000 Np F 0.1011290 1.0000000 Np G 1.3100000 1.0000000 Np G 0.3700000 1.0000000 end ecp "Np_stuttgart rlc" Np nelec 78 Np ul 2 1.000000000 0.000000000 Np S 2 4.063653000 112.934860000 2 1.883995000 15.549432000 2 0.886567000 -4.135857000 Np P 2 3.986181000 118.823594000 2 2.000160000 15.280487000 2 0.960841000 0.023696000 Np D 2 4.147972000 60.813401000 2 2.234563000 28.992308000 2 0.913695000 4.444990000 Np F 2 3.998938000 49.540431000 2 1.998840000 -25.566757000 2 0.995641000 1.888886000 Np G 2 4.201531000 -39.834114000 2 0.345078000 -0.141655000 end basis "Pu_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Pu S 12.9393940 0.0087160 6.6453900 -0.2082290 4.4293300 0.7092390 2.2320720 -1.2462920 Pu S 0.6322700 1.0000000 Pu S 0.3002480 1.0000000 Pu S 0.0654080 1.0000000 Pu S 0.0262790 1.0000000 Pu P 13.4448440 0.0021300 8.9625080 -0.0142420 4.1465400 0.1946170 2.6559140 -0.4186030 Pu P 0.5957420 1.0000000 Pu P 0.2535360 1.0000000 Pu P 0.0557050 1.0000000 Pu P 0.0139630 1.0000000 Pu D 4.4260630 0.0114530 2.5068130 -0.0617940 0.6223960 0.2690650 Pu D 0.2853480 1.0000000 Pu D 0.1234910 1.0000000 Pu D 0.0502340 1.0000000 Pu F 2.8431700 0.3069440 1.4979210 0.3911510 0.7130630 0.3304900 Pu F 0.3127230 1.0000000 Pu F 0.1204860 1.0000000 Pu G 1.5900000 1.0000000 Pu G 0.4500000 1.0000000 end ecp "Pu_stuttgart rlc" Pu nelec 78 Pu ul 2 1.000000000 0.000000000 Pu S 2 4.063653000 113.806678000 2 1.883995000 16.000761000 2 0.886567000 -4.839949000 Pu P 2 3.986181000 118.769014000 2 2.000160000 15.005465000 2 0.960841000 -0.445820000 Pu D 2 4.147972000 60.838015000 2 2.234563000 29.140991000 2 0.913695000 3.925573000 Pu F 2 3.998938000 49.578334000 2 1.998840000 -25.370992000 2 0.995641000 1.929965000 Pu G 2 3.479904000 -32.535111000 2 0.163718000 0.235917000 end basis "Am_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Am S 8.0784100 -0.1888230 5.3856070 0.6640350 3.5904040 -0.1589370 2.3936030 -1.0980600 Am S 0.8842150 1.0000000 Am S 0.3796470 1.0000000 Am S 0.0706530 1.0000000 Am S 0.0285350 1.0000000 Am P 13.1928620 0.0023030 8.7943810 -0.0161990 4.1701030 0.2273360 2.7798220 -0.4524170 Am P 0.6207000 1.0000000 Am P 0.2625320 1.0000000 Am P 0.0565640 1.0000000 Am P 0.0140170 1.0000000 Am D 4.7379970 0.0096180 2.5473960 -0.0597000 0.6685140 0.2456710 Am D 0.3095740 1.0000000 Am D 0.1342570 1.0000000 Am D 0.0538380 1.0000000 Am F 15.8487130 0.0051350 2.9128810 0.3509070 1.3806330 0.4442870 Am F 0.5687520 1.0000000 Am F 0.2032570 1.0000000 Am G 1.7100000 1.0000000 Am G 0.5100000 1.0000000 end ecp "Am_stuttgart rlc" Am nelec 78 Am ul 2 1.000000000 0.000000000 Am S 2 4.063653000 153.797169000 2 1.883995000 -10.639855000 2 0.886567000 1.270709000 Am P 2 3.986181000 118.779064000 2 2.000160000 14.955696000 2 0.960841000 -1.046280000 Am D 2 4.147972000 60.833778000 2 2.234563000 29.099489000 2 0.913695000 3.333610000 Am F 2 3.998938000 48.971137000 2 1.998840000 -26.595854000 2 0.995641000 2.477384000 Am G 2 3.940205000 -37.955572000 2 0.174609000 0.249659000 end basis "Cm_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Cm S 10.3780570 0.1489790 6.9194130 -1.0464340 4.6124700 2.6281060 2.9225060 -2.5507410 Cm S 0.6925480 1.0000000 Cm S 0.3252690 1.0000000 Cm