6s-Block Triple-Zeta Basis Set Archive ====================================== Date: 5 Nov 2009 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, J. Phys. Chem. A (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk. For the 2p and 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 article. 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 3 functions for the 6p of Cs on the 6p eigenvalues of the 6p1 configuration, followed by reoptimization on the total energy of the 6p1 configuration of the functions for the 3p-5p outer antinodes with the 6p functions included and held fixed * Optimization of 3 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 * Replacement of the outermost d with the two 5p-correlating d functions 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 and 4d 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 (2d1f and 2f1g). * The correlating functions for the 6s in Ba (2d1f) were optimized in MR-SDCI calculations with the 6s and 6p orbitals in the active space. The inner d function of this set was almost identical to the outer 5p-correlating d function, and so the former was discarded. * The d function for the 6s in Cs was taken as 7/3 times the 2nd s exponent of the SCF set; this ratio matches the mean radii of the functions. * The inner core exponents were optimized in MR-SDCI calculations on the ground configuration, with double excitations from the specified shell into the correlating spinors, coupled to J=0. For 3d correlation, excitations into a 2f1g correlating space was used to optimize a 2f1g exponent set. For 2s2p correlation, excitations into a 2d1f correlating space were used to optimize an f exponent, with the d functions derived from uncontracted SCF primitives and held fixed. 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 functions (see below) for the 5s were included and their exponents were held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 5s (4th exponent) was applied to the outer p exponent for the 5p (4th 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 functions were included and their exponents were held fixed. * The ratio of the dipole polarizing d exponent to the outer correlating d exponent was applied to the correlating f exponent for the 5p to generate an f function. 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 6s6p correlating functions. 4. Exponents of 5s5p correlating functions. 5. Exponents of 4d correlating functions. 6. Exponents of 5s5p dipole polarizing 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. 1. Valence and outer core. To the SCF occupied set, add the following: 1st, 3rd, 4th, and 6th s primitives from the SCF set 1st, 3rd, 4th, and 6th p primitives from the SCF set 5s5p correlating 2d1f function (includes outermost 2d primitives from SCF set) valence correlating functions (1d for Cs, 1d1f for Ba) (HF + 4s4p3d1f/2f valence/outer core) 2. Core 4d correlation. To basis set 1, add the following: 7th and 9th s primitives from the SCF set 7th and 9th p primitives from the SCF set 3rd and 4th d primitives from the SCF set 3d correlating 2f1g set (HF + 4s4p3d1f/2f valence/outer core + 2s2p2d2f1g core) 3. Inner core correlation. Add the correlating functions to the basis sets for the desired shells; uncontract 2s2p2d for 3d correlation and for 2s2p correlation, and 2s2p1d for 1s correlation. The uncontracted functions should be chosen to span the radial maxima of the shells. 4. Outer core (5s5p) dipole polarization. To any of the above basis sets, add the s, p, d, and f polarizing functions. The p polarizing function could be omitted, since the p gap is fairly small. Dirac-Hartree-Fock basis sets ============================= ** Cs 133 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.4601395E+07 3.1363860E-05 -1.0983169E-05 4.9533871E-06 -2.2826354E-06 8.5822375E-07 -1.9743449E-07 2 1.9523977E+07 7.8746953E-05 -2.7634653E-05 1.2467035E-05 -5.7451758E-06 2.1598401E-06 -4.9687841E-07 3 6.4785880E+06 1.7181122E-04 -6.0441893E-05 2.7277518E-05 -1.2572305E-05 4.7273932E-06 -1.0875341E-06 4 2.3592699E+06 3.5283952E-04 -1.2457191E-04 