6s-Block Double-Zeta Basis Set Archive ====================================== Date: 03 May 2012 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, J. Phys. Chem. A (2009) 113:12638. Basis sets are available from the Dirac web site, http://dirac.chem.sdu.dk. For the 3d core correlating functions, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2012) 131, 1217. DOI: 10.1007/s00214-012-1217-8. Basis sets are available from the Dirac web site, http://dirac.chem.sdu.dk. This archive contains the exponents and the SCF orbital coefficients, given with respect to normalized (spherical or 2-spinor) Gaussian functions, for the basis sets described in the above articles. NOTE: Functions are counted from the function with the smallest exponent to the largest. The SCF exponent sets were generated as follows: * Optimization of the s, p, and d sets separately, on the total energy of the ground state * Optimization of 2 functions for the 6p of Cs followed by reoptimization of the functions for the 3p-5p outer antinodes with the 6p functions included and held fixed, on the total energy of the 6p1 configuration * Optimization of 2 functions for the 6p of Ba along with reoptimization of the functions for the 3p-5p outer antinodes, on the total energy of the 6p2 configuration * Addition of the 5p-correlating d function and reoptimization of the remainder. In all the following descriptions, this is the set referred to as the SCF exponent set. The correlating functions were generated as follows * Functions for the 5s5p, 4d, and 3d shells were optimized in SDCI calculations with excitations out of these shells coupled to J=0. Only the higher angular functions were included in the correlating space (1d and 1f). * The correlating d function for the 6s in Ba was optimized in MR-SDCI calculations with the 6s and 6p orbitals in the active space. The functions for 5p dipole polarization were generated as follows: * A polarizing s function was optimized on the polarizability of the 5p shell with 5p -> ns excitations in the perturbing space. The uncontracted SCF s function (see below) for the 5s was included and its exponent was held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 5s (3rd exponent) was applied to the outer p exponent for the 5p (3rd exponent) to generate a p function. * A polarizing d function was optimized on the polarizability of the 5p shell with 5p -> nd excitations in the perturbing space. The 5p correlating d function was included and its exponent was held fixed. The contractions are taken from SCF calculations on a weighted average of the 6s^n and 6p^n configurations, with a weight ratio of 4:1. The archive is set out as follows. 1. Exponents and SCF coefficients for Dirac-Hartree-Fock wave functions, in order of Z. The large component functions are given first, followed by the small component functions. Both components are labelled with the large component symmetry type, but the primitive functions for the small component are those obtained by restricted kinetic balance from the large component. The spin-orbit components have a "-" label for j=l-1/2 and a "+" label for j=l+1/2. 2. Exponents and SCF coefficients for spin-free modified Dirac-Hartree-Fock wave functions, in order of Z. The large component functions are given first, followed by the pseudo-large component functions, then the Foldy-Wouthuysen transformed large component functions. Note that all components have the same symmetry type. 3. Exponents of 5s5p polarizing functions. 4. Exponents of correlating functions. Basis set construction. ---------------------- For the s elements, the outer core (n-1)s and (n-1)p must be included in the valence. For Ba, the valence np is considered an occupied orbital and is correlated; hence there is an extra correlating d function for Ba. Several different types of basis sets may be constructed by adding primitive functions to the SCF set. These basis sets are described below. NOTE: Functions are counted from the function with the smallest exponent to the largest. 1. Valence and outer core. To the SCF occupied set, add the following: 1st and 3rd s primitives from the SCF set 1st and 3rd p primitives from the SCF set 1st d primitive from the SCF set (correlating d for 5p) Valence correlating d function for Ba (HF + 2s2p1d/2d valence) 2. Core 4d correlation. To basis set 1, add the following: 5th s primitive from the SCF set 5th p primitive from the SCF set 2nd d primitive from the SCF set core correlating 1f function. (HF + 2s2p1d/2d valence + 1s1p1d1f core) 3. Outer core (5s5p) polarization. To any of the above basis sets, add the 1s1p1d polarizing set. Dirac-Hartree-Fock basis sets ============================= ** Cs 133 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 5.6841993E+07 4.7242929E-05 -1.6547569E-05 7.4622815E-06 3.4395388E-06 1.2929641E-06 -2.9688735E-07 2 1.1898018E+07 1.4092808E-04 -4.9512482E-05 2.2344625E-05 1.0294592E-05 3.8700397E-06 -8.8906972E-07 3 3.1323351E+06 3.7022042E-04 -1.3053026E-04 5.8912564E-05 2.7166461E-05 1.0212519E-05 -2.3444651E-06 4 9.2621035E+05 9.2385745E-04 -3.2771864E-04 1.4813240E-04 6.8244897E-05 2.5657299E-05 -5.8961391E-06 5 3.0119580E+05 2.2910035E-03 -8.1783471E-04 3.6968393E-04 1.7062139E-04 6.4144363E-05 -1.4719156E-05 6 1.0570398E+05 5.6832623E-03 -2.0480330E-03 9.2818505E-04 4.2755109E-04 1.6076330E-04 -3.6966101E-05 7 3.9605380E+04 1.4056439E-02 -5.1140997E-03 2.3171290E-03 1.0709362E-03 4.0264858E-04 -9.2328987E-05 8 1.5699828E+04 3.4039977E-02 -1.2617293E-02 5.7453483E-03 2.6462942E-03 9.9526660E-04 -2.2906058E-04 9 6.5368088E+03 7.8408303E-02 -2.9918637E-02 1.3645155E-02 6.3239448E-03 2.3783106E-03 -5.4478850E-04 10 2.8408057E+03 1.6294411E-01 -6.6436877E-02 3.0726290E-02 1.4175028E-02 5.3351389E-03 -1.2297288E-03 11 1.2817276E+03 2.7920338E-01 -1.2862487E-01 6.0363892E-02 2.8228682E-02 1.0629683E-02 -2.4299219E-03 12 5.9755253E+02 3.3072487E-01 -1.9364539E-01 9.5372358E-02 4.4349797E-02 1.6741342E-02 -3.8774945E-03 13 2.8523078E+02 2.0127804E-01 -1.2872066E-01 6.4702614E-02 3.1639848E-02 1.1955476E-02 -2.6760802E-03 14 1.2893213E+02 3.4132709E-02 2.6269736E-01 -1.7813001E-01 -9.2736320E-02 -3.5533462E-02 7.9905671E-03 15 6.4433303E+01 -2.7345067E-03 5.8275253E-01 -5.5176408E-01 -2.9174347E-01 -1.1342280E-01 2.6616219E-02 16 3.2537973E+01 1.5005397E-03 3.0519911E-01 -2.9535928E-01 -1.8937652E-01 -7.5821454E-02 1.6646334E-02 17 1.5089520E+01 -8.2743248E-04 3.0126559E-02 6.9275813E-01 6.2395220E-01 2.7026341E-01 -6.1257883E-02 18 7.7141957E+00 4.0420095E-04 -1.7993389E-03 6.3031768E-01 7.6589052E-01 3.5844044E-01 -8.7944470E-02 19 3.1881423E+00 -1.7155699E-04 4.0914430E-04 6.6868886E-02 -7.1630740E-01 -4.6622208E-01 1.2127117E-01 20 1.5464376E+00 7.9727687E-05 -2.9374093E-04 -6.1429922E-03 -7.6222828E-01 -6.9069360E-01 1.6994987E-01 21 4.3536865E-01 -2.4374255E-05 7.8973757E-05 1.5958746E-03 -4.1348299E-02 7.6519527E-01 -2.2629322E-01 22 1.8805724E-01 1.0858372E-05 -3.0962864E-05 -7.5012666E-04 8.5803255E-03 5.7806246E-01 -3.6534428E-01 23 2.6587420E-02 -2.9561876E-06 8.8226014E-06 1.8846915E-04 -1.9148097E-03 1.3065457E-02 8.0234956E-01 24 1.2233853E-02 1.6089238E-06 -4.8061558E-06 -1.0223914E-04 1.0260940E-03 -4.8240089E-03 3.4434205E-01 2p- 3p- 4p- 5p- 6p- 1 5.6039529E+05 2.9883307E-04 -1.4089148E-04 6.3259182E-05 -2.1445720E-05 3.5254213E-06 2 8.1140369E+04 9.8756531E-04 -4.6623979E-04 2.0944711E-04 -7.0968203E-05 1.1665346E-05 3 1.7688281E+04 3.1117809E-03 -1.4727731E-03 6.6149272E-04 -2.2451738E-04 3.6914193E-05 