S 0.0719370 1.0000000 Cm S 0.0284880 1.0000000 Cm P 13.5512720 0.0029010 9.0334230 -0.0171440 4.2198500 0.2298140 2.8129820 -0.4565430 Cm P 0.6329320 1.0000000 Cm P 0.2674550 1.0000000 Cm P 0.0573670 1.0000000 Cm P 0.0142630 1.0000000 Cm D 4.6918850 0.0099220 2.6067960 -0.0560920 0.6715960 0.2344090 Cm D 0.3058520 1.0000000 Cm D 0.1302170 1.0000000 Cm D 0.0509310 1.0000000 Cm F 14.0677900 0.0098400 3.2430340 0.3505310 1.5613510 0.4651530 Cm F 0.6350000 1.0000000 Cm F 0.2237200 1.0000000 Cm G 2.0000000 1.0000000 Cm G 0.6000000 1.0000000 end ecp "Cm_stuttgart rlc" Cm nelec 78 Cm ul 2 1.000000000 0.000000000 Cm S 2 4.063653000 253.671746000 2 1.883995000 -11.652159000 2 0.886567000 -3.396770000 Cm P 2 3.986181000 118.740486000 2 2.000160000 14.871570000 2 0.960841000 -1.176509000 Cm D 2 4.147972000 60.901023000 2 2.234563000 29.500385000 2 0.913695000 3.206729000 Cm F 2 3.998938000 47.234614000 2 1.998840000 -28.715453000 2 0.995641000 3.783521000 Cm G 2 4.082153000 -39.543894000 2 0.274182000 0.430726000 end basis "Bk_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Bk S 11.1885950 0.1082070 7.4583660 -0.7838590 4.9717790 2.0043850 3.0303410 -2.1197910 Bk S 0.7476860 1.0000000 Bk S 0.3513140 1.0000000 Bk S 0.0755400 1.0000000 Bk S 0.0297670 1.0000000 Bk P 9.1227940 -0.0191240 6.0818630 0.0549250 4.0545750 0.1216600 2.7030500 -0.4251490 Bk P 0.7046200 1.0000000 Bk P 0.2971790 1.0000000 Bk P 0.0607040 1.0000000 Bk P 0.0149380 1.0000000 Bk D 4.9745860 0.0092270 2.7232250 -0.0527810 0.6956860 0.2366330 Bk D 0.3057570 1.0000000 Bk D 0.1261230 1.0000000 Bk D 0.0481280 1.0000000 Bk F 14.4907480 0.0093760 3.1677510 0.3504540 1.5355330 0.4662840 Bk F 0.6321710 1.0000000 Bk F 0.2241100 1.0000000 Bk G 1.9400000 1.0000000 Bk G 0.5800000 1.0000000 end ecp "Bk_stuttgart rlc" Bk nelec 78 Bk ul 2 1.000000000 0.000000000 Bk S 2 4.063653000 203.637829000 2 1.883995000 -11.667761000 2 0.886567000 -2.227776000 Bk P 2 3.986181000 118.715410000 2 2.000160000 14.614616000 2 0.960841000 -2.062679000 Bk D 2 4.147972000 60.829711000 2 2.234563000 29.058027000 2 0.913695000 2.631080000 Bk F 2 3.998938000 49.018886000 2 1.998840000 -26.010171000 2 0.995641000 2.509418000 Bk G 2 4.546792000 -44.641695000 2 0.295253000 0.440153000 end basis "Cf_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Cf S 10.4687000 0.1846040 6.9795690 -1.2965940 4.6527560 3.4178270 3.1020310 -3.2195380 Cf S 0.7821150 1.0000000 Cf S 0.3689890 1.0000000 Cf S 0.0770900 1.0000000 Cf S 0.0303740 1.0000000 Cf P 9.1227940 -0.0202820 6.0818630 0.0638650 4.0545750 0.1004600 2.7030500 -0.4123110 Cf P 0.7322650 1.0000000 Cf P 0.3079780 1.0000000 Cf P 0.0616650 1.0000000 Cf P 0.0150500 1.0000000 Cf D 3.7360750 0.0136870 2.4902140 -0.0690280 0.8888290 0.1565290 Cf D 0.3844070 1.0000000 Cf D 0.1497000 1.0000000 Cf D 0.0531450 1.0000000 Cf F 14.2301040 0.0120850 3.3861670 0.3221160 1.6617850 0.4611230 Cf F 0.6834420 1.0000000 Cf F 0.2416560 1.0000000 Cf G 2.0200000 1.0000000 Cf G 0.6300000 1.0000000 end ecp "Cf_stuttgart rlc" Cf nelec 78 Cf ul 2 1.000000000 0.000000000 Cf S 2 4.063653000 263.527609000 2 1.883995000 -12.595167000 2 0.886567000 -5.520887000 Cf P 2 3.986181000 118.668910000 2 2.000160000 14.422696000 