5.6248679E-05 -2.5924963E-05 9.7457804E-06 -2.2420799E-06 5 9.2377262E+05 7.2527504E-04 -2.5720567E-04 1.1621371E-04 -5.3579378E-05 2.0149987E-05 -4.6354722E-06 6 3.7924125E+05 1.4926821E-03 -5.3219480E-04 2.4064757E-04 -1.1094137E-04 4.1702356E-05 -9.5941075E-06 7 1.6226386E+05 3.1052133E-03 -1.1142961E-03 5.0434086E-04 -2.3262504E-04 8.7506406E-05 -2.0130559E-05 8 7.1888318E+04 6.5094396E-03 -2.3530652E-03 1.0661441E-03 -4.9167293E-04 1.8479747E-04 -4.2516131E-05 9 3.2881410E+04 1.3664154E-02 -4.9891560E-03 2.2639177E-03 -1.0449015E-03 3.9319585E-04 -9.0452579E-05 10 1.5484777E+04 2.8371331E-02 -1.0507245E-02 4.7779288E-03 -2.2048860E-03 8.2863052E-04 -1.9065111E-04 11 7.4916229E+03 5.7195401E-02 -2.1716450E-02 9.9128238E-03 -4.5817027E-03 1.7250930E-03 -3.9684904E-04 12 3.7145152E+03 1.0885298E-01 -4.3160546E-02 1.9833158E-02 -9.1716442E-03 3.4471530E-03 -7.9319871E-04 13 1.8827083E+03 1.8657926E-01 -8.0202140E-02 3.7326731E-02 -1.7329044E-02 6.5339018E-03 -1.5031772E-03 14 9.7317584E+02 2.6573505E-01 -1.3147564E-01 6.2614318E-02 -2.9170098E-02 1.0972035E-02 -2.5254306E-03 15 5.1168159E+02 2.7292411E-01 -1.6843280E-01 8.3413515E-02 -3.9288008E-02 1.4883666E-02 -3.4246914E-03 16 2.7226257E+02 1.6045686E-01 -1.0306346E-01 5.2824697E-02 -2.4942472E-02 9.3306278E-03 -2.1506170E-03 17 1.4339908E+02 3.5351266E-02 1.6690808E-01 -1.1192506E-01 5.5819666E-02 -2.1127308E-02 4.8765990E-03 18 7.8364395E+01 4.9977128E-04 4.7784682E-01 -4.0267470E-01 2.1428450E-01 -8.3503721E-02 1.9270411E-02 19 4.3025179E+01 6.9484605E-04 4.1228399E-01 -4.6173854E-01 2.5958963E-01 -1.0089772E-01 2.3359591E-02 20 2.3338694E+01 -4.4595783E-04 1.1612570E-01 5.7834953E-02 -3.4428268E-02 1.0531310E-02 -2.4543713E-03 21 1.3260250E+01 2.4313316E-04 4.1271887E-03 6.9685515E-01 -6.6038284E-01 2.9880943E-01 -7.0164219E-02 22 7.5104959E+00 -1.8552672E-04 2.3673278E-03 4.8626843E-01 -6.5763440E-01 2.9602468E-01 -6.9863078E-02 23 4.1800356E+00 1.1485626E-04 -1.1707457E-03 8.8840229E-02 2.7636883E-01 -1.5300739E-01 3.6799281E-02 24 2.2815786E+00 -6.0473103E-05 3.9335663E-04 4.7577305E-03 8.4622004E-01 -6.2451310E-01 1.5803492E-01 25 1.2368524E+00 3.2106957E-05 -2.5750313E-04 8.8203832E-04 3.7010845E-01 -4.4402760E-01 1.1977254E-01 26 5.9137479E-01 -1.4816607E-05 1.1372537E-04 -1.4346826E-04 2.5385575E-02 4.0746288E-01 -1.3570175E-01 27 2.9826883E-01 7.1310486E-06 -4.9863549E-05 -3.2649092E-05 7.2840177E-05 7.4378655E-01 -2.4624084E-01 28 1.4483046E-01 -2.5001399E-06 1.8821588E-05 -2.0998308E-05 4.5437696E-04 2.6576467E-01 -2.7177297E-01 29 3.2774315E-02 1.1320431E-06 -8.2500630E-06 3.1395516E-06 -4.8086009E-05 5.5879532E-03 5.1007818E-01 30 1.8792948E-02 -1.0882617E-06 7.9256398E-06 -2.8786655E-06 3.9433604E-05 -2.5314617E-03 4.8954769E-01 31 1.0610231E-02 3.6153044E-07 -2.6378350E-06 1.0670824E-06 -1.4891810E-05 7.0741700E-04 1.8248534E-01 2p- 3p- 4p- 5p- 6p- 1 9.1039653E+06 3.5403947E-05 -1.6688939E-05 7.4933719E-06 -2.5407939E-06 4.2002313E-07 2 1.4394870E+06 1.0987906E-04 -5.1801267E-05 2.3258727E-05 -7.8859403E-06 1.3036160E-06 3 3.1189700E+05 2.9513776E-04 -1.3918564E-04 6.2502833E-05 -2.1195092E-05 3.5038878E-06 4 8.1662843E+04 7.3956017E-04 -3.4907855E-04 1.5676095E-04 -5.3143280E-05 8.7846339E-06 5 2.4760610E+04 1.8471580E-03 -8.7379968E-04 3.9269875E-04 -1.3322626E-04 2.2026762E-05 6 8.5212286E+03 4.8378416E-03 -2.2984069E-03 1.0332601E-03 -3.5019330E-04 5.7879865E-05 7 3.2723214E+03 1.3408699E-02 -6.4218343E-03 2.8942038E-03 -9.8293670E-04 1.6254685E-04 8 1.3739675E+03 3.7342648E-02 -1.8144140E-02 8.1919904E-03 -2.7771872E-03 4.5896516E-04 9 6.1882483E+02 9.6147607E-02 -4.8017645E-02 2.1835377E-02 -7.4321600E-03 1.2294090E-03 10 2.9430158E+02 2.0697371E-01 -1.0787574E-01 4.9403511E-02 -1.6780905E-02 2.7732085E-03 11 1.4567392E+02 3.3162379E-01 -1.8263581E-01 8.5010314E-02 -2.9110641E-02 4.8194314E-03 12 7.4353410E+01 3.2745775E-01 -1.6883330E-01 7.6245640E-02 -2.5636621E-02 4.2265545E-03 13 3.8570854E+01 1.5183546E-01 8.8148416E-02 -6.6386855E-02 2.3875131E-02 -3.9456575E-03 14 2.0063076E+01 2.1994890E-02 4.5571035E-01 -3.0864327E-01 1.1453073E-01 -1.9111784E-02 