4 4.9955799E+03 1.0229148E-02 -4.8827327E-03 2.1998913E-03 -7.4450654E-04 1.2235132E-04 5 1.6983662E+03 3.4362738E-02 -1.6599146E-02 7.4808909E-03 -2.5456969E-03 4.1869463E-04 6 6.5661525E+02 1.0467428E-01 -5.2220120E-02 2.3760134E-02 -8.0407584E-03 1.3212311E-03 7 2.7772729E+02 2.5065388E-01 -1.3087664E-01 5.9896006E-02 -2.0493245E-02 3.3725787E-03 8 1.2480816E+02 3.9722924E-01 -2.2187513E-01 1.0383775E-01 -3.5112060E-02 5.7666257E-03 9 5.8347096E+01 3.1409047E-01 -1.1726849E-01 4.5247858E-02 -1.5787116E-02 2.6119440E-03 10 2.7083048E+01 7.8625031E-02 3.4011176E-01 -2.2120364E-01 8.2820315E-02 -1.3749123E-02 11 1.3092754E+01 2.7603963E-04 5.8383161E-01 -4.3500903E-01 1.5603238E-01 -2.5687903E-02 12 6.3197295E+00 1.3499504E-03 2.0921202E-01 8.3535288E-02 -4.3461898E-02 7.2056780E-03 13 2.9854550E+00 -7.3433874E-04 9.6102407E-03 6.9463327E-01 -3.7965712E-01 6.5148668E-02 14 1.3836452E+00 2.2838885E-04 1.6257739E-03 3.7798363E-01 -1.2775307E-01 1.9948659E-02 15 4.7030767E-01 -7.9910010E-05 -3.7163215E-04 2.2896011E-02 6.4441759E-01 -1.2456741E-01 16 1.7620027E-01 2.8595480E-05 1.2293316E-04 -2.0798178E-03 5.0678028E-01 -1.3648766E-01 17 2.7056334E-02 -7.4140420E-06 -3.2122370E-05 4.4622294E-04 2.6803783E-02 5.7672640E-01 18 1.0981630E-02 3.7918877E-06 1.6573975E-05 -2.3007865E-04 -9.6459976E-03 5.0985224E-01 2p+ 3p+ 4p+ 5p+ 6p+ 1 5.6039529E+05 7.0285278E-06 -3.3564156E-06 1.5062147E-06 -5.0396883E-07 8.6034873E-08 2 8.1140369E+04 8.8169597E-05 -4.2336981E-05 1.9105621E-05 -6.3470409E-06 1.0798464E-06 3 1.7688281E+04 7.6574456E-04 -3.6733128E-04 1.6500892E-04 -5.5212370E-05 9.4250590E-06 4 4.9955799E+03 4.8574207E-03 -2.3496866E-03 1.0616640E-03 -3.5295118E-04 6.0062907E-05 5 1.6983662E+03 2.3236349E-02 -1.1339619E-02 5.1123919E-03 -1.7114511E-03 2.9214604E-04 6 6.5661525E+02 8.4936893E-02 -4.2752357E-02 1.9479667E-02 -6.4840375E-03 1.1033918E-03 7 2.7772729E+02 2.2701683E-01 -1.1950741E-01 5.4705171E-02 -1.8388698E-02 3.1413129E-03 8 1.2480816E+02 3.9299013E-01 -2.2271634E-01 1.0447176E-01 -3.4821970E-02 5.9178461E-03 9 5.8347096E+01 3.4365406E-01 -1.5511732E-01 6.5522204E-02 -2.2305204E-02 3.8520077E-03 10 2.7083048E+01 9.9527885E-02 2.8789058E-01 -1.8767391E-01 6.8862402E-02 -1.1937579E-02 11 1.3092754E+01 8.3982683E-04 6.0052557E-01 -4.4766882E-01 1.5905225E-01 -2.6952502E-02 12 6.3197295E+00 1.9802590E-03 2.4784514E-01 1.0600853E-02 -1.3150406E-02 1.7762809E-03 13 2.9854550E+00 -1.0878103E-03 1.4659282E-02 6.7634440E-01 -3.5363679E-01 6.3552713E-02 14 1.3836452E+00 3.6785899E-04 1.9215095E-03 4.3104220E-01 -1.8266736E-01 2.9506604E-02 15 4.7030767E-01 -1.2698232E-04 -4.4460844E-04 3.2949064E-02 5.8489153E-01 -1.1158533E-01 16 1.7620027E-01 4.5669316E-05 1.4940134E-04 -3.4220269E-03 5.7222651E-01 -1.6280449E-01 17 2.7056334E-02 -1.1861843E-05 -3.9289672E-05 7.6344887E-04 4.1818036E-02 5.2504884E-01 18 1.0981630E-02 6.0686656E-06 2.0288931E-05 -3.9292322E-04 -1.5567590E-02 5.6291026E-01 3d- 4d- 1 2.1645954E+03 8.4449626E-04 -3.6492744E-04 2 6.0906281E+02 6.6222879E-03 -2.8968257E-03 3 2.2801564E+02 3.4092878E-02 -1.4925294E-02 4 9.7532260E+01 1.1849217E-01 -5.3147451E-02 5 4.5071264E+01 2.7574915E-01 -1.2342126E-01 6 2.1594120E+01 4.0136290E-01 -1.7356766E-01 7 1.0589427E+01 3.0517417E-01 -5.0284433E-02 8 5.0852429E+00 8.4508505E-02 3.1135316E-01 9 2.3831525E+00 3.3992981E-03 5.1458089E-01 10 1.0677661E+00 4.6353586E-04 2.9361259E-01 11 4.0923587E-01 -1.6957044E-04 3.9336999E-02 3d+ 4d+ 1 2.1645954E+03 5.5146722E-04 -2.3754465E-04 2 6.0906281E+02 5.6062214E-03 -2.4490965E-03 3 2.2801564E+02 3.1401427E-02 -1.3719262E-02 4 9.7532260E+01 1.1353451E-01 -5.0828835E-02 5 4.5071264E+01 2.7002659E-01 -1.2081449E-01 6 2.1594120E+01 4.0103860E-01 -1.7400451E-01 7 1.0589427E+01 3.1240553E-01 -5.8326807E-02 8 5.0852429E+00 8.9237375E-02 2.9983651E-01 9 2.3831525E+00 3.8052818E-03 5.1545263E-01 10 1.0677661E+00 5.0648879E-04 3.0445687E-01 11 4.0923587E-01 -1.7831600E-04 4.2679162E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 5.6841993E+07 -8.7180261E-05 3.0464152E-05 -1.3727304E-05 -6.3318957E-06 -2.3801065E-06 5.4611166E-07 2 1.1898018E+07 -3.2242843E-04 1.1277828E-04 -5.0882723E-05 -2.3422412E-05 -8.8052175E-06 2.0241553E-06 3 3.1323351E+06 -7.7979262E-04 2.7258765E-04 -1.2282087E-04 -5.6666270E-05 -2.1300196E-05 4.8862860E-06 4 9.2621035E+05 -1.7272164E-03 6.0481167E-04 -2.7298030E-04 -1.2561264E-04 -4.7222984E-05 1.0859662E-05 5 3.0119580E+05 -3.5485144E-03 1.2426126E-03 -5.5990542E-04 -2.5845308E-04 -9.7148671E-05 2.2277192E-05 6 1.0570398E+05 -6.9148886E-03 2.4319854E-03 -1.0987032E-03 -5.0538680E-04 -1.9000613E-04 4.3715228E-05 7 3.9605380E+04 -1.2793095E-02 4.5200457E-03 -2.0388003E-03 -9.4196007E-04 -3.5408065E-04 8.1150452E-05 8 1.5699828E+04 -2.2378191E-02 8.0341567E-03 -3.6425702E-03 -1.6754270E-03 -6.3000914E-04 1.4504815E-04 9 6.5368088E+03 -3.6406042E-02 1.3437278E-02 -6.0989602E-03 -2.8246901E-03 -1.0620740E-03 2.4320883E-04 10 2.8408057E+03 -5.2812322E-02 2.0839845E-02 -9.5958986E-03 -4.4216892E-03 -1.6639004E-03 3.8358988E-04 11 1.2817276E+03 -6.2943549E-02 2.8107689E-02 -1.3136918E-02 -6.1390405E-03 -2.3112675E-03 5.2826906E-04 12 5.9755253E+02 -5.1950647E-02 2.9565694E-02 -1.4513734E-02 -6.7440553E-03 -2.5454162E-03 5.8957424E-04 13 2.8523078E+02 -2.2078125E-02 1.3890249E-02 -6.9913992E-03 -3.4178610E-03 -1.2915596E-03 2.8923374E-04 14 1.2893213E+02 -2.5296786E-03 -1.8683322E-02 1.2594290E-02 6.5517516E-03 2.5098234E-03 -5.6420676E-04 15 6.4433303E+01 1.4404069E-04 -2.9629897E-02 2.7933587E-02 1.4758991E-02 5.7371220E-03 -1.3462937E-03 16 3.2537973E+01 -5.6044518E-05 -1.1044333E-02 1.0677118E-02 6.8455099E-03 2.7407719E-03 -6.0185629E-04 17 1.5089520E+01 2.1023406E-05 -7.4617903E-04 -1.6995260E-02 -1.5293325E-02 -6.6230157E-03 1.5010878E-03 18 7.7141957E+00 -7.3634803E-06 3.3448954E-05 -1.1076400E-02 -1.3448791E-02 -6.2938479E-03 1.5441617E-03 19 3.1881423E+00 2.0109601E-06 -5.3863651E-06 -7.5428719E-04 8.0819008E-03 5.2590699E-03 -1.3679325E-03 20 1.5464376E+00 -6.5064455E-07 2.6517642E-06 4.7875425E-05 5.9913506E-03 5.4283288E-03 -1.3356843E-03 21 4.3536865E-01 1.0579401E-07 -4.3317506E-07 -6.5218287E-06 1.7248144E-04 -3.1907200E-03 9.4357547E-04 22 1.8805724E-01 -3.1057196E-08 1.3180621E-07 1.9942828E-06 -2.3532852E-05 -1.5842791E-03 1.0012614E-03 23 2.6587420E-02 3.2088726E-09 -2.0749287E-08 -1.7851375E-07 1.9767096E-06 -1.3459439E-05 -8.2679461E-04 24 1.2233853E-02 -1.1946537E-09 9.9429628E-09 6.2541551E-08 -7.1916035E-07 3.3695831E-06 -2.4069579E-04 2p- 3p- 4p- 5p- 6p- 1 5.6039529E+05 -8.5449170E-05 4.0338365E-05 -1.8103607E-05 6.1477015E-06 -1.0108658E-06 2 8.1140369E+04 -3.5536970E-04 1.6845649E-04 -7.5803921E-05 2.5636254E-05 -4.2126604E-06 3 1.7688281E+04 -1.2239010E-03 5.8073410E-04 -2.6076770E-04 8.8674748E-05 -1.4583640E-05 4 4.9955799E+03 -3.6629937E-03 1.7532563E-03 -7.9074168E-04 2.6733062E-04 -4.3925405E-05 5 1.6983662E+03 -9.3935528E-03 4.5415734E-03 -2.0465929E-03 6.9688955E-04 -1.1462950E-04 6 6.5661525E+02 -2.0025750E-02 9.9992561E-03 -4.5510164E-03 1.5397001E-03 -2.5298706E-04 7 2.7772729E+02 -3.2774183E-02 1.7131650E-02 -7.8412213E-03 2.6833998E-03 -4.4162065E-04 8 1.2480816E+02 -3.5519587E-02 1.9889892E-02 -9.3134961E-03 3.1492124E-03 -5.1720462E-04 9 5.8347096E+01 -1.9241386E-02 7.2292974E-03 -2.7957278E-03 9.7630746E-04 -1.6154307E-04 10 2.7083048E+01 -3.1283095E-03 -1.4444669E-02 9.3782918E-03 -3.5104275E-03 5.8276191E-04 11 1.3092754E+01 1.0901036E-04 -1.7248985E-02 1.2843068E-02 -4.6065135E-03 7.5837884E-04 12 6.3197295E+00 