2 0.960841000 -2.426644000 Cf D 2 4.147972000 60.818653000 2 2.234563000 28.989469000 2 0.913695000 2.266591000 Cf F 2 3.998938000 48.415376000 2 1.998840000 -26.421916000 2 0.995641000 2.891692000 Cf G 2 5.232491000 -52.587008000 2 0.243751000 0.352044000 end basis "Es_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Es S 10.6465220 0.1761280 7.0976810 -1.2641950 4.7317870 3.3976820 3.1545250 -3.2554800 Es S 0.8135990 1.0000000 Es S 0.3846960 1.0000000 Es S 0.0786830 1.0000000 Es S 0.0309250 1.0000000 Es P 8.8997400 -0.0294250 5.9331600 0.1152900 3.9554400 0.0081060 2.6369600 -0.3815860 Es P 0.7654780 1.0000000 Es P 0.3208260 1.0000000 Es P 0.0628750 1.0000000 Es P 0.0152460 1.0000000 Es D 4.7675570 0.0133700 2.9571700 -0.0537940 0.7222570 0.2413910 Es D 0.3087550 1.0000000 Es D 0.1244680 1.0000000 Es D 0.0465140 1.0000000 Es F 14.4143500 0.0156580 3.6407300 0.3169930 1.8056490 0.4821520 Es F 0.7412470 1.0000000 Es F 0.2612550 1.0000000 Es G 2.0800000 1.0000000 Es G 0.6500000 1.0000000 end ecp "Es_stuttgart rlc" Es nelec 78 Es ul 2 1.000000000 0.000000000 Es S 2 4.063653000 253.521830000 2 1.883995000 -12.758501000 2 0.886567000 -5.800753000 Es P 2 3.986181000 118.674152000 2 2.000160000 14.342959000 2 0.960841000 -2.994427000 Es D 2 4.147972000 60.844869000 2 2.234563000 29.123412000 2 0.913695000 1.811065000 Es F 2 3.998938000 48.232791000 2 1.998840000 -27.287675000 2 0.995641000 3.320396000 Es G 2 5.674539000 -57.407820000 2 0.271730000 0.393800000 end basis "Fm_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Fm S 10.7588270 0.1814860 7.1725510 -1.2994410 4.7817010 3.4979230 3.1878000 -3.3675860 Fm S 0.8520540 1.0000000 Fm S 0.4054190 1.0000000 Fm S 0.0802740 1.0000000 Fm S 0.0314830 1.0000000 Fm P 7.3672040 -0.0364020 4.9108760 0.2272540 2.9729090 -0.4722210 0.7879560 0.6979440 Fm P 0.3532160 1.0000000 Fm P 0.1181410 1.0000000 Fm P 0.0403570 1.0000000 Fm P 0.0108980 1.0000000 Fm D 4.7916180 0.0146930 3.0489580 -0.0545640 0.7441840 0.2432000 Fm D 0.3165720 1.0000000 Fm D 0.1269570 1.0000000 Fm D 0.0471480 1.0000000 Fm F 14.8061920 0.0183250 3.9000190 0.2950550 1.9457800 0.4932440 Fm F 0.7981540 1.0000000 Fm F 0.2802310 1.0000000 Fm G 2.2100000 1.0000000 Fm G 0.7000000 1.0000000 end ecp "Fm_stuttgart rlc" Fm nelec 78 Fm ul 2 1.000000000 0.000000000 Fm S 2 4.063653000 253.476841000 2 1.883995000 -12.920523000 2 0.886567000 -6.591056000 Fm P 2 3.986181000 118.706857000 2 2.000160000 14.360631000 2 0.960841000 -3.663087000 Fm D 2 4.147972000 60.816163000 2 2.234563000 28.945955000 2 0.913695000 1.400804000 Fm F 2 3.998938000 47.932397000 2 1.998840000 -27.413196000 2 0.995641000 3.464577000 Fm G 2 6.119053000 -62.126836000 2 0.303551000 0.439572000 end basis "Md_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Md S 10.4785060 0.2443880 6.9856710 -1.6753500 4.6571140 4.3401660 3.1047420 -4.0874640 Md S 0.9440160 1.0000000 Md S 0.4613860 1.0000000 Md S 0.0809620 1.0000000 Md S 0.0318010 1.0000000 Md P 7.2938400 -0.0361000 4.8630470 0.2511630 3.0403170 -0.5130490 0.8629920 0.6465640 Md P 0.4227390 1.0000000 Md P 0.1923680 1.0000000 Md P 0.0501460 1.0000000 Md P 0.0040390 1.0000000 Md D 5.3500450 0.0101030 3.0106320 -0.0501600 0.7653980 