15 1.0693286E+01 9.7953277E-04 4.4808257E-01 -3.2976001E-01 1.1927794E-01 -1.9719063E-02 16 5.6260338E+00 -1.8145160E-04 1.3295632E-01 1.9061912E-01 -9.7967542E-02 1.6506742E-02 17 2.8934972E+00 3.5990383E-06 8.0744818E-03 6.2004427E-01 -3.2009786E-01 5.5108644E-02 18 1.4656509E+00 -7.2853749E-05 1.1587583E-03 3.6969311E-01 -1.9278865E-01 3.2384751E-02 19 6.6021434E-01 2.3038767E-05 -2.5842026E-04 4.4118215E-02 3.4161930E-01 -6.5947078E-02 20 3.0535463E-01 -1.2245989E-05 1.1083202E-04 -1.1278370E-03 5.8615591E-01 -1.1983537E-01 21 1.3576701E-01 4.7882362E-06 -4.6681706E-05 7.2003235E-04 2.7176702E-01 -1.0136741E-01 22 3.5458351E-02 -1.9182387E-06 1.8833215E-05 -2.4492851E-04 1.5066146E-02 3.2335959E-01 23 1.6030003E-02 1.4237495E-06 -1.3826990E-05 1.6860563E-04 -5.0293767E-03 6.1558873E-01 24 7.5897130E-03 -5.1910352E-07 5.0517963E-06 -6.1504132E-05 1.6543461E-03 1.6920050E-01 2p+ 3p+ 4p+ 5p+ 6p+ 1 9.1039653E+06 1.6058435E-07 -7.6715628E-08 3.4548989E-08 -1.1539684E-08 1.9608635E-09 2 1.4394870E+06 1.4292017E-06 -6.8301142E-07 3.0686109E-07 -1.0205362E-07 1.7372068E-08 3 3.1189700E+05 1.0293811E-05 -4.9279399E-06 2.2197718E-06 -7.4120060E-07 1.2596790E-07 4 8.1662843E+04 6.5388188E-05 -3.1333920E-05 1.4089078E-05 -4.6882927E-06 7.9791871E-07 5 2.4760610E+04 3.6802903E-04 -1.7674804E-04 7.9647407E-05 -2.6586563E-05 4.5192634E-06 6 8.5212286E+03 1.7941595E-03 -8.6395241E-04 3.8893009E-04 -1.2948780E-04 2.2035313E-05 7 3.2723214E+03 7.4800723E-03 -3.6252807E-03 1.6365315E-03 -5.4636279E-04 9.2882256E-05 8 1.3739675E+03 2.6516657E-02 -1.3013897E-02 5.8816542E-03 -1.9597354E-03 3.3350339E-04 9 6.1882483E+02 7.8708842E-02 -3.9656489E-02 1.8047617E-02 -6.0347998E-03 1.0260056E-03 10 2.9430158E+02 1.8621023E-01 -9.7827076E-02 4.4836080E-02 -1.4973322E-02 2.5489713E-03 11 1.4567392E+02 3.2243664E-01 -1.7968539E-01 8.3715742E-02 -2.8142035E-02 4.7842739E-03 12 7.4353410E+01 3.4569082E-01 -1.8986036E-01 8.7344267E-02 -2.9071834E-02 4.9567750E-03 13 3.8570854E+01 1.7842571E-01 4.1397253E-02 -3.9609464E-02 1.4278661E-02 -2.4722713E-03 14 2.0063076E+01 3.0363369E-02 4.2790767E-01 -2.8749908E-01 1.0418001E-01 -1.7766584E-02 15 1.0693286E+01 1.2237225E-03 4.7854449E-01 -3.6026727E-01 1.2972550E-01 -2.2313368E-02 16 5.6260338E+00 -1.0664185E-04 1.6200864E-01 1.2588168E-01 -6.8096319E-02 1.2186595E-02 17 2.8934972E+00 -4.4148569E-05 1.2035760E-02 6.0810978E-01 -3.0140395E-01 5.2479778E-02 18 1.4656509E+00 -6.2041344E-05 1.3885504E-03 4.1572750E-01 -2.3065969E-01 4.1418684E-02 19 6.6021434E-01 1.6609156E-05 -2.9809019E-04 5.9867534E-02 2.8434521E-01 -5.8007963E-02 20 3.0535463E-01 -9.1934026E-06 1.3099586E-04 -1.9363764E-03 5.8643512E-01 -1.1600986E-01 21 1.3576701E-01 3.6691682E-06 -5.6056736E-05 1.1915591E-03 3.2298875E-01 -1.2478262E-01 22 3.5458351E-02 -1.4824810E-06 2.2781817E-05 -4.2474328E-04 2.6342661E-02 2.7768655E-01 23 1.6030003E-02 1.0983183E-06 -1.6731178E-05 2.9952737E-04 -1.0305337E-02 6.4222498E-01 24 7.5897130E-03 -4.0083859E-07 6.1160644E-06 -1.0936813E-04 3.4748201E-03 1.8797796E-01 3d- 4d- 1 6.7650642E+03 1.2220992E-04 -5.2872983E-05 2 1.8089408E+03 8.5966833E-04 -3.7348230E-04 3 6.6002032E+02 4.7937615E-03 -2.0856637E-03 4 2.8173174E+02 2.0692087E-02 -9.0814047E-03 5 1.3187429E+02 6.8015051E-02 -3.0123085E-02 6 6.5513295E+01 1.6884787E-01 -7.6196921E-02 7 3.3780972E+01 2.9871642E-01 -1.3263178E-01 8 1.7767904E+01 3.5675950E-01 -1.4711123E-01 9 9.4761546E+00 2.3696161E-01 -6.4686315E-03 10 5.0070103E+00 6.9041351E-02 2.8048232E-01 11 2.5783331E+00 5.7066292E-03 4.4864140E-01 12 1.3024251E+00 1.7042669E-04 3.1636557E-01 13 6.2934575E-01 -8.6678665E-05 9.1053090E-02 14 2.7938275E-01 -1.6159578E-06 7.5035172E-03 3d+ 4d+ 1 6.7650642E+03 5.1165390E-05 -2.2077053E-05 2 1.8089408E+03 5.9804525E-04 -2.5954445E-04 3 6.6002032E+02 4.0096675E-03 -1.7410025E-03 4 2.8173174E+02 1.8800271E-02 -8.2367465E-03 5 1.3187429E+02 6.4432825E-02 -2.8478802E-02 6 6.5513295E+01 1.6372444E-01 -7.3785793E-02 7 3.3780972E+01 2.9473306E-01 -1.3093035E-01 8 1.7767904E+01 3.5864129E-01 -1.4899251E-01 9 9.4761546E+00 2.4361123E-01 -1.4549047E-02 10 5.0070103E+00 