4.9310356E-05 -4.2989844E-03 -1.7017083E-03 8.8652836E-04 -1.4697422E-04 13 2.9854550E+00 4.8157329E-05 -1.3759163E-04 -9.7872122E-03 5.3495805E-03 -9.1798636E-04 14 1.3836452E+00 2.8375935E-05 -1.7278516E-05 -3.6238283E-03 1.2251846E-03 -1.9131420E-04 15 4.7030767E-01 1.4642089E-05 1.3168357E-06 -1.2614628E-04 -3.6059275E-03 6.9701499E-04 16 1.7620027E-01 8.3080475E-06 -8.7649052E-07 8.2834531E-06 -1.7358131E-03 4.6746960E-04 17 2.7056334E-02 3.6135130E-06 -1.5138392E-07 -9.8834921E-08 -3.6061498E-05 -7.7395147E-04 18 1.0981630E-02 3.0401691E-07 -3.0875435E-08 2.3875786E-07 8.2389517E-06 -4.3590895E-04 2p+ 3p+ 4p+ 5p+ 6p+ 1 5.6039529E+05 -1.5356600E-05 7.3031355E-06 -3.2669665E-06 1.0970950E-06 -1.8761710E-07 2 8.1140369E+04 -1.2286909E-04 5.8827517E-05 -2.6560251E-05 8.8070394E-06 -1.4971255E-06 3 1.7688281E+04 -6.4547628E-04 3.0808177E-04 -1.3818628E-04 4.6264291E-05 -7.9002801E-06 4 4.9955799E+03 -2.4725601E-03 1.1903391E-03 -5.3742880E-04 1.7857446E-04 -3.0383228E-05 5 1.6983662E+03 -7.3555099E-03 3.5719533E-03 -1.6086198E-03 5.3850342E-04 -9.1929043E-05 6 6.5661525E+02 -1.7282103E-02 8.6602679E-03 -3.9427011E-03 1.3120512E-03 -2.2326063E-04 7 2.7772729E+02 -3.0552204E-02 1.6020850E-02 -7.3278697E-03 2.4629689E-03 -4.2074958E-04 8 1.2480816E+02 -3.5756376E-02 2.0200903E-02 -9.4708408E-03 3.1564153E-03 -5.3641083E-04 9 5.8347096E+01 -2.1469028E-02 9.6836987E-03 -4.0937694E-03 1.3936773E-03 -2.4067110E-04 10 2.7083048E+01 -4.2417102E-03 -1.2196194E-02 7.9449960E-03 -2.9150234E-03 5.0533908E-04 11 1.3092754E+01 -2.5316974E-05 -1.7731721E-02 1.3210662E-02 -4.6932928E-03 7.9530756E-04 12 6.3197295E+00 -4.0500105E-05 -5.0876549E-03 -2.1353463E-04 2.6786990E-04 -3.6112012E-05 13 2.9854550E+00 1.5244456E-05 -2.0668858E-04 -9.5342421E-03 4.9845199E-03 -8.9576959E-04 14 1.3836452E+00 -3.4824291E-06 -1.8500632E-05 -4.1371989E-03 1.7531816E-03 -2.8319958E-04 15 4.7030767E-01 6.9260148E-07 2.5044522E-06 -1.8439255E-04 -3.2724911E-03 6.2431784E-04 16 1.7620027E-01 -1.4944483E-07 -5.1731140E-07 1.1725075E-05 -1.9597352E-03 5.5755850E-04 17 2.7056334E-02 1.4316978E-08 5.3892270E-08 -1.0255032E-06 -5.6119718E-05 -7.0461786E-04 18 1.0981630E-02 -4.3526828E-09 -1.7933935E-08 3.3639238E-07 1.3309496E-05 -4.8127520E-04 3d- 4d- 1 2.1645954E+03 -2.7117327E-04 1.1705552E-04 2 6.0906281E+02 -1.4232131E-03 6.2280005E-04 3 2.2801564E+02 -4.7721446E-03 2.0889763E-03 4 9.7532260E+01 -1.1113908E-02 4.9853673E-03 5 4.5071264E+01 -1.7740822E-02 7.9423262E-03 6 2.1594120E+01 -1.7945952E-02 7.7639433E-03 7 1.0589427E+01 -9.5648154E-03 1.5785771E-03 8 5.0852429E+00 -1.8306127E-03 -6.7734907E-03 9 2.3831525E+00 -4.6316272E-05 -7.6669328E-03 10 1.0677661E+00 -3.0800084E-06 -2.9282667E-03 11 4.0923587E-01 1.8378917E-06 -2.4261512E-04 3d+ 4d+ 1 2.1645954E+03 -2.2769284E-04 9.7959141E-05 2 6.0906281E+02 -1.2900397E-03 5.6317647E-04 3 2.2801564E+02 -4.5072154E-03 1.9677446E-03 4 9.7532260E+01 -1.0753238E-02 4.8113498E-03 5 4.5071264E+01 -1.7458610E-02 7.8074037E-03 6 2.1594120E+01 -1.7978936E-02 7.7982247E-03 7 1.0589427E+01 -9.8168011E-03 1.8346491E-03 8 5.0852429E+00 -1.9436404E-03 -6.5248530E-03 9 2.3831525E+00 -5.6794196E-05 -7.6812726E-03 10 1.0677661E+00 -5.0341101E-06 -3.0372018E-03 11 4.0923587E-01 1.0957499E-06 -2.6357876E-04 ** Ba 138 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 5.6913503E+07 5.0254427E-05 -1.7672217E-05 7.9992638E-06 3.7238230E-06 -1.4657370E-06 -4.0716986E-07 2 1.2087511E+07 1.4838852E-04 -5.2341241E-05 2.3709811E-05 1.1033052E-05 -4.3426752E-06 -1.2065802E-06 3 3.2190810E+06 3.8586993E-04 -1.3659788E-04 6.1882598E-05 2.8820176E-05 -1.1344622E-05 -3.1512088E-06 4 9.5987090E+05 9.5268210E-04 -3.3932031E-04 1.5395489E-04 7.1641200E-05 -2.8199704E-05 -7.8360235E-06 5 3.1409860E+05 2.3374974E-03 -8.3798791E-04 3.8023124E-04 1.7723039E-04 -6.9772088E-05 -1.9377841E-05 6 1.1073294E+05 5.7392745E-03 -2.0772259E-03 9.4501684E-04 4.3971978E-04 -1.7309645E-04 -4.8110338E-05 7 4.1626551E+04 1.4065303E-02 -5.1410760E-03 2.3383365E-03 1.0914011E-03 -4.2974147E-04 -1.1932275E-04 8 1.6540040E+04 3.3810168E-02 -1.2588449E-02 5.7544175E-03 2.6776328E-03 -1.0542006E-03 -2.9310712E-04 9 6.8981950E+03 7.7478261E-02 -2.9691162E-02 1.3593286E-02 6.3614765E-03 -2.5058816E-03 -6.9554671E-04 10 3.0013667E+03 1.6067811E-01 -6.5698053E-02 3.0497465E-02 1.4215543E-02 -5.6000196E-03 -1.5579772E-03 11 1.3551971E+03 2.7600393E-01 -1.2721043E-01 5.9900778E-02 2.8278343E-02 -1.1156677E-02 -3.0948617E-03 12 6.3201503E+02 3.3036378E-01 -1.9244131E-01 9.5037682E-02 4.4671890E-02 -1.7641248E-02 -4.9179115E-03 13 3.0164032E+02 2.0560612E-01 -1.3243993E-01 6.6780184E-02 3.2859375E-02 -1.3042697E-02 -3.5935743E-03 14 1.3678347E+02 3.6397208E-02 2.4973760E-01 -1.6956989E-01 -8.9081679E-02 3.5867122E-02 9.9060262E-03 15 6.8513845E+01 -2.8006602E-03 5.7997295E-01 -5.4649505E-01 -2.9228462E-01 1.1883405E-01 3.3389146E-02 16 3.4658257E+01 1.5777213E-03 3.1774919E-01 -3.1570741E-01 -2.0218493E-01 8.5347535E-02 2.3515657E-02 17 1.6028751E+01 -8.7542043E-04 3.3369603E-02 6.7721115E-01 6.1409187E-01 -2.8061214E-01 -7.8717754E-02 18 8.2243604E+00 4.4140109E-04 -2.3266447E-03 6.4517545E-01 7.9626221E-01 -3.9095083E-01 -1.1392008E-01 19 3.4420404E+00 -1.9690203E-04 6.1480165E-04 7.2697684E-02 -6.9157419E-01 4.7249887E-01 1.4566993E-01 20 1.6930117E+00 9.5862284E-05 -3.9983878E-04 -6.9279441E-03 -7.8929186E-01 7.6567402E-01 2.4189025E-01 21 5.0837887E-01 -3.3256031E-05 1.2398643E-04 2.0023082E-03 -4.9649571E-02 -7.4371698E-01 -2.9919542E-01 22 2.3543389E-01 1.6145144E-05 -5.4738798E-05 -1.0103675E-03 1.0794419E-02 -6.2852780E-01 -4.4886325E-01 23 4.5460312E-02 -4.4057959E-06 1.5330549E-05 2.5522797E-04 -2.3166538E-03 -1.7644565E-02 7.1483563E-01 24 1.9459961E-02 2.0544134E-06 -7.2280874E-06 -1.1715969E-04 1.0578392E-03 5.3193272E-03 4.9221294E-01 2p- 3p- 4p- 5p- 6p- 1 6.5504970E+05 2.8876577E-04 -1.3676518E-04 6.2157564E-05 -2.2461338E-05 5.3660387E-06 2 9.4601639E+04 9.4742328E-04 -4.4925318E-04 2.0428878E-04 -7.3796749E-05 1.7629713E-05 3 2.0456986E+04 2.9412534E-03 -1.3981846E-03 6.3559721E-04 -2.2987556E-04 5.4921156E-05 4 5.7152756E+03 9.4817696E-03 -4.5425370E-03 2.0718111E-03 -7.4786075E-04 1.7865324E-04 5 1.9242362E+03 3.1505144E-02 -1.5272200E-02 6.9635886E-03 -2.5238804E-03 6.0310531E-04 6 7.3838738E+02 9.6478256E-02 -4.8184795E-02 2.2190058E-02 -8.0130387E-03 1.9143515E-03 7 3.1064129E+02 2.3604159E-01 -1.2329588E-01 5.7041466E-02 -2.0773135E-02 4.9661244E-03 8 1.3907609E+02 3.9029009E-01 -2.1787839E-01 1.0324302E-01 -3.7327172E-02 8.9196357E-03 9 6.4889696E+01 3.3155525E-01 -1.4107570E-01 5.8587634E-02 -2.1511026E-02 5.1423622E-03 10 3.0362640E+01 9.3543871E-02 2.9171079E-01 -1.9231132E-01 7.6598340E-02 -1.8469277E-02 11 1.4779756E+01 1.8286501E-03 5.8595757E-01 -4.4199769E-01 1.7145790E-01 -4.1280480E-02 12 7.2844186E+00 1.4030218E-03 2.5117360E-01 -2.5023839E-05 -1.1940701E-02 3.2386160E-03 13 3.4366932E+00 -7.5028128E-04 1.8594591E-02 6.7744290E-01 -3.9101606E-01 9.7964236E-02 14 1.6081833E+00 2.3869198E-04 9.2815016E-04 4.3579881E-01 -1.9785215E-01 4.8120408E-02 15 5.7329213E-01 -9.5215344E-05 -1.7032245E-04 3.3363365E-02 6.1692854E-01 -1.8580965E-01 16 2.3237111E-01 3.8721927E-05 6.1197397E-05 -3.5521212E-03 5.4201013E-01 -2.1017152E-01 17 5.2833677E-02 -1.1842435E-05 -1.8644032E-05 8.3670739E-04 4.0784883E-02 5.2184951E-01 18 2.0250839E-02 5.0941421E-06 8.6714501E-06 -3.7294100E-04 -8.6916166E-03 6.0100578E-01 2p+ 3p+ 4p+ 5p+ 6p+ 1 6.5504970E+05 6.1442651E-06 -2.9505207E-06 1.3404841E-06 -4.7920830E-07 1.1634849E-07 