0.2483860 Md D 0.3203070 1.0000000 Md D 0.1264090 1.0000000 Md D 0.0464610 1.0000000 Md F 15.3181320 0.0202410 4.1456120 0.2721840 2.0723740 0.5039190 Md F 0.8513500 1.0000000 Md F 0.2981560 1.0000000 Md G 2.3000000 1.0000000 Md G 0.7300000 1.0000000 end ecp "Md_stuttgart rlc" Md nelec 78 Md ul 2 1.000000000 0.000000000 Md S 2 4.063653000 303.343129000 2 1.883995000 -13.768663000 2 0.886567000 -9.545129000 Md P 2 3.986181000 118.596770000 2 2.000160000 13.973068000 2 0.960841000 -4.303232000 Md D 2 4.147972000 60.831769000 2 2.234563000 29.009879000 2 0.913695000 0.983959000 Md F 2 3.998938000 47.922929000 2 1.998840000 -27.025078000 2 0.995641000 3.386758000 Md G 2 6.582119000 -67.006765000 2 0.334542000 0.486220000 end basis "No_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] No S 10.5500640 0.2460360 7.0333770 -1.6659760 4.6889170 4.2797680 3.1259450 -4.0009080 No S 0.9136190 1.0000000 No S 0.4335410 1.0000000 No S 0.0705070 1.0000000 No S 0.0277230 1.0000000 No P 7.2126040 -0.0315180 4.8084910 0.2350020 3.0269210 -0.4843320 0.8335940 0.6465870 No P 0.3842610 1.0000000 No P 0.1619280 1.0000000 No P 0.0392760 1.0000000 No P 0.0096540 1.0000000 No D 2.2472690 -0.0290700 0.8464050 0.1094090 0.3358880 0.2305710 No D 0.1253000 1.0000000 No D 0.0466790 1.0000000 No D 0.0173090 1.0000000 No F 16.8637190 0.0231750 4.9464410 0.2204960 2.4231320 0.5148740 No F 0.9882010 1.0000000 No F 0.3418850 1.0000000 No G 2.5600000 1.0000000 No G 0.8200000 1.0000000 end ecp "No_stuttgart rlc" No nelec 78 No ul 2 1.000000000 0.000000000 No S 2 4.063653000 303.281335000 2 1.883995000 -14.016624000 2 0.886567000 -9.935065000 No P 2 3.986181000 118.532926000 2 2.000160000 13.754070000 2 0.960841000 -4.289201000 No D 2 4.147972000 60.919646000 2 2.234563000 29.430159000 2 0.913695000 0.736525000 No F 2 3.998938000 45.875353000 2 1.998840000 -29.564413000 2 0.995641000 4.860161000 No G 2 7.081770000 -72.344985000 2 0.359223000 0.530597000 end basis "Lr_stuttgart rlc" #basis SET: (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g] Lr S 10.1456750 0.3039820 6.7643220 -2.0335410 4.5095480 5.1691290 3.0063650 -4.8520130 Lr S 1.0737890 1.0000000 Lr S 0.5279120 1.0000000 Lr S 0.0858790 1.0000000 Lr S 0.0339150 1.0000000 Lr P 6.9311460 -0.0346010 4.6204770 0.3009700 3.1317520 -0.5515050 0.8384750 0.6690650 Lr P 0.3963410 1.0000000 Lr P 0.1675290 1.0000000 Lr P 0.0625550 1.0000000 Lr P 0.0231000 1.0000000 Lr D 4.6951760 -0.0154400 3.1304290 0.0477220 0.7128390 -0.2309240 Lr D 0.2845060 1.0000000 Lr D 0.1069760 1.0000000 Lr D 0.0376250 1.0000000 Lr F 20.1066180 0.0225040 6.3747990 0.1614720 2.9695080 0.5336010 Lr F 1.2481740 1.0000000 Lr F 0.4429700 1.0000000 Lr G 2.9100000 1.0000000 Lr G 0.9500000 1.0000000 end ecp "Lr_stuttgart rlc" Lr nelec 78 Lr ul 2 1.000000000 0.000000000 Lr S 2 4.063653000 353.224920000 2 1.883995000 -14.710080000 2 0.886567000 -12.359256000 Lr P 2 3.986181000 118.525956000 2 2.000160000 13.723600000 2 0.960841000 -4.443577000 Lr D 2 4.147972000 61.130114000 2 2.234563000 30.326743000 2 0.913695000 0.464219000 Lr F 2 3.998938000 44.051278000 2 1.998840000 -31.822353000 2 0.995641000 6.373566000 Lr G 2 7.539585000 -76.800264000 2 0.400426000 0.583576000 end