7.2982692E-02 2.7055526E-01 11 2.5783331E+00 6.2773596E-03 4.4785265E-01 12 1.3024251E+00 1.8993462E-04 3.2518790E-01 13 6.2934575E-01 -8.2593814E-05 9.6730808E-02 14 2.7938275E-01 -2.4807075E-06 8.3458190E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.4601395E+07 -5.1899316E-05 1.8144346E-05 -8.1810987E-06 3.7701851E-06 -1.4177832E-06 3.2615410E-07 2 1.9523977E+07 -1.8247764E-04 6.3790662E-05 -2.8762001E-05 1.3251634E-05 -4.9807408E-06 1.1458545E-06 3 6.4785880E+06 -3.7399503E-04 1.3078735E-04 -5.8973201E-05 2.7178827E-05 -1.0221763E-05 2.3514412E-06 4 2.3592699E+06 -7.3538327E-04 2.5719320E-04 -1.1597115E-04 5.3428839E-05 -2.0078560E-05 4.6192903E-06 5 9.2377262E+05 -1.3484898E-03 4.7197575E-04 -2.1284598E-04 9.8102787E-05 -3.6901253E-05 8.4887448E-06 6 3.7924125E+05 -2.4215878E-03 8.4814223E-04 -3.8251838E-04 1.7622658E-04 -6.6217439E-05 1.5234272E-05 7 1.6226386E+05 -4.2030605E-03 1.4751037E-03 -6.6550176E-04 3.0678223E-04 -1.1541355E-04 2.6549371E-05 8 7.1888318E+04 -7.1193539E-03 2.5061396E-03 -1.1311583E-03 5.2117842E-04 -1.9581189E-04 4.5050203E-05 9 3.2881410E+04 -1.1691914E-02 4.1437244E-03 -1.8722771E-03 8.6342350E-04 -3.2490145E-04 7.4738699E-05 10 1.5484777E+04 -1.8556549E-02 6.6552399E-03 -3.0125112E-03 1.3887457E-03 -5.2173020E-04 1.2003821E-04 11 7.4916229E+03 -2.8093777E-02 1.0319620E-02 -4.6886623E-03 2.1650618E-03 -8.1510663E-04 1.8750427E-04 12 3.7145152E+03 -3.9712821E-02 1.5234509E-02 -6.9686167E-03 3.2193037E-03 -1.2096217E-03 2.7833224E-04 13 1.8827083E+03 -5.0226884E-02 2.0908853E-02 -9.6892998E-03 4.4943294E-03 -1.6943664E-03 3.8979122E-04 14 9.7317584E+02 -5.2652466E-02 2.5271340E-02 -1.1989047E-02 5.5806771E-03 -2.0986674E-03 4.8304133E-04 15 5.1168159E+02 -3.9785082E-02 2.3891712E-02 -1.1797615E-02 5.5534849E-03 -2.1036353E-03 4.8403290E-04 16 2.7226257E+02 -1.7203499E-02 1.0881646E-02 -5.5845355E-03 2.6377806E-03 -9.8700434E-04 2.2749116E-04 17 1.4339908E+02 -2.7619356E-03 -1.2472874E-02 8.3112806E-03 -4.1392300E-03 1.5659131E-03 -3.6143812E-04 18 7.8364395E+01 -2.8514613E-05 -2.6749302E-02 2.2439666E-02 -1.1931979E-02 4.6491050E-03 -1.0728665E-03 19 4.3025179E+01 -2.9597202E-05 -1.7152451E-02 1.9146931E-02 -1.0760451E-02 4.1820801E-03 -9.6821395E-04 20 2.3338694E+01 1.3965823E-05 -3.5629659E-03 -1.7379097E-03 1.0278393E-03 -3.1167606E-04 7.2631246E-05 21 1.3260250E+01 -5.7338902E-06 -9.4770667E-05 -1.6039140E-02 1.5184825E-02 -6.8696636E-03 1.6130493E-03 22 7.5104959E+00 3.2665693E-06 -4.1571216E-05 -8.4295987E-03 1.1392819E-02 -5.1283417E-03 1.2103131E-03 23 4.1800356E+00 -1.4996642E-06 1.5442260E-05 -1.1491131E-03 -3.5685959E-03 1.9751746E-03 -4.7502932E-04 24 2.2815786E+00 5.7736917E-07 -3.9180225E-06 -4.5430861E-05 -8.0786307E-03 5.9609577E-03 -1.5084020E-03 25 1.2368524E+00 -2.2277122E-07 1.8897723E-06 -6.2138467E-06 -2.6018430E-03 3.1210162E-03 -8.4187095E-04 26 5.9137479E-01 6.9496780E-08 -5.8849930E-07 7.0363223E-07 -1.2338015E-04 -1.9801731E-03 6.5946383E-04 27 2.9826883E-01 -2.2953619E-08 1.8950175E-07 1.0970043E-07 -2.5917599E-07 -2.5671732E-03 8.4988155E-04 28 1.4483046E-01 5.3406952E-09 -5.1198493E-08 5.1584104E-08 -1.0901912E-06 -6.3919705E-04 6.5363198E-04 29 3.2774315E-02 -9.3246772E-10 1.2108258E-08 -4.0856899E-09 5.3777146E-08 -6.3930034E-06 -5.8357636E-04 30 1.8792948E-02 5.7126669E-10 -9.4952629E-09 2.9821474E-09 -3.2935880E-08 2.1928739E-06 -4.2412184E-04 31 1.0610231E-02 -9.9428321E-11 2.6485775E-09 -8.6815087E-10 9.2566452E-09 -4.6039993E-07 -1.1879157E-04 2p- 3p- 4p- 5p- 6p- 1 9.1039653E+06 -8.9137690E-06 4.2045188E-06 -1.8886044E-06 6.4075428E-07 -1.0594206E-07 2 1.4394870E+06 -3.1683920E-05 1.4955417E-05 -6.7139652E-06 2.2746153E-06 -3.7592478E-07 3 3.1189700E+05 -9.4000101E-05 4.4432961E-05 -1.9972130E-05 6.7800407E-06 -1.1211838E-06 4 8.1662843E+04 -2.6561395E-04 1.2576108E-04 -5.6483175E-05 1.9130960E-05 -3.1614511E-06 5 2.4760610E+04 -7.2174882E-04 3.4261401E-04 -1.5414918E-04 5.2349115E-05 -8.6573648E-06 6 8.5212286E+03 -1.8537075E-03 8.8310787E-04 -3.9710360E-04 1.3451468E-04 -2.2228585E-05 7 3.2723214E+03 -4.4086039E-03 2.1151883E-03 -9.5379432E-04 3.2407887E-04 -5.3598898E-05 8 1.3739675E+03 -9.5021067E-03 4.6213969E-03 -2.0867112E-03 7.0728834E-04 -1.1688099E-04 9 6.1882483E+02 -1.7942795E-02 8.9676806E-03 -4.0787187E-03 1.3884880E-03 -2.2968887E-04 10 2.9430158E+02 -2.7796711E-02 1.4504097E-02 -6.6435084E-03 2.2565205E-03 -3.7290511E-04 11 1.4567392E+02 -3.1956750E-02 1.7636287E-02 -8.2122918E-03 2.8125224E-03 -4.6563847E-04 12 7.4353410E+01 -2.2681011E-02 1.1752515E-02 -5.3140265E-03 1.7871107E-03 -2.9463050E-04 13 3.8570854E+01 -7.4734119E-03 -4.4816714E-03 3.3575183E-03 -1.2067459E-03 1.9941944E-04 14 2.0063076E+01 -6.5687986E-04 -1.6659179E-02 1.1270086E-02 -4.1813409E-03 6.9773276E-04 15 1.0693286E+01 6.4664732E-05 -1.1966882E-02 8.8032566E-03 -3.1844179E-03 5.2645551E-04 16 5.6260338E+00 6.3259047E-05 -2.5784656E-03 -3.6792091E-03 1.8916684E-03 -3.1873292E-04 17 2.8934972E+00 3.5997749E-05 -1.1410314E-04 -8.6004876E-03 4.4402893E-03 -7.6445190E-04 18 1.4656509E+00 2.4644404E-05 -1.2744777E-05 -3.6487354E-03 1.9034515E-03 -3.1975165E-04 19 6.6021434E-01 1.5070981E-05 8.9044058E-07 -2.9041984E-04 -2.2649782E-03 4.3722115E-04 20 3.0535463E-01 6.8812448E-06 -8.6838613E-07 6.0383519E-06 -2.6428211E-03 5.4029342E-04 21 1.3576701E-01 5.9147510E-06 -1.8024605E-07 -1.3462701E-06 -8.1714305E-04 3.0475677E-04 22 3.5458351E-02 3.2140932E-06 -2.0239498E-07 8.2199922E-07 -2.3229071E-05 -4.9676285E-04 23 1.6030003E-02 -3.3525087E-07 3.2254581E-08 -2.2110859E-07 5.2046453E-06 -6.3588589E-04 24 7.5897130E-03 1.3049313E-06 -7.4066313E-08 2.2465959E-07 -1.2092209E-06 -1.2025618E-04 2p+ 3p+ 4p+ 5p+ 6p+ 1 9.1039653E+06 -4.6348151E-07 2.2139978E-07 -1.0000190E-07 3.3574998E-08 -5.6931070E-09 2 1.4394870E+06 -3.5209816E-06 1.6792484E-06 -7.5280772E-07 2.4956310E-07 -4.2536210E-08 3 3.1189700E+05 -1.9887408E-05 9.4968541E-06 -4.2795014E-06 1.4310987E-06 -2.4305682E-07 4 8.1662843E+04 -9.1191314E-05 4.3530515E-05 -1.9549241E-05 6.4991831E-06 -1.1064658E-06 5 2.4760610E+04 -3.5037459E-04 1.6752035E-04 -7.5436719E-05 2.5186289E-05 -4.2805222E-06 6 8.5212286E+03 -1.1391798E-03 5.4586316E-04 -2.4546316E-04 8.1692194E-05 -1.3902703E-05 7 3.2723214E+03 -3.1736317E-03 1.5305562E-03 -6.9027512E-04 2.3043172E-04 -3.9171464E-05 8 1.3739675E+03 -7.6179478E-03 3.7208845E-03 -1.6799943E-03 5.5963531E-04 -9.5238388E-05 9 6.1882483E+02 -1.5570870E-02 7.8103793E-03 -3.5514060E-03 1.1873685E-03 -2.0186524E-04 10 2.9430158E+02 -2.5775836E-02 1.3488488E-02 -6.1773044E-03 2.0626346E-03 -3.5112982E-04 11 1.4567392E+02 -3.1654399E-02 1.7582120E-02 -8.1866071E-03 2.7517449E-03 -4.6780349E-04 12 7.4353410E+01 -2.4355173E-02 1.3347659E-02 -6.1398201E-03 2.0435918E-03 -3.4843374E-04 13 3.8570854E+01 -9.0717023E-03 -2.0686056E-03 1.9868111E-03 -7.1626328E-04 1.2403095E-04 14 2.0063076E+01 -1.1143301E-03 -1.5625117E-02 1.0490954E-02 -3.8011373E-03 6.4822799E-04 15 1.0693286E+01 -3.2643237E-05 -1.2773569E-02 9.6115945E-03 -3.4608740E-03 5.9528469E-04 16 5.6260338E+00 2.0094316E-06 -3.1376174E-03 -2.4330519E-03 1.3162191E-03 -2.3555677E-04 17 2.8934972E+00 6.4653655E-07 -1.6722916E-04 -8.4393201E-03 4.1823730E-03 -7.2821824E-04 18 1.4656509E+00 5.9676767E-07 -1.3689883E-05 -4.1067678E-03 2.2783696E-03 -4.0911782E-04 19 6.6021434E-01 -1.0234422E-07 1.9624440E-06 -3.9693483E-04 -1.8848982E-03 3.8452645E-04 20 3.0535463E-01 3.7511086E-08 -5.8340092E-07 8.7315139E-06 -2.6438961E-03 5.2301569E-04 21 1.3576701E-01 -9.5155700E-09 1.6572652E-07 -3.5824445E-06 -9.7097784E-04 3.7512064E-04 22 3.5458351E-02 1.7005099E-09 -3.3925444E-08 6.5256946E-07 -4.0471830E-05 -4.2661154E-04 23 1.6030003E-02 -7.0478893E-10 1.6479157E-08 -3.0939690E-07 1.0645759E-05 -6.6339887E-04 24 7.5897130E-03 1.1902081E-10 -4.0360363E-09 7.7726806E-08 -2.4700496E-06 -1.3361034E-04 3d- 4d- 1 6.7650642E+03 -4.6214750E-05 1.9982923E-05 2 1.8089408E+03 -2.6872325E-04 1.1680979E-04 3 6.6002032E+02 -1.0610577E-03 4.6160205E-04 4 2.8173174E+02 -3.1905144E-03 1.4003858E-03 5 1.3187429E+02 -7.3708505E-03 3.2644301E-03 6 6.5513295E+01 -1.3051615E-02 5.8907680E-03 7 3.3780972E+01 -1.6671390E-02 7.4044378E-03 8 1.7767904E+01 -1.4476713E-02 5.9726107E-03 9 9.4761546E+00 -7.0256883E-03 