2 9.4601639E+04 7.5851533E-05 -3.6593668E-05 1.6732777E-05 -5.9521291E-06 1.4422191E-06 3 2.0456986E+04 6.5885523E-04 -3.1780779E-04 1.4453580E-04 -5.1674020E-05 1.2545827E-05 4 5.7152756E+03 4.2307654E-03 -2.0555787E-03 9.4097665E-04 -3.3492699E-04 8.1166862E-05 5 1.9242362E+03 2.0564877E-02 -1.0079899E-02 4.6002261E-03 -1.6454782E-03 3.9950517E-04 6 7.3838738E+02 7.6753706E-02 -3.8701480E-02 1.7857631E-02 -6.3646732E-03 1.5425599E-03 7 3.1064129E+02 2.1121019E-01 -1.1128641E-01 5.1531887E-02 -1.8500657E-02 4.4943550E-03 8 1.3907609E+02 3.8297748E-01 -2.1677273E-01 1.0295257E-01 -3.6799286E-02 8.9152775E-03 9 6.4889696E+01 3.6032611E-01 -1.7690819E-01 7.8034557E-02 -2.8197921E-02 6.8823633E-03 10 3.0362640E+01 1.1753293E-01 2.3588209E-01 -1.5714152E-01 6.1611269E-02 -1.5175379E-02 11 1.4779756E+01 3.2623256E-03 5.9455058E-01 -4.4694380E-01 1.7188896E-01 -4.1778168E-02 12 7.2844186E+00 2.0227466E-03 2.9393210E-01 -7.4046106E-02 2.0171481E-02 -5.1811038E-03 13 3.4366932E+00 -1.1018935E-03 2.6897556E-02 6.4625907E-01 -3.5863228E-01 9.1827706E-02 14 1.6081833E+00 3.8457473E-04 9.5654019E-04 4.9205571E-01 -2.5452019E-01 6.2384137E-02 15 5.7329213E-01 -1.5115081E-04 -1.4260266E-04 4.7161903E-02 5.4978124E-01 -1.6062552E-01 16 2.3237111E-01 6.1855695E-05 5.1181704E-05 -5.5384775E-03 6.0667764E-01 -2.4417455E-01 17 5.2833677E-02 -1.8954054E-05 -1.5906148E-05 1.3754777E-03 5.9128958E-02 4.5473618E-01 18 2.0250839E-02 8.1617757E-06 7.6771803E-06 -6.0912451E-04 -1.3164451E-02 6.6551117E-01 3d- 4d- 1 2.3701941E+03 7.9116814E-04 -3.4983670E-04 2 6.6427134E+02 6.1603904E-03 -2.7556739E-03 3 2.4823339E+02 3.1910312E-02 -1.4292172E-02 4 1.0615881E+02 1.1227013E-01 -5.1476003E-02 5 4.9099971E+01 2.6647683E-01 -1.2224750E-01 6 2.3578181E+01 3.9808734E-01 -1.7698915E-01 7 1.1602058E+01 3.1545810E-01 -6.4178880E-02 8 5.6144424E+00 9.3315302E-02 2.9726508E-01 9 2.6587323E+00 4.5218535E-03 5.1791398E-01 10 1.2088202E+00 4.6585116E-04 3.0262349E-01 11 4.7974221E-01 -1.7687908E-04 4.1059963E-02 3d+ 4d+ 1 2.3701941E+03 5.0220939E-04 -2.2146275E-04 2 6.6427134E+02 5.1530150E-03 -2.3029048E-03 3 2.4823339E+02 2.9217403E-02 -1.3065020E-02 4 1.0615881E+02 1.0723850E-01 -4.9095749E-02 5 4.9099971E+01 2.6047500E-01 -1.1949204E-01 6 2.3578181E+01 3.9731691E-01 -1.7727722E-01 7 1.1602058E+01 3.2274322E-01 -7.2305707E-02 8 5.6144424E+00 9.8524668E-02 2.8516973E-01 9 2.6587323E+00 5.0523879E-03 5.1839354E-01 10 1.2088202E+00 5.0853865E-04 3.1376210E-01 11 4.7974221E-01 -1.8532944E-04 4.4579314E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 5.6913503E+07 -9.0659599E-05 3.1805447E-05 -1.4385082E-05 -6.7010723E-06 2.6377050E-06 7.3253155E-07 2 1.2087511E+07 -3.3465793E-04 1.1751178E-04 -5.3216895E-05 -2.4743702E-05 9.7385251E-06 2.7064217E-06 3 3.2190810E+06 -8.0373045E-04 2.8207397E-04 -1.2756886E-04 -5.9439015E-05 2.3397031E-05 6.4972331E-06 4 9.5987090E+05 -1.7708213E-03 6.2249834E-04 -2.8201685E-04 -1.3108294E-04 5.1590205E-05 1.4339309E-05 5 3.1409860E+05 -3.6208530E-03 1.2730332E-03 -5.7575224E-04 -2.6838674E-04 1.0564950E-04 2.9334127E-05 6 1.1073294E+05 -7.0300624E-03 2.4820787E-03 -1.1255443E-03 -5.2299285E-04 2.0583386E-04 5.7220668E-05 7 4.1626551E+04 -1.2967309E-02 4.5997540E-03 -2.0824849E-03 -9.7157335E-04 3.8249538E-04 1.0618163E-04 8 1.6540040E+04 -2.2634769E-02 8.1553103E-03 -3.7113055E-03 -1.7245017E-03 6.7877992E-04 1.8874743E-04 9 6.8981950E+03 -3.6783237E-02 1.3620418E-02 -6.2046514E-03 -2.9015479E-03 1.1427314E-03 3.1713853E-04 10 3.0013667E+03 -5.3405773E-02 2.1108749E-02 -9.7541254E-03 -4.5410915E-03 1.7884870E-03 4.9759601E-04 11 1.3551971E+03 -6.3934496E-02 2.8529646E-02 -1.3376553E-02 -6.3101153E-03 2.4890802E-03 6.9041692E-04 12 6.3201503E+02 -5.3385426E-02 3.0191535E-02 -1.4859067E-02 -6.9788879E-03 2.7555688E-03 7.6817991E-04 13 3.0164032E+02 -2.3213656E-02 1.4691292E-02 -7.4161963E-03 -3.6482695E-03 1.4480985E-03 3.9905106E-04 14 1.3678347E+02 -2.7819219E-03 -1.8275902E-02 1.2332063E-02 6.4732709E-03 -2.6057853E-03 -7.1957005E-04 15 6.8513845E+01 1.5235006E-04 -3.0406742E-02 2.8522209E-02 1.5242718E-02 -6.1962351E-03 -1.7409451E-03 16 3.4658257E+01 -6.0900510E-05 -1.1869305E-02 1.1777461E-02 7.5419976E-03 -3.1835912E-03 -8.7723344E-04 17 1.6028751E+01 2.2958578E-05 -8.5171528E-04 -1.7121125E-02 -1.5510346E-02 7.0860996E-03 1.9877245E-03 18 8.2243604E+00 -8.3154290E-06 4.4200382E-05 -1.1707052E-02 -1.4437113E-02 7.0880316E-03 2.0653538E-03 19 3.4420404E+00 2.4018225E-06 -8.0710866E-06 -8.5206350E-04 8.1073425E-03 -5.5377164E-03 -1.7071993E-03 20 1.6930117E+00 -8.1984880E-07 3.6885042E-06 5.6472380E-05 6.4915108E-03 -6.2963393E-03 -1.9891241E-03 21 5.0837887E-01 1.5621129E-07 -6.9496378E-07 -8.8379416E-06 2.2381426E-04 3.3510733E-03 1.3480849E-03 22 2.3543389E-01 -5.1731428E-08 2.3445618E-07 3.0058034E-06 -3.3129421E-05 1.9274158E-03 1.3764196E-03 23 4.5460312E-02 6.2507683E-09 -3.8316304E-08 -3.1867516E-07 3.1279800E-06 2.3768459E-05 -9.6320483E-04 24 1.9459961E-02 -1.9232568E-09 1.5053918E-08 9.0768879E-08 -9.3558334E-07 -4.6859684E-06 -4.3393076E-04 2p- 3p- 4p- 5p- 6p- 1 6.5504970E+05 -8.2650216E-05 3.9199906E-05 -1.7805001E-05 6.4419569E-06 -1.5391302E-06 2 9.4601639E+04 -3.3909253E-04 1.6141169E-04 -7.3540700E-05 2.6529553E-05 -6.3371965E-06 3 2.0456986E+04 -1.1593499E-03 5.5271205E-04 -2.5114312E-04 9.0965109E-05 -2.1735501E-05 4 5.7152756E+03 -3.4737089E-03 1.6689638E-03 -7.6216224E-04 2.7490064E-04 -6.5666309E-05 5 1.9242362E+03 -8.9654312E-03 4.3506981E-03 -1.9834408E-03 7.1926108E-04 -1.7188113E-04 6 7.3838738E+02 -1.9378078E-02 9.6869115E-03 -4.4626319E-03 1.6111505E-03 -3.8490564E-04 7 3.1064129E+02 -3.2498212E-02 1.6994327E-02 -7.8629312E-03 2.8639884E-03 -6.8468802E-04 8 1.3907609E+02 -3.6773200E-02 2.0578834E-02 -9.7566462E-03 3.5274778E-03 -8.4292226E-04 9 6.4889696E+01 -2.1419617E-02 9.1725133E-03 -3.8167793E-03 1.4022908E-03 -3.3524802E-04 10 3.0362640E+01 -3.9754119E-03 -1.3118506E-02 8.6304902E-03 -3.4365089E-03 8.2858175E-04 11 1.4779756E+01 7.2614573E-05 -1.8392313E-02 1.3862175E-02 -5.3769940E-03 1.2945655E-03 12 7.2844186E+00 5.4819304E-05 -5.5404449E-03 1.3257366E-05 2.5720631E-04 -6.9913948E-05 13 3.4366932E+00 5.5900387E-05 -2.8379549E-04 -1.0239894E-02 5.9107513E-03 -1.4808735E-03 14 1.6081833E+00 3.1147272E-05 -1.1394760E-05 -4.5049555E-03 2.0460183E-03 -4.9764140E-04 15 5.7329213E-01 1.6912069E-05 1.9931162E-07 -2.0380720E-04 -3.8114092E-03 1.1478884E-03 16 2.3237111E-01 9.0840555E-06 -7.2851863E-07 1.5268957E-05 -2.1319462E-03 8.2664938E-04 17 5.2833677E-02 4.3217370E-06 -1.9061095E-07 -9.5943430E-07 -7.6597472E-05 -9.7859745E-04 18 2.0250839E-02 1.3883283E-06 -8.3623051E-08 6.2892288E-07 1.0054240E-05 -6.9777027E-04 2p+ 3p+ 4p+ 5p+ 6p+ 1 6.5504970E+05 -1.3620971E-05 6.5165763E-06 -2.9493448E-06 1.0572159E-06 -2.5696977E-07 2 9.4601639E+04 -1.0962101E-04 5.2723054E-05 -2.4127417E-05 8.5699784E-06 -2.0753981E-06 3 2.0456986E+04 -5.8380205E-04 2.8018002E-04 -1.2720961E-04 4.5497331E-05 -1.1048560E-05 4 5.7152756E+03 -2.2756855E-03 1.1001626E-03 -5.0324749E-04 1.7904071E-04 -4.3383604E-05 5 1.9242362E+03 -6.8852609E-03 3.3575980E-03 -1.5305105E-03 5.4741749E-04 -1.3291159E-04 6 7.3838738E+02 -1.6507705E-02 8.2848525E-03 -3.8194728E-03 1.3609732E-03 -3.2983471E-04 7 3.1064129E+02 -3.0016573E-02 1.5750690E-02 -7.2872767E-03 2.6159138E-03 -6.3548143E-04 8 1.3907609E+02 -3.6759877E-02 2.0737693E-02 -9.8433014E-03 3.5179452E-03 -8.5227017E-04 9 6.4889696E+01 -2.3735457E-02 1.1637960E-02 -5.1357718E-03 1.8559043E-03 -4.5297212E-04 10 3.0362640E+01 -5.3044257E-03 -1.0572656E-02 7.0383180E-03 -2.7593523E-03 6.7965818E-04 11 1.4779756E+01 -1.0316525E-04 -1.8649814E-02 1.4010829E-02 -5.3879070E-03 1.3095372E-03 12 7.2844186E+00 -4.4461558E-05 -6.4779577E-03 1.6348690E-03 -4.4634707E-04 1.1462878E-04 13 3.4366932E+00 1.6591452E-05 -4.0701097E-04 -9.7739465E-03 5.4231925E-03 -1.3885900E-03 14 1.6081833E+00 -3.9344160E-06 -9.9677341E-06 -5.0916715E-03 2.6335161E-03 -6.4549174E-04 15 5.7329213E-01 9.1463465E-07 9.0497435E-07 -2.9139703E-04 -3.3961384E-03 9.9220911E-04 16 2.3237111E-01 -2.3480499E-07 -2.1084208E-07 2.1789625E-05 -2.3860368E-03 9.6031251E-04 17 5.2833677E-02 3.2948376E-08 3.2516173E-08 -2.5808701E-06 -1.1088547E-04 -8.5277367E-04 18 2.0250839E-02 -8.2991065E-09 -1.0092059E-08 7.0774013E-07 1.5283520E-05 -7.7267668E-04 3d- 4d- 1 2.3701941E+03 -2.5962029E-04 1.1468165E-04 2 6.6427134E+02 -1.3707653E-03 6.1340911E-04 3 2.4823339E+02 -4.6440834E-03 2.0798433E-03 4 1.0615881E+02 -1.0969823E-02 5.0300884E-03 5 4.9099971E+01 -1.7882246E-02 8.2054669E-03 6 2.3578181E+01 -1.8593723E-02 8.2703370E-03 7 1.1602058E+01 -1.0348009E-02 2.1085220E-03 8 5.6144424E+00 -2.1243088E-03 -6.7946054E-03 9 2.6587323E+00 -6.6196256E-05 -8.1503438E-03 10 1.2088202E+00 -3.1922752E-06 -3.2112822E-03 11 4.7974221E-01 2.1466743E-06 -2.7415245E-04 3d+ 4d+ 1 2.3701941E+03 -2.1570471E-04 9.5000012E-05 2 6.6427134E+02 -1.2349751E-03 5.5151224E-04 3 2.4823339E+02 -4.3700316E-03 1.9525909E-03 4 1.0615881E+02 -1.0589852E-02 4.8451728E-03 5 4.9099971E+01 -1.7572890E-02 8.0571978E-03 6 2.3578181E+01 -1.8610509E-02 8.3007647E-03 7 1.1602058E+01 -1.0615303E-02 2.3799419E-03 8 5.6144424E+00 -2.2549157E-03 -6.5201564E-03 9 2.6587323E+00 -7.9626857E-05 -8.1594701E-03 10 1.2088202E+00 -5.3811615E-06 -3.3303839E-03 11 4.7974221E-01 1.2341700E-06 -2.9809241E-04 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Cs 133 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 5.6841993E+07 4.7244501E-05 -1.6548481E-05 7.4626362E-06 3.4393809E-06 1.2925822E-06 -2.9665605E-07 2 1.1898018E+07 1.4093280E-04 -4.9515222E-05 2.2345683E-05 1.0294115E-05 3.8688885E-06 -8.8837975E-07 3 3.1323351E+06 3.7023293E-04 -1.3053760E-04 5.8915452E-05 2.7165258E-05 1.0209528E-05 -2.3426388E-06 4 9.2621035E+05 9.2388902E-04 -3.2773722E-04 1.4813959E-04 6.8241808E-05 2.5649668E-05 -5.8915826E-06 5 3.0119580E+05 2.2910834E-03 -8.1788259E-04 3.6970311E-04 1.7061438E-04 6.4125878E-05 -1.4707691E-05 6 1.0570398E+05 5.6834645E-03 -2.0481538E-03 9.2823191E-04 4.2753245E-04 1.6071543E-04 -3.6937750E-05 7 3.9605380E+04 1.4056961E-02 -5.1144191E-03 2.3172606E-03 1.0708979E-03 4.0253575E-04 -9.2257092E-05 8 1.5699828E+04 3.4041321E-02 -1.2618104E-02 5.7456657E-03 2.6461906E-03 9.9497165E-04 -2.2888735E-04 9 6.5368088E+03 7.8411830E-02 -2.9920851E-02 1.3646111E-02 6.3238083E-03 2.3776869E-03 -5.4436790E-04 10 2.8408057E+03 1.6295269E-01 -6.6442417E-02 3.0728573E-02 1.4174739E-02 5.3336325E-03 -1.2288343E-03 11 1.2817276E+03 2.7921839E-01 -1.2863756E-01 6.0369937E-02 2.8228981E-02 1.0627324E-02 -2.4280876E-03 12 5.9755253E+02 3.3072561E-01 -1.9365472E-01 9.5375762E-02 4.4347071E-02 1.6735670E-02 -3.8746390E-03 13 2.8523078E+02 2.0125262E-01 -1.2869793E-01 6.4690494E-02 3.1631651E-02 1.1950489E-02 -2.6729108E-03 14 1.2893213E+02 3.4123639E-02 2.6276753E-01 -1.7817276E-01 -9.2751483E-02 -3.5533513E-02 7.9847844E-03 15 6.4433303E+01 -2.7328782E-03 5.8278432E-01 -5.5181769E-01 -2.9174684E-01 -1.1338923E-01 2.6600392E-02 16 3.2537973E+01 1.4997013E-03 3.0510924E-01 -2.9528560E-01 -1.8930788E-01 -7.5790046E-02 1.6621783E-02 17 1.5089520E+01 -8.2726757E-04 3.0113039E-02 6.9298288E-01 6.2401845E-01 2.7026878E-01 -6.1210388E-02 18 7.7141957E+00 4.0404623E-04 -1.7957316E-03 6.3017599E-01 7.6585352E-01 3.5825299E-01 -8.7891529E-02 19 3.1881423E+00 -1.7146466E-04 4.0889455E-04 6.6780655E-02 -7.1658300E-01 -4.6611023E-01 1.2125829E-01 20 1.5464376E+00 7.9693421E-05 -2.9395031E-04 -6.1211626E-03 -7.6210124E-01 -6.9063849E-01 1.6974249E-01 21 4.3536865E-01 -2.4364712E-05 7.8977545E-05 1.5921516E-03 -4.1235018E-02 7.6519783E-01 -2.2600098E-01 22 1.8805724E-01 1.0853742E-05 -3.0959702E-05 -7.4840561E-04 8.5503554E-03 5.7807595E-01 -3.6533017E-01 23 2.6587420E-02 -2.9549207E-06 8.8235215E-06 1.8795896E-04 -1.9085938E-03 1.3030651E-02 8.0139486E-01 24 1.2233853E-02 1.6082359E-06 -4.8066597E-06 -1.0196211E-04 1.0226911E-03 -4.8125431E-03 3.4526880E-01 2p 3p 4p 5p 6p 1 5.6039529E+05 8.4856297E-05 -4.0205050E-05 1.8055534E-05 -6.0522551E-06 1.0182508E-06 2 8.1140369E+04 3.3980315E-04 -1.6147830E-04 7.2617140E-05 -2.4309520E-05 4.0878870E-06 3 1.7688281E+04 1.4492636E-03 -6.9087420E-04 3.1035987E-04 -1.0423350E-04 1.7547376E-05 4 4.9955799E+03 6.4778915E-03 -3.1173306E-03 1.4066867E-03 -4.7035983E-04 7.9052738E-05 5 1.6983662E+03 2.6692757E-02 -1.2981125E-02 5.8517041E-03 -1.9690087E-03 3.3162847E-04 6 6.5661525E+02 9.1244736E-02 -4.5794402E-02 2.0855075E-02 -6.9781155E-03 1.1725587E-03 7 2.7772729E+02 2.3484766E-01 -1.2331516E-01 5.6443761E-02 -1.9079416E-02 3.2159240E-03 8 1.2480816E+02 3.9487663E-01 -2.2283712E-01 1.0445793E-01 -3.4977157E-02 5.8707081E-03 9 5.8347096E+01 3.3422789E-01 -1.4323475E-01 5.9172965E-02 -2.0290294E-02 3.4537532E-03 10 2.7083048E+01 9.2386724E-02 3.0531942E-01 -1.9876208E-01 7.3390355E-02 -1.2527610E-02 11 1.3092754E+01 5.9809331E-04 5.9590747E-01 -4.4437825E-01 1.5840196E-01 -2.6551182E-02 12 6.3197295E+00 1.7669097E-03 2.3490864E-01 3.4210033E-02 -2.2796944E-02 3.5287312E-03 13 2.9854550E+00 -9.6743101E-04 1.2821731E-02 6.8355774E-01 -3.6247926E-01 6.4101907E-02 14 1.3836452E+00 3.2008994E-04 1.8298908E-03 4.1351614E-01 -1.6561809E-01 2.6409909E-02 15 4.7030767E-01 -1.1081534E-04 -4.2318414E-04 2.9327561E-02 6.0543452E-01 -1.1582934E-01 16 1.7620027E-01 3.9802427E-05 1.4151815E-04 -2.9303553E-03 5.5088859E-01 -1.5432947E-01 17 2.7056334E-02 -1.0332991E-05 -3.7140016E-05 6.4653193E-04 3.6351562E-02 5.4206702E-01 18 1.0981630E-02 5.2860402E-06 1.9172732E-05 -3.3290054E-04 -1.3408876E-02 5.4569970E-01 3d 4d 1 2.1645954E+03 6.6463841E-04 -2.8668823E-04 2 6.0906281E+02 6.0049801E-03 -2.6247935E-03 3 2.2801564E+02 3.2468229E-02 -1.4197361E-02 4 9.7532260E+01 1.1551790E-01 -5.1759481E-02 5 4.5071264E+01 2.7234176E-01 -1.2187509E-01 6 2.1594120E+01 4.0121739E-01 -1.7386520E-01 7 1.0589427E+01 3.0950378E-01 -5.5120984E-02 8 5.0852429E+00 8.7292354E-02 3.0453367E-01 9 2.3831525E+00 3.6392692E-03 5.1521389E-01 10 1.0677661E+00 4.8814890E-04 3.0000446E-01 11 4.0923587E-01 -1.7451167E-04 4.1272337E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 5.6841993E+07 1.8297929E-06 -6.3941435E-07 2.8812142E-07 1.3288735E-07 4.9938910E-08 -1.1452770E-08 2 1.1898018E+07 1.4791573E-05 -5.1738728E-06 2.3343010E-06 1.0744279E-06 4.0380869E-07 -9.2784290E-08 3 3.1323351E+06 6.9720978E-05 -2.4372500E-05 1.0981538E-05 5.0661175E-06 1.9038263E-06 -4.3652396E-07 4 9.2621035E+05 2.8399474E-04 -9.9447284E-05 4.4884892E-05 2.0651960E-05 7.7619478E-06 -1.7841457E-06 5 3.0119580E+05 1.0231532E-03 -3.5829398E-04 1.6144169E-04 7.4514792E-05 2.8002148E-05 -6.4179833E-06 6 1.0570398E+05 3.3655655E-03 -1.1837040E-03 5.3475949E-04 2.4595799E-04 9.2447109E-05 -2.1259707E-05 7 3.9605380E+04 1.0172262E-02 -3.5941387E-03 1.6211539E-03 7.4893124E-04 2.8145319E-04 -6.4472734E-05 8 1.5699828E+04 2.8261619E-02 -1.0146641E-02 4.6002958E-03 2.1157393E-03 7.9537360E-04 -1.8303680E-04 9 6.5368088E+03 7.1254439E-02 -2.6300366E-02 1.1937257E-02 5.5281491E-03 2.0780673E-03 -4.7562135E-04 10 2.8408057E+03 1.5679726E-01 -6.1874442E-02 2.8490391E-02 1.3126825E-02 4.9383822E-03 -1.1379732E-03 11 1.2817276E+03 2.7821344E-01 -1.2424339E-01 5.8068726E-02 2.7133790E-02 1.0213142E-02 -2.3330937E-03 12 5.9755253E+02 3.3628483E-01 -1.9139430E-01 9.3953906E-02 4.3653045E-02 1.6471440E-02 -3.8136315E-03 13 2.8523078E+02 2.0683026E-01 -1.3011874E-01 6.5492183E-02 3.2014641E-02 1.2095938E-02 -2.7067164E-03 14 1.2893213E+02 3.5243317E-02 2.6043455E-01 -1.7555017E-01 -9.1316931E-02 -3.4975762E-02 7.8568029E-03 15 6.4433303E+01 -2.8375454E-03 5.8412003E-01 -5.5070474E-01 -2.9094541E-01 -1.1306162E-01 2.6523522E-02 16 3.2537973E+01 1.5538359E-03 3.0628181E-01 -2.9611206E-01 -1.8982699E-01 -7.5998039E-02 1.6671023E-02 17 1.5089520E+01 -8.5620175E-04 3.0381440E-02 6.9252652E-01 6.2303733E-01 2.6979296E-01 -6.1099166E-02 18 7.7141957E+00 4.1932558E-04 -1.9015426E-03 6.3089802E-01 7.6616366E-01 3.5838357E-01 -8.7920498E-02 19 3.1881423E+00 -1.7810199E-04 4.7683332E-04 6.6757511E-02 -7.1649955E-01 -4.6595049E-01 1.2121424E-01 20 1.5464376E+00 8.2747840E-05 -3.3745971E-04 -6.0702901E-03 -7.6223748E-01 -6.9066800E-01 1.6975062E-01 21 4.3536865E-01 -2.5355630E-05 1.0378382E-04 1.5604765E-03 -4.1250155E-02 7.6518335E-01 -2.2599083E-01 22 1.8805724E-01 1.1323939E-05 -4.8020778E-05 -7.2608323E-04 8.5568219E-03 5.7809729E-01 -3.6533362E-01 23 2.6587420E-02 -3.1102345E-06 2.0090110E-05 1.7280282E-04 -1.9120175E-03 1.3026626E-02 8.0139474E-01 24 1.2233853E-02 1.7063344E-06 -1.4186140E-05 -8.9260326E-05 1.0254112E-03 -4.8090538E-03 3.4526945E-01 2p 3p 4p 5p 6p 1 5.6039529E+05 5.6493056E-06 -2.6795076E-06 1.2014281E-06 -4.0406259E-07 6.8059916E-08 2 8.1140369E+04 8.1355113E-05 -3.8798412E-05 1.7487013E-05 -5.8381151E-06 9.8075413E-07 3 1.7688281E+04 7.5251110E-04 -3.5850753E-04 1.6088478E-04 -5.4120580E-05 9.1163155E-06 4 4.9955799E+03 4.9174451E-03 -2.3629953E-03 1.0664185E-03 -3.5629267E-04 5.9865185E-05 5 1.6983662E+03 2.3774485E-02 -1.1529533E-02 5.1934019E-03 -1.7479139E-03 2.9442412E-04 6 6.5661525E+02 8.6889027E-02 -4.3493188E-02 1.9798408E-02 -6.6228564E-03 1.1127912E-03 7 2.7772729E+02 2.3019181E-01 -1.2059478E-01 5.5171113E-02 -1.8649210E-02 3.1434843E-03 8 1.2480816E+02 3.9194950E-01 -2.2088775E-01 1.0352443E-01 -3.4661727E-02 5.8176499E-03 9 5.8347096E+01 3.3303417E-01 -1.4296941E-01 5.9142645E-02 -2.0284843E-02 3.4528428E-03 10 2.7083048E+01 9.1002220E-02 3.0494192E-01 -1.9829405E-01 7.3207271E-02 -1.2496376E-02 11 1.3092754E+01 -7.0274521E-04 5.9614988E-01 -4.4427450E-01 1.5835542E-01 -2.6543321E-02 12 6.3197295E+00 5.2094857E-04 2.3518930E-01 3.3895971E-02 -2.2658799E-02 3.5051315E-03 13 2.9854550E+00 -1.8505527E-03 1.2880436E-02 6.8343277E-01 -3.6238950E-01 6.4085842E-02 14 1.3836452E+00 -7.3741318E-04 1.9008647E-03 4.1342494E-01 -1.6559704E-01 2.6406902E-02 15 4.7030767E-01 -9.4830628E-04 -3.7305733E-04 2.9215423E-02 6.0544661E-01 -1.1582984E-01 16 1.7620027E-01 -7.7392329E-04 1.9351710E-04 -3.0443399E-03 5.5091738E-01 -1.5433350E-01 17 2.7056334E-02 -8.9823356E-04 1.7723116E-05 5.2295709E-04 3.6374409E-02 5.4206132E-01 18 1.0981630E-02 -1.1431619E-04 2.7113563E-05 -3.4964541E-04 -1.3405300E-02 5.4569925E-01 3d 4d 1 2.1645954E+03 5.4464979E-04 -2.3464796E-04 2 6.0906281E+02 5.6354667E-03 -2.4627183E-03 3 2.2801564E+02 3.1644255E-02 -1.3830444E-02 4 9.7532260E+01 1.1431152E-01 -5.1202685E-02 5 4.5071264E+01 2.7115829E-01 -1.2132011E-01 6 2.1594120E+01 4.0054108E-01 -1.7356647E-01 7 1.0589427E+01 3.0928167E-01 -5.5151911E-02 8 5.0852429E+00 8.7153349E-02 3.0439080E-01 9 2.3831525E+00 3.5260779E-03 5.1515932E-01 10 1.0677661E+00 4.2485240E-04 2.9999204E-01 11 4.0923587E-01 -2.2528009E-04 4.1253749E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 5.6841993E+07 1.3037410E-04 -4.6272869E-05 2.0877588E-05 9.6341684E-06 3.6211589E-06 -8.2954919E-07 2 1.1898018E+07 3.5216682E-04 -1.2528546E-04 5.6635143E-05 2.6081557E-05 9.7990170E-06 -2.2563904E-06 3 3.1323351E+06 8.0754765E-04 -2.8732678E-04 1.2963591E-04 5.9861800E-05 2.2503921E-05 -5.1472623E-06 4 9.2621035E+05 1.7445555E-03 -6.2335233E-04 2.8217759E-04 1.2988548E-04 4.8798544E-05 -1.1249329E-05 5 3.0119580E+05 3.7021381E-03 -1.3250496E-03 5.9862817E-04 2.7657734E-04 1.0399336E-04 -2.3766766E-05 6 1.0570398E+05 7.9334910E-03 -2.8602128E-03 1.2980575E-03 5.9735631E-04 2.2443528E-04 -5.1749830E-05 7 3.9605380E+04 1.7407714E-02 -6.3150168E-03 2.8608990E-03 1.3228665E-03 4.9738307E-04 -1.1367703E-04 8 1.5699828E+04 3.8833342E-02 -1.4352915E-02 6.5415049E-03 3.0126719E-03 1.1331935E-03 -2.6126068E-04 9 6.5368088E+03 8.4941892E-02 -3.2332313E-02 1.4748217E-02 6.8343810E-03 2.5691036E-03 -5.8730174E-04 10 2.8408057E+03 1.7087387E-01 -6.9690062E-02 3.2233104E-02 1.4857474E-02 5.5900254E-03 -1.2890949E-03 11 1.2817276E+03 2.8613347E-01 -1.3222753E-01 6.2143229E-02 2.9085296E-02 1.0951200E-02 -2.5004247E-03 12 5.9755253E+02 3.3288063E-01 -1.9641309E-01 9.6889262E-02 4.5042479E-02 1.6998704E-02 -3.9377496E-03 13 2.8523078E+02 1.9934982E-01 -1.2815329E-01 6.4577973E-02 3.1635847E-02 1.1956964E-02 -2.6717152E-03 14 1.2893213E+02 3.3014517E-02 2.6548176E-01 -1.7979069E-01 -9.3597478E-02 -3.5858592E-02 8.0567164E-03 15 6.4433303E+01 -2.9879164E-03 5.8394977E-01 -5.5350376E-01 -2.9268330E-01 -1.1376308E-01 2.6690393E-02 16 3.2537973E+01 1.4926392E-03 3.0448953E-01 -2.9463518E-01 -1.8907883E-01 -7.5703883E-02 1.6598563E-02 17 1.5089520E+01 -8.5381058E-04 2.9971140E-02 6.9379871E-01 6.2482034E-01 2.7061907E-01 -6.1289844E-02 18 7.7141957E+00 4.0799103E-04 -1.8590945E-03 6.3008886E-01 7.6581840E-01 3.5825567E-01 -8.7894383E-02 19 3.1881423E+00 -1.7693907E-04 4.2497183E-04 6.6686477E-02 -7.1685174E-01 -4.6627572E-01 1.2130068E-01 20 1.5464376E+00 7.9596832E-05 -3.0139543E-04 -6.1249264E-03 -7.6206947E-01 -6.9062759E-01 1.6973935E-01 21 4.3536865E-01 -2.4801987E-05 7.8835604E-05 1.5963646E-03 -4.1217536E-02 7.6523202E-01 -2.2601074E-01 22 1.8805724E-01 1.0911579E-05 -3.1291987E-05 -7.5067710E-04 8.5489511E-03 5.7806867E-01 -3.6532937E-01 23 2.6587420E-02 -3.0485992E-06 9.0396522E-06 1.8783142E-04 -1.9093409E-03 1.3030118E-02 8.0139661E-01 24 1.2233853E-02 1.6385442E-06 -4.9786855E-06 -1.0185958E-04 1.0230809E-03 -4.8127703E-03 3.4526826E-01 2p 3p 4p 5p 6p 1 5.6039529E+05 8.9283719E-05 -4.2029520E-05 1.8808097E-05 -6.3244633E-06 1.0660347E-06 2 8.1140369E+04 3.7197211E-04 -1.7638381E-04 7.9504627E-05 -2.6528264E-05 4.4527448E-06 3 1.7688281E+04 1.5723947E-03 -7.4736735E-04 3.3503996E-04 -1.1275012E-04 1.9004552E-05 4 4.9955799E+03 6.8285034E-03 -3.2826630E-03 1.4823286E-03 -4.9510938E-04 8.3158457E-05 5 1.6983662E+03 2.7539246E-02 -1.3381823E-02 6.0295804E-03 -2.0298739E-03 3.4198306E-04 6 6.5661525E+02 9.2884946E-02 -4.6619035E-02 2.1233991E-02 -7.1030988E-03 1.1933897E-03 7 2.7772729E+02 2.3699871E-01 -1.2448876E-01 5.6982691E-02 -1.9264589E-02 3.2473777E-03 8 1.2480816E+02 3.9632628E-01 -2.2383331E-01 1.0495432E-01 -3.5141479E-02 5.8980191E-03 9 5.8347096E+01 3.3424552E-01 -1.4317775E-01 5.9132278E-02 -2.0282230E-02 3.4528073E-03 10 2.7083048E+01 9.2152872E-02 3.0597670E-01 -1.9915191E-01 7.3536527E-02 -1.2552725E-02 11 1.3092754E+01 5.6055410E-04 5.9613526E-01 -4.4462130E-01 1.5848804E-01 -2.6565523E-02 12 6.3197295E+00 1.7669520E-03 2.3480369E-01 3.4385736E-02 -2.2860059E-02 3.5393150E-03 13 2.9854550E+00 -9.6910206E-04 1.2810666E-02 6.8364495E-01 -3.6253748E-01 6.4112291E-02 14 1.3836452E+00 3.2028193E-04 1.8258187E-03 4.1350120E-01 -1.6560354E-01 2.6407313E-02 15 4.7030767E-01 -1.1093376E-04 -4.2227268E-04 2.9321846E-02 6.0545032E-01 -1.1583248E-01 16 1.7620027E-01 3.9824357E-05 1.4119378E-04 -2.9304232E-03 5.5088748E-01 -1.5432973E-01 17 2.7056334E-02 -1.0335772E-05 -3.7103393E-05 6.4661893E-04 3.6351192E-02 5.4206796E-01 18 1.0981630E-02 5.2874262E-06 1.9150413E-05 -3.3292799E-04 -1.3408892E-02 5.4569959E-01 3d 4d 1 2.1645954E+03 6.8954648E-04 -2.9716898E-04 2 6.0906281E+02 6.1053258E-03 -2.6686588E-03 3 2.2801564E+02 3.2750681E-02 -1.4319934E-02 4 9.7532260E+01 1.1602387E-01 -5.1990123E-02 5 4.5071264E+01 2.7290237E-01 -1.2213171E-01 6 2.1594120E+01 4.0153971E-01 -1.7401877E-01 7 1.0589427E+01 3.0953567E-01 -5.5087838E-02 8 5.0852429E+00 8.7263849E-02 3.0464286E-01 9 2.3831525E+00 3.6355717E-03 5.1525481E-01 10 1.0677661E+00 4.8791889E-04 3.0000199E-01 11 4.0923587E-01 -1.7450015E-04 4.1270355E-02 ** Ba 138 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 5.6913503E+07 5.0256217E-05 -1.7673258E-05 7.9996752E-06 3.7236629E-06 -1.4653060E-06 -4.0689669E-07 2 1.2087511E+07 1.4839383E-04 -5.2344335E-05 2.3711027E-05 1.1032573E-05 -4.3413895E-06 -1.2057729E-06 3 3.2190810E+06 3.8588389E-04 -1.3660610E-04 6.1885878E-05 2.8818987E-05 -1.1341314E-05 -3.1490970E-06 4 9.5987090E+05 9.5271692E-04 -3.3934088E-04 1.5396299E-04 7.1638176E-05 -2.8191362E-05 -7.8308011E-06 5 3.1409860E+05 2.3375847E-03 -8.3804034E-04 3.8025255E-04 1.7722367E-04 -6.9752076E-05 -1.9364881E-05 6 1.1073294E+05 5.7394930E-03 -2.0773571E-03 9.4506861E-04 4.3970206E-04 -1.7304525E-04 -4.8078497E-05 7 4.1626551E+04 1.4065863E-02 -5.1414193E-03 2.3384797E-03 1.0913660E-03 -4.2962171E-04 -1.1924324E-04 8 1.6540040E+04 3.3811595E-02 -1.2589315E-02 5.7547627E-03 2.6775378E-03 -1.0538909E-03 -2.9291575E-04 9 6.8981950E+03 7.7481984E-02 -2.9693505E-02 1.3594308E-02 6.3613661E-03 -2.5052294E-03 -6.9509015E-04 10 3.0013667E+03 1.6068713E-01 -6.5703892E-02 3.0499906E-02 1.4215321E-02 -5.5984606E-03 -1.5570013E-03 11 1.3551971E+03 2.7601980E-01 -1.2722376E-01 5.9907162E-02 2.8278803E-02 -1.1154232E-02 -3.0929047E-03 12 6.3201503E+02 3.3036517E-01 -1.9245149E-01 9.5041573E-02 4.4669333E-02 -1.7635353E-02 -4.9147288E-03 13 3.0164032E+02 2.0557925E-01 -1.3241644E-01 6.6767486E-02 3.2850709E-02 -1.3037063E-02 -3.5899556E-03 14 1.3678347E+02 3.6386988E-02 2.4981080E-01 -1.6961430E-01 -8.9098164E-02 3.5867792E-02 9.9006351E-03 15 6.8513845E+01 -2.7988889E-03 5.8001071E-01 -5.4655445E-01 -2.9229149E-01 1.1880066E-01 3.3371854E-02 16 3.4658257E+01 1.5767964E-03 3.1765343E-01 -3.1563221E-01 -2.0211285E-01 8.5310570E-02 2.3487641E-02 17 1.6028751E+01 -8.7522777E-04 3.3353296E-02 6.7745468E-01 6.1417002E-01 -2.8062214E-01 -7.8672742E-02 18 8.2243604E+00 4.4121719E-04 -2.3222937E-03 6.4502804E-01 7.9622942E-01 -3.9075261E-01 -1.1385414E-01 19 3.4420404E+00 -1.9678937E-04 6.1436358E-04 7.2599034E-02 -6.9188346E-01 4.7240361E-01 1.4566502E-01 20 1.6930117E+00 9.5817688E-05 -4.0000937E-04 -6.9029443E-03 -7.8916028E-01 7.6560288E-01 2.4165834E-01 21 5.0837887E-01 -3.3241767E-05 1.2396969E-04 1.9973362E-03 -4.9513893E-02 -7.4373398E-01 -2.9893130E-01 22 2.3543389E-01 1.6137699E-05 -5.4723562E-05 -1.0078888E-03 1.0755845E-02 -6.2854610E-01 -4.4879020E-01 23 4.5460312E-02 -4.4037592E-06 1.5329144E-05 2.5448670E-04 -2.3089389E-03 -1.7590693E-02 7.1413019E-01 24 1.9459961E-02 2.0534539E-06 -7.2271063E-06 -1.1682428E-04 1.0539994E-03 5.3130715E-03 4.9284369E-01 2p 3p 4p 5p 6p 1 6.5504970E+05 8.0640431E-05 -3.8392408E-05 1.7458122E-05 -6.2513551E-06 1.5074649E-06 2 9.4601639E+04 3.1728810E-04 -1.5145900E-04 6.8971636E-05 -2.4676451E-05 5.9490431E-06 3 2.0456986E+04 1.3183985E-03 -6.3151631E-04 2.8721004E-04 -1.0298734E-04 2.4843119E-05 4 5.7152756E+03 5.8044637E-03 -2.8045378E-03 1.2817247E-03 -4.5825518E-04 1.1044666E-04 5 1.9242362E+03 2.3945977E-02 -1.1692491E-02 5.3345531E-03 -1.9159325E-03 4.6231360E-04 6 7.3838738E+02 8.3030937E-02 -4.1736423E-02 1.9244667E-02 -6.8869774E-03 1.6598316E-03 7 3.1064129E+02 2.1939959E-01 -1.1528801E-01 5.3368823E-02 -1.9245690E-02 4.6467125E-03 8 1.3907609E+02 3.8588085E-01 -2.1753401E-01 1.0324415E-01 -3.7036240E-02 8.9238976E-03 9 6.4889696E+01 3.5125103E-01 -1.6575661E-01 7.1992857E-02 -2.6141906E-02 6.3350160E-03 10 3.0362640E+01 1.0938032E-01 2.5438578E-01 -1.6870735E-01 6.6461756E-02 -1.6240044E-02 11 1.4779756E+01 2.7021859E-03 5.9270553E-01 -4.4619927E-01 1.7209797E-01 -4.1653947E-02 12 7.2844186E+00 1.8159306E-03 2.7973410E-01 -5.0283299E-02 1.0008623E-02 -2.5027400E-03 13 3.4366932E+00 -9.8385517E-04 2.3920440E-02 6.5774531E-01 -3.6955956E-01 9.3883855E-02 14 1.6081833E+00 3.3531078E-04 9.5771183E-04 4.7364892E-01 -2.3702633E-01 5.7862951E-02 15 5.7329213E-01 -1.3219173E-04 -1.5761559E-04 4.2225634E-02 5.7278562E-01 -1.6881985E-01 16 2.3237111E-01 5.4009581E-05 5.6772101E-05 -4.8194335E-03 5.8580503E-01 -2.3353437E-01 17 5.2833677E-02 -1.6540945E-05 -1.7508499E-05 1.1785966E-03 5.2527594E-02 4.7702062E-01 18 2.0250839E-02 7.1208035E-06 8.3054881E-06 -5.2283233E-04 -1.1547740E-02 6.4459392E-01 3d 4d 1 2.3701941E+03 6.1359953E-04 -2.7090404E-04 2 6.6427134E+02 5.5478249E-03 -2.4803536E-03 3 2.4823339E+02 3.0283896E-02 -1.3551122E-02 4 1.0615881E+02 1.0925020E-01 -5.0050411E-02 5 4.9099971E+01 2.6290191E-01 -1.2061285E-01 6 2.3578181E+01 3.9767755E-01 -1.7719877E-01 7 1.1602058E+01 3.1982496E-01 -6.9070786E-02 8 5.6144424E+00 9.6382868E-02 2.9010117E-01 9 2.6587323E+00 4.8346985E-03 5.1832045E-01 10 1.2088202E+00 4.9028052E-04 3.0919003E-01 11 4.7974221E-01 -1.8164630E-04 4.3099932E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 5.6913503E+07 1.9016281E-06 -6.6714987E-07 3.0173890E-07 1.4054728E-07 -5.5309071E-08 -1.5354306E-08 2 1.2087511E+07 1.5231828E-05 -5.3486254E-06 2.4221810E-06 1.1261090E-06 -4.4309643E-07 -1.2309509E-07 3 3.2190810E+06 7.0886567E-05 -2.4878644E-05 1.1251372E-05 5.2419354E-06 -2.0628759E-06 -5.7262962E-07 4 9.5987090E+05 2.8601427E-04 -1.0054512E-04 4.5550591E-05 2.1170140E-05 -8.3297813E-06 -2.3143871E-06 5 3.1409860E+05 1.0223450E-03 -3.5944844E-04 1.6256603E-04 7.5773016E-05 -2.9820424E-05 -8.2765856E-06 6 1.1073294E+05 3.3430302E-03 -1.1803386E-03 5.3524137E-04 2.4868025E-04 -9.7847676E-05 -2.7191279E-05 7 4.1626551E+04 1.0057375E-02 -3.5676330E-03 1.6151952E-03 7.5349132E-04 -2.9656677E-04 -8.2295390E-05 8 1.6540040E+04 2.7850204E-02 -1.0034678E-02 4.5665218E-03 2.1216846E-03 -8.3489793E-04 -2.3207627E-04 9 6.8981950E+03 7.0081715E-02 -2.5951231E-02 1.1821790E-02 5.5278392E-03 -2.1765303E-03 -6.0380463E-04 10 3.0013667E+03 1.5426021E-01 -6.0973721E-02 2.8175044E-02 1.3115801E-02 -5.1642335E-03 -1.4363044E-03 11 1.3551971E+03 2.7482752E-01 -1.2264325E-01 5.7503235E-02 2.7123527E-02 -1.0696599E-02 -2.9657755E-03 12 6.3201503E+02 3.3601928E-01 -1.9004338E-01 9.3530685E-02 4.3924425E-02 -1.7338466E-02 -4.8319958E-03 13 3.0164032E+02 2.1146920E-01 -1.3382685E-01 6.7555242E-02 3.3230188E-02 -1.3187743E-02 -3.6320551E-03 14 1.3678347E+02 3.7628218E-02 2.4734271E-01 -1.6689245E-01 -8.7597324E-02 3.5256078E-02 9.7302213E-03 15 6.8513845E+01 -2.9103698E-03 5.8131624E-01 -5.4531360E-01 -2.9139931E-01 1.1841904E-01 3.3264106E-02 16 3.4658257E+01 1.6359614E-03 3.1893042E-01 -3.1648318E-01 -2.0264369E-01 8.5532382E-02 2.3550466E-02 17 1.6028751E+01 -9.0718459E-04 3.3645767E-02 6.7693073E-01 6.1309909E-01 -2.8007659E-01 -7.8516642E-02 18 8.2243604E+00 4.5859622E-04 -2.4339185E-03 6.4580389E-01 7.9655548E-01 -3.9089372E-01 -1.1389278E-01 19 3.4420404E+00 -2.0471505E-04 6.8764070E-04 7.2573851E-02 -6.9178149E-01 4.7221421E-01 1.4560141E-01 20 1.6930117E+00 9.9646858E-05 -4.4852976E-04 -6.8429958E-03 -7.8930992E-01 7.6563510E-01 2.4166810E-01 21 5.0837887E-01 -3.4645126E-05 