1.9318784E-04 10 5.0070103E+00 -1.4832586E-03 -6.0550324E-03 11 2.5783331E+00 -8.4576180E-05 -6.9526476E-03 12 1.3024251E+00 1.2033535E-08 -3.4847178E-03 13 6.2934575E-01 1.3097624E-06 -6.9707236E-04 14 2.7938275E-01 4.7558269E-07 -3.8083390E-05 3d+ 4d+ 1 6.7650642E+03 -3.4572113E-05 1.4899501E-05 2 1.8089408E+03 -2.2789560E-04 9.8832351E-05 3 6.6002032E+02 -9.5836355E-04 4.1576940E-04 4 2.8173174E+02 -2.9902044E-03 1.3091576E-03 5 1.3187429E+02 -7.0778068E-03 3.1262941E-03 6 6.5513295E+01 -1.2741829E-02 5.7392512E-03 7 3.3780972E+01 -1.6511332E-02 7.3316684E-03 8 1.7767904E+01 -1.4588912E-02 6.0592123E-03 9 9.4761546E+00 -7.2421542E-03 4.3492441E-04 10 5.0070103E+00 -1.5772861E-03 -5.8423378E-03 11 2.5783331E+00 -9.7432430E-05 -6.9416650E-03 12 1.3024251E+00 -2.0597789E-06 -3.5827572E-03 13 6.2934575E-01 6.1885983E-07 -7.4082674E-04 14 2.7938275E-01 1.6662964E-08 -4.2590049E-05 ** Ba 138 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.2808697E+07 3.4607993E-05 -1.2167509E-05 5.5081083E-06 2.5635625E-06 1.0090485E-06 -2.8055952E-07 2 1.8979076E+07 8.7180118E-05 -3.0718115E-05 1.3910013E-05 6.4745617E-06 2.5486968E-06 -7.0869421E-07 3 6.2558698E+06 1.9132451E-04 -6.7588009E-05 3.0618284E-05 1.4252213E-05 5.6097841E-06 -1.5597185E-06 4 2.2580049E+06 3.9629298E-04 -1.4052035E-04 6.3689811E-05 2.9651569E-05 1.1673394E-05 -3.2460781E-06 5 8.7461816E+05 8.2201864E-04 -2.9286247E-04 1.3283793E-04 6.1848700E-05 2.4343922E-05 -6.7681630E-06 6 3.5515368E+05 1.7070845E-03 -6.1163055E-04 2.7763205E-04 1.2930103E-04 5.0911841E-05 -1.4158415E-05 7 1.5040957E+05 3.5805179E-03 -1.2917923E-03 5.8703019E-04 2.7341738E-04 1.0761623E-04 -2.9917598E-05 8 6.6041723E+04 7.5593909E-03 -2.7487353E-03 1.2503707E-03 5.8262967E-04 2.2946054E-04 -6.3819634E-05 9 2.9976020E+04 1.5953969E-02 -5.8655212E-03 2.6730273E-03 1.2456907E-03 4.9029165E-04 -1.3628873E-04 10 1.4022227E+04 3.3221297E-02 -1.2408093E-02 5.6668739E-03 2.6430352E-03 1.0412985E-03 -2.8966332E-04 11 6.7428750E+03 6.6836523E-02 -2.5681872E-02 1.1783493E-02 5.4990492E-03 2.1646152E-03 -6.0163705E-04 12 3.3247760E+03 1.2574041E-01 -5.0773617E-02 2.3469588E-02 1.0976198E-02 4.3279889E-03 -1.2042907E-03 13 1.6770970E+03 2.0926227E-01 -9.2757553E-02 4.3535404E-02 2.0414541E-02 8.0414061E-03 -2.2347158E-03 14 8.6363815E+02 2.8017932E-01 -1.4565433E-01 7.0172865E-02 3.3128490E-02 1.3097485E-02 -3.6474255E-03 15 4.5294356E+02 2.5569484E-01 -1.6741990E-01 8.4272506E-02 4.0102673E-02 1.5822679E-02 -4.3934811E-03 16 2.4093238E+02 1.2192205E-01 -5.3613294E-02 2.5970573E-02 1.2438214E-02 5.0114278E-03 -1.4140631E-03 17 1.2681695E+02 1.8788090E-02 2.7029938E-01 -1.8985536E-01 -9.7707480E-02 -3.9500669E-02 1.1060434E-02 18 6.8820002E+01 2.2098437E-04 5.1406402E-01 -4.7710521E-01 -2.6023453E-01 -1.0558597E-01 2.9415182E-02 19 3.7418338E+01 1.4821551E-04 3.2783549E-01 -3.6679541E-01 -2.1667632E-01 -9.1108725E-02 2.5718672E-02 20 1.9511818E+01 -1.1669846E-04 5.7819013E-02 3.5801378E-01 2.6910320E-01 1.1994242E-01 -3.4290719E-02 21 1.1034418E+01 1.3198312E-05 -1.2486804E-03 7.3191050E-01 8.4377401E-01 4.0507280E-01 -1.1524840E-01 22 6.0825619E+00 -1.3183278E-05 1.3561157E-03 2.8307629E-01 2.8851049E-01 1.3196343E-01 -3.8803749E-02 23 3.1805489E+00 1.2041271E-05 -8.0787007E-04 2.2350047E-02 -7.7419040E-01 -5.0825096E-01 1.5450052E-01 24 1.6881343E+00 -2.8614930E-06 2.5712135E-04 1.7045388E-03 -6.6530005E-01 -7.1653104E-01 2.3272527E-01 25 7.8386770E-01 1.7835875E-06 -1.4879282E-04 -1.4861188E-04 -8.2165904E-02 1.2219158E-01 -5.5051174E-02 26 4.2029141E-01 -1.2826941E-06 9.2308829E-05 -7.9243254E-06 6.0274293E-03 8.2857888E-01 -3.4957184E-01 27 2.0633581E-01 3.4821573E-07 -2.9423298E-05 -5.5823391E-05 -2.3557255E-03 4.2174908E-01 -3.7330732E-01 28 5.8404886E-02 -1.5815803E-07 1.2418419E-05 1.2750358E-05 5.6830543E-04 1.5944989E-02 3.7296769E-01 29 3.0984615E-02 1.2140148E-07 -9.3464894E-06 -8.3132999E-06 -3.9231996E-04 -6.2173191E-03 6.3359490E-01 30 1.5330584E-02 -3.2828723E-08 2.6254159E-06 3.0955243E-06 1.1798770E-04 1.2613254E-03 2.2762714E-01 2p- 3p- 4p- 5p- 6p- 1 9.9719004E+06 3.5541079E-05 -1.6829976E-05 