1.5408187E-04 1.9566357E-03 -4.9534619E-02 -7.4371072E-01 -2.9891237E-01 22 2.3543389E-01 1.6857246E-05 -7.6348031E-05 -9.7791897E-04 1.0765327E-02 -6.2857588E-01 -4.4879670E-01 23 4.5460312E-02 -4.6335479E-06 2.8376572E-05 2.3586114E-04 -2.3136547E-03 -1.7585667E-02 7.1413063E-01 24 1.9459961E-02 2.1780949E-06 -1.7030980E-05 -1.0270033E-04 1.0573753E-03 5.3090519E-03 4.9284418E-01 2p 3p 4p 5p 6p 1 6.5504970E+05 4.8873218E-06 -2.3302194E-06 1.0575710E-06 -3.7960000E-07 9.1597110E-08 2 9.4601639E+04 6.9482520E-05 -3.3281876E-05 1.5196569E-05 -5.4263212E-06 1.3074463E-06 3 2.0456986E+04 6.4507441E-04 -3.0892719E-04 1.4032215E-04 -5.0379409E-05 1.2156981E-05 4 5.7152756E+03 4.2785079E-03 -2.0643450E-03 9.4369550E-04 -3.3718095E-04 8.1252082E-05 5 1.9242362E+03 2.1049995E-02 -1.0249503E-02 4.6722944E-03 -1.6783420E-03 4.0500867E-04 6 7.3838738E+02 7.8610896E-02 -3.9405036E-02 1.8161635E-02 -6.4978896E-03 1.5659860E-03 7 3.1064129E+02 2.1450539E-01 -1.1244340E-01 5.2023554E-02 -1.8760013E-02 4.5294892E-03 8 1.3907609E+02 3.8262305E-01 -2.1537061E-01 1.0219414E-01 -3.6656559E-02 8.8322837E-03 9 6.4889696E+01 3.4995040E-01 -1.6534402E-01 7.1881354E-02 -2.6106665E-02 6.3265965E-03 10 3.0362640E+01 1.0799747E-01 2.5397049E-01 -1.6821684E-01 6.6257505E-02 -1.6190003E-02 11 1.4779756E+01 1.3496699E-03 5.9289131E-01 -4.4601890E-01 1.7201355E-01 -4.1633204E-02 12 7.2844186E+00 5.2584305E-04 2.8005951E-01 -5.0606717E-02 1.0159625E-02 -2.5400434E-03 13 3.4366932E+00 -1.9551536E-03 2.3993114E-02 6.5758004E-01 -3.6944011E-01 9.3852960E-02 14 1.6081833E+00 -7.4272128E-04 1.0291651E-03 4.7356461E-01 -2.3700205E-01 5.7857886E-02 15 5.7329213E-01 -1.0045438E-03 -1.0687168E-04 4.2108192E-02 5.7279559E-01 -1.6881851E-01 16 2.3237111E-01 -7.2459200E-04 1.0631486E-04 -4.9307612E-03 5.8583677E-01 -2.3354057E-01 17 5.2833677E-02 -7.7429858E-04 2.8007263E-05 1.0708125E-03 5.2548070E-02 4.7701266E-01 18 2.0250839E-02 -3.9095180E-04 3.3460297E-05 -5.7937919E-04 -1.1536385E-02 6.4459074E-01 3d 4d 1 2.3701941E+03 4.9528790E-04 -2.1840470E-04 2 6.6427134E+02 5.1787820E-03 -2.3147739E-03 3 2.4823339E+02 2.9449727E-02 -1.3171218E-02 4 1.0615881E+02 1.0800305E-01 -4.9461938E-02 5 4.9099971E+01 2.6164747E-01 -1.2000979E-01 6 2.3578181E+01 3.9693598E-01 -1.7685992E-01 7 1.1602058E+01 3.1957900E-01 -6.9091953E-02 8 5.6144424E+00 9.6238031E-02 2.8994382E-01 9 2.6587323E+00 4.7117626E-03 5.1825786E-01 10 1.2088202E+00 4.2300586E-04 3.0917779E-01 11 4.7974221E-01 -2.3897387E-04 4.3078635E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 5.6913503E+07 1.3848457E-04 -4.9355837E-05 2.2353655E-05 1.0415861E-05 -4.1002520E-06 -1.1377896E-06 2 1.2087511E+07 3.7075324E-04 -1.3244030E-04 6.0093665E-05 2.7960858E-05 -1.0995383E-05 -3.0575814E-06 3 3.2190810E+06 8.4313073E-04 -3.0124566E-04 1.3643479E-04 6.3605105E-05 -2.5047578E-05 -6.9459516E-06 4 9.5987090E+05 1.8069298E-03 -6.4835267E-04 2.9458698E-04 1.3701894E-04 -5.3873772E-05 -1.4988052E-05 5 3.1409860E+05 3.8028967E-03 -1.3671569E-03 6.2000425E-04 2.8917941E-04 -1.1391093E-04 -3.1579031E-05 6 1.1073294E+05 8.0742954E-03 -2.9242252E-03 1.3321007E-03 6.1947569E-04 -2.4356478E-04 -6.7757300E-05 7 4.1626551E+04 1.7540128E-02 -6.3938025E-03 2.9077884E-03 1.3573960E-03 -5.3467499E-04 -1.4823185E-04 8 1.6540040E+04 3.8766983E-02 -1.4394554E-02 6.5858795E-03 3.0649091E-03 -1.2065183E-03 -3.3567167E-04 9 6.8981950E+03 8.4210062E-02 -3.2192900E-02 1.4741116E-02 6.8966351E-03 -2.7159000E-03 -7.5304456E-04 10 3.0013667E+03 1.6884944E-01 -6.9058971E-02 3.2060678E-02 1.4933092E-02 -5.8798881E-03 -1.6358696E-03 11 1.3551971E+03 2.8322343E-01 -1.3094748E-01 6.1751087E-02 2.9174846E-02 -1.1510251E-02 -3.1906481E-03 12 6.3201503E+02 3.3274875E-01 -1.9534408E-01 9.6627312E-02 4.5408782E-02 -1.7926722E-02 -4.9973117E-03 13 3.0164032E+02 2.0366684E-01 -1.3194074E-01 6.6697219E-02 3.2874461E-02 -1.3054038E-02 -3.5934542E-03 14 1.3678347E+02 3.5189508E-02 2.5260857E-01 -1.7126934E-01 -8.9967822E-02 3.6220241E-02 9.9975965E-03 15 6.8513845E+01 -3.0706688E-03 5.8130233E-01 -5.4836186E-01 -2.9330922E-01 1.1922383E-01 3.3492320E-02 16 3.4658257E+01 1.5666575E-03 3.1701808E-01 -3.1499656E-01 -2.0189229E-01 8.5226547E-02 2.3462389E-02 17 1.6028751E+01 -9.0235517E-04 3.3192867E-02 6.7833692E-01 6.1502520E-01 -2.8101615E-01 -7.8783768E-02 18 8.2243604E+00 4.4501316E-04 -2.3917502E-03 6.4494663E-01 7.9621634E-01 -3.9076640E-01 -1.1385938E-01 19 3.4420404E+00 -2.0263827E-04 6.3304273E-04 7.2494265E-02 -6.9218300E-01 4.7259430E-01 1.4572335E-01 20 1.6930117E+00 9.5666686E-05 -4.0883294E-04 -6.9072488E-03 -7.8912786E-01 7.6559578E-01 2.4165692E-01 21 5.0837887E-01 -3.3795620E-05 1.2422769E-04 2.0021265E-03 -4.9493376E-02 -7.4377750E-01 -2.9894780E-01 22 2.3543389E-01 1.6261136E-05 -5.5455662E-05 -1.0104098E-03 1.0754879E-02 -6.2853744E-01 -4.4878848E-01 23 4.5460312E-02 -4.5409045E-06 1.5711882E-05 2.5412481E-04 -2.3103792E-03 -1.7589150E-02 7.1413307E-01 24 1.9459961E-02 2.0881239E-06 -7.4768072E-06 -1.1660354E-04 1.0547033E-03 5.3130227E-03 4.9284298E-01 2p 3p 4p 5p 6p 1 6.5504970E+05 8.4433794E-05 -3.9942744E-05 1.8096300E-05 -6.4925892E-06 1.5673593E-06 2 9.4601639E+04 3.4692022E-04 -1.6518670E-04 7.5408751E-05 -2.6920757E-05 6.4828126E-06 3 2.0456986E+04 1.4359613E-03 -6.8585767E-04 3.1122670E-04 -1.1174796E-04 2.6977158E-05 4 5.7152756E+03 6.1431400E-03 -2.9647941E-03 1.3560444E-03 -4.8445624E-04 1.1671278E-04 5 1.9242362E+03 2.4768872E-02 -1.2083867E-02 5.5102332E-03 -1.9797084E-03 4.7779828E-04 6 7.3838738E+02 8.4660212E-02 -4.2554651E-02 1.9625500E-02 -7.0219779E-03 1.6922065E-03 7 3.1064129E+02 2.2162548E-01 -1.1649805E-01 5.3929970E-02 -1.9450362E-02 4.6963613E-03 8 1.3907609E+02 3.8751227E-01 -2.1862721E-01 1.0379295E-01 -3.7232140E-02 8.9708703E-03 9 6.4889696E+01 3.5136975E-01 -1.6580560E-01 7.2005924E-02 -2.6151723E-02 6.3377895E-03 10 3.0362640E+01 1.0911225E-01 2.5506852E-01 -1.6910511E-01 6.6618913E-02 -1.6278549E-02 11 1.4779756E+01 2.6558015E-03 5.9300750E-01 -4.4650649E-01 1.7221792E-01 -4.1683068E-02 12 7.2844186E+00 1.8131306E-03 2.7962714E-01 -5.0115712E-02 9.9436185E-03 -2.4868910E-03 13 3.4366932E+00 -9.8467624E-04 2.3901420E-02 6.5786122E-01 -3.6963499E-01 9.3903183E-02 14 1.6081833E+00 3.3518077E-04 9.5236912E-04 4.7363580E-01 -2.3701428E-01 5.7859964E-02 15 5.7329213E-01 -1.3223829E-04 -1.5627267E-04 4.2217284E-02 5.7280713E-01 -1.6882636E-01 16 2.3237111E-01 5.3985925E-05 5.6236559E-05 -4.8194708E-03 5.8580395E-01 -2.3353482E-01 17 5.2833677E-02 -1.6527316E-05 -1.7437940E-05 1.1787698E-03 5.2526719E-02 4.7702243E-01 18 2.0250839E-02 7.1147076E-06 8.2698737E-06 -5.2288767E-04 -1.1547710E-02 6.4459382E-01 3d 4d 1 2.3701941E+03 6.3813103E-04 -2.8149616E-04 2 6.6427134E+02 5.6467453E-03 -2.5245160E-03 3 2.4823339E+02 3.0566864E-02 -1.3676835E-02 4 1.0615881E+02 1.0976788E-01 -5.0291331E-02 5 4.9099971E+01 2.6349452E-01 -1.2089122E-01 6 2.3578181E+01 3.9803427E-01 -1.7737253E-01 7 1.1602058E+01 3.1986971E-01 -6.9044439E-02 8 5.6144424E+00 9.6350971E-02 2.9022142E-01 9 2.6587323E+00 4.8301163E-03 5.1836855E-01 10 1.2088202E+00 4.8993727E-04 3.0918742E-01 11 4.7974221E-01 -1.8161971E-04 4.3097467E-02 Exponents of 5s5p polarizing functions -------------------------------------- s p d Cs 8.3066825E-02 7.7829480E-02 1.3056183E-01 Ba 1.0228793E-01 1.0095725E-01 1.6193673E-01 Exponents of correlating functions ---------------------------------- d (5s5p) d(6s6p) f(4d) f(3d) Cs 4.0923587E-01 3.2207555E+00 2.7983423E+01 Ba 4.7974221E-01 9.5309903E-02 3.4933487E+00 2.9431031E+01