7.6491964E-06 -2.7642890E-06 6.6037759E-07 2 1.5965823E+06 1.1007411E-04 -5.2129430E-05 2.3692721E-05 -8.5619067E-06 2.0453593E-06 3 3.4780016E+05 2.9414755E-04 -1.3934976E-04 6.3341731E-05 -2.2891983E-05 5.4689793E-06 4 9.1216085E+04 7.3196267E-04 -3.4704078E-04 1.5775645E-04 -5.7006376E-05 1.3617472E-05 5 2.7621928E+04 1.8086807E-03 -8.5939860E-04 3.9092657E-04 -1.4132331E-04 3.3767180E-05 6 9.4700735E+03 4.6690890E-03 -2.2275789E-03 1.0137208E-03 -3.6631006E-04 8.7488480E-05 7 3.6190703E+03 1.2771997E-02 -6.1421441E-03 2.8015406E-03 -1.0135969E-03 2.4225251E-04 8 1.5125479E+03 3.5341498E-02 -1.7230194E-02 7.8745194E-03 -2.8470383E-03 6.7988259E-04 9 6.7857803E+02 9.1226978E-02 -4.5680652E-02 2.1017406E-02 -7.6190839E-03 1.8217033E-03 10 3.2174502E+02 1.9867587E-01 -1.0368362E-01 4.8055415E-02 -1.7415599E-02 4.1588268E-03 11 1.5891545E+02 3.2542125E-01 -1.7947992E-01 8.4488097E-02 -3.0792238E-02 7.3703879E-03 12 8.1005494E+01 3.3355721E-01 -1.7583969E-01 8.1039427E-02 -2.9224953E-02 6.9597169E-03 13 4.2078844E+01 1.6371747E-01 6.3968207E-02 -5.3637520E-02 2.1006296E-02 -5.0119386E-03 14 2.2072199E+01 2.6366856E-02 4.2960821E-01 -2.9297235E-01 1.1551881E-01 -2.7954648E-02 15 1.1894485E+01 1.3052095E-03 4.6190092E-01 -3.4965898E-01 1.3761216E-01 -3.2919517E-02 16 6.3728259E+00 -1.8344177E-04 1.5820933E-01 1.2362483E-01 -7.6655823E-02 1.8766393E-02 17 3.3402777E+00 1.7855107E-05 1.2920307E-02 5.9630254E-01 -3.2457728E-01 8.1819940E-02 18 1.7349931E+00 -9.7122184E-05 1.2352157E-03 4.2075538E-01 -2.5796697E-01 6.3841725E-02 19 8.3682602E-01 3.5896537E-05 -2.3571395E-04 6.8537862E-02 2.5954737E-01 -7.5559593E-02 20 4.0966181E-01 -2.0948101E-05 1.1526492E-04 -3.6549393E-04 5.9610895E-01 -1.8649631E-01 21 1.9482411E-01 9.6427326E-06 -6.0280439E-05 1.0076826E-03 3.3521382E-01 -1.6155210E-01 22 7.2359052E-02 -4.3188276E-06 2.7928193E-05 -3.9454574E-04 3.3598430E-02 2.3755057E-01 23 3.3538856E-02 2.3541653E-06 -1.4543669E-05 1.7222085E-04 -3.2113833E-03 6.1914645E-01 24 1.4564384E-02 -6.9926051E-07 4.4575696E-06 -5.6182318E-05 1.4643193E-03 2.9382085E-01 2p+ 3p+ 4p+ 5p+ 6p+ 1 9.9719004E+06 1.5503393E-07 -7.4462975E-08 3.3955437E-08 -1.2119196E-08 2.9310814E-09 2 1.5965823E+06 1.3475951E-06 -6.4723090E-07 2.9458908E-07 -1.0491628E-07 2.5356946E-08 3 3.4780016E+05 9.5390535E-06 -4.5910543E-06 2.0940717E-06 -7.4731948E-07 1.8073448E-07 4 9.1216085E+04 5.9775467E-05 -2.8789647E-05 1.3113840E-05 -4.6720216E-06 1.1292641E-06 5 2.7621928E+04 3.3441416E-04 -1.6146247E-04 7.3680775E-05 -2.6292362E-05 6.3582739E-06 6 9.4700735E+03 1.6321953E-03 -7.8990505E-04 3.6021633E-04 -1.2837936E-04 3.1032613E-05 7 3.6190703E+03 6.8464049E-03 -3.3346195E-03 1.5243332E-03 -5.4408090E-04 1.3157520E-04 8 1.5125479E+03 2.4481516E-02 -1.2064644E-02 5.5227136E-03 -1.9697684E-03 4.7618440E-04 9 6.7857803E+02 7.3548956E-02 -3.7177036E-02 1.7128109E-02 -6.1229984E-03 1.4809658E-03 10 3.2174502E+02 1.7702179E-01 -9.3174022E-02 4.3241618E-02 -1.5461711E-02 3.7386168E-03 11 1.5891545E+02 3.1442980E-01 -1.7546923E-01 8.2719162E-02 -2.9716029E-02 7.1916109E-03 12 8.1005494E+01 3.5071869E-01 -1.9581339E-01 9.1735601E-02 -3.2799313E-02 7.9272684E-03 13 4.2078844E+01 1.9187351E-01 1.6375623E-02 -2.6208833E-02 1.0586460E-02 -2.5796548E-03 14 2.2072199E+01 3.6302587E-02 3.9739398E-01 -2.6920638E-01 1.0414252E-01 -2.5410078E-02 15 1.1894485E+01 1.7489261E-03 4.8904478E-01 -3.7581173E-01 1.4693775E-01 -3.5783231E-02 16 6.3728259E+00 -1.0391324E-04 1.9096134E-01 5.6461201E-02 -4.4129697E-02 1.1213093E-02 17 3.3402777E+00 -3.1989273E-05 1.8892210E-02 5.7435787E-01 -3.0197247E-01 7.6180496E-02 18 1.7349931E+00 -8.6465502E-05 1.4697051E-03 4.6586048E-01 -2.9214985E-01 7.4513365E-02 19 8.3682602E-01 2.8338766E-05 -2.3870003E-04 9.0342027E-02 1.9744087E-01 -5.9398782E-02 20 4.0966181E-01 -1.7175207E-05 1.2140727E-04 -5.1007067E-04 5.8625397E-01 -1.7758655E-01 21 1.9482411E-01 8.0329815E-06 -6.6319464E-05 1.5791767E-03 3.8555039E-01 -1.8834225E-01 22 7.2359052E-02 -3.6311980E-06 3.1248300E-05 -6.4460299E-04 5.0521549E-02 1.8639503E-01 23 3.3538856E-02 1.9710652E-06 -1.6199445E-05 3.0022354E-04 -6.1596855E-03 6.2251590E-01 24 1.4564384E-02 -5.8844953E-07 4.9999572E-06 -9.5852518E-05 2.5416781E-03 3.3742468E-01 3d- 4d- 1 7.5176715E+03 1.1426024E-04 -5.0561912E-05 2 1.9985123E+03 7.9016330E-04 -3.5121215E-04 3 7.2657939E+02 4.3844618E-03 -1.9507995E-03 4 3.0944791E+02 1.9034333E-02 -8.5454317E-03 5 1.4473956E+02 6.3293486E-02 -2.8654639E-02 6 7.1901556E+01 1.5989114E-01 -7.3825329E-02 7 3.7128344E+01 2.8975565E-01 -1.3200907E-01 8 1.9567116E+01 3.5729879E-01 -1.5268041E-01 9 1.0471810E+01 2.4934374E-01 -2.2609957E-02 10 5.5640565E+00 7.8100736E-02 2.6635118E-01 11 2.8863418E+00 7.2385115E-03 4.5095446E-01 12 1.4728738E+00 1.8364183E-04 3.2645230E-01 13 7.2368236E-01 -8.9230257E-05 9.5506384E-02 14 3.3303281E-01 -2.4076997E-06 7.6488577E-03 3d+ 4d+ 1 7.5176715E+03 4.5339813E-05 -2.0013516E-05 2 1.9985123E+03 5.3458616E-04 -2.3748871E-04 3 7.2657939E+02 3.6166565E-03 -1.6065274E-03 4 3.0944791E+02 1.7163049E-02 -7.6951221E-03 5 1.4473956E+02 5.9703734E-02 -2.6985352E-02 6 7.1901556E+01 1.5464242E-01 -7.1330482E-02 7 3.7128344E+01 2.8539717E-01 -1.3013394E-01 8 1.9567116E+01 3.5874010E-01 -1.5439095E-01 9 1.0471810E+01 2.5613076E-01 -3.0757980E-02 10 5.5640565E+00 8.2520158E-02 2.5584827E-01 11 2.8863418E+00 7.9651562E-03 4.4966318E-01 12 1.4728738E+00 2.0473998E-04 3.3544022E-01 13 7.2368236E-01 -8.3132173E-05 1.0147000E-01 14 3.3303281E-01 -3.8696413E-06 8.5345717E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.2808697E+07 -5.6477247E-05 1.9822782E-05 -8.9716172E-06 -4.1751307E-06 -1.6431488E-06 4.5681846E-07 2 1.8979076E+07 -1.9881265E-04 6.9772895E-05 -3.1575528E-05 -1.4695872E-05 -5.7855372E-06 1.6088854E-06 3 6.2558698E+06 -4.1028626E-04 1.4404877E-04 -6.5199218E-05 -3.0341468E-05 -1.1940318E-05 3.3194016E-06 4 2.2580049E+06 -8.1232911E-04 2.8522389E-04 -1.2908366E-04 -6.0080915E-05 -2.3655252E-05 6.5787376E-06 5 8.7461816E+05 -1.5016679E-03 5.2772008E-04 -2.3889491E-04 -1.1117378E-04 -4.3746978E-05 1.2160820E-05 6 3.5515368E+05 -2.7124133E-03 9.5387596E-04 -4.3178963E-04 -2.0098879E-04 -7.9141332E-05 2.2011407E-05 7 1.5040957E+05 -4.7295257E-03 1.6671113E-03 -7.5505413E-04 -3.5140302E-04 -1.3826898E-04 3.8433676E-05 8 6.6041723E+04 -8.0308011E-03 2.8402128E-03 -1.2867647E-03 -5.9909313E-04 -2.3593023E-04 6.5624023E-05 9 2.9976020E+04 -1.3196707E-02 4.7034032E-03 -2.1339202E-03 -9.9346308E-04 -3.9089476E-04 1.0864627E-04 10 1.4022227E+04 -2.0902608E-02 7.5508910E-03 -3.4321129E-03 -1.5991431E-03 -6.2994112E-04 1.7524033E-04 11 6.7428750E+03 -3.1432284E-02 1.1671175E-02 -5.3292981E-03 -2.4844152E-03 -9.7766959E-04 2.7171201E-04 12 3.3247760E+03 -4.3725499E-02 1.7065356E-02 -7.8512177E-03 -3.6681901E-03 -1.4461460E-03 4.0240254E-04 13 1.6770970E+03 -5.3484904E-02 2.2940199E-02 -1.0719669E-02 -5.0218913E-03 -1.9776882E-03 5.4957029E-04 14 8.6363815E+02 -5.2539801E-02 2.6482601E-02 -1.2710041E-02 -5.9955580E-03 -2.3700003E-03 6.5999916E-04 15 4.5294356E+02 -3.5190236E-02 2.2428658E-02 -1.1260442E-02 -5.3557038E-03 -2.1128912E-03 5.8667723E-04 16 2.4093238E+02 -1.2328412E-02 5.4422138E-03 -2.6683461E-03 -1.2807666E-03 -5.1579844E-04 1.4544770E-04 17 1.2681695E+02 -1.3826840E-03 -1.9109446E-02 1.3345306E-02 6.8602127E-03 2.7728557E-03 -7.7641981E-04 18 6.8820002E+01 -1.1678386E-05 -2.7004697E-02 2.4951872E-02 1.3599975E-02 5.5171769E-03 -1.5369949E-03 19 3.7418338E+01 -5.8229326E-06 -1.2726546E-02 1.4203996E-02 8.3893661E-03 3.5272364E-03 -9.9565578E-04 20 1.9511818E+01 3.2682250E-06 -1.6234129E-03 -9.9719857E-03 -7.4852937E-03 -3.3352914E-03 9.5352056E-04 21 1.1034418E+01 -2.4380635E-07 2.7276932E-05 -1.5376478E-02 -1.7709409E-02 -8.5007062E-03 2.4185286E-03 22 6.0825619E+00 1.7721721E-07 -2.1744625E-05 -4.4159553E-03 -4.5010638E-03 -2.0594675E-03 6.0557651E-04 23 3.1805489E+00 -1.1901605E-07 9.4295925E-06 -2.5263336E-04 8.7249987E-03 5.7267682E-03 -1.7407908E-03 24 1.6881343E+00 1.3455363E-08 -2.2768826E-06 -1.3753703E-05 5.4640630E-03 5.8836384E-03 -1.9109529E-03 25 7.8386770E-01 -4.2581686E-09 9.1953469E-07 6.9910781E-07 4.5977565E-04 -6.8351592E-04 3.0793546E-04 26 4.2029141E-01 1.8634574E-09 -4.2834781E-07 1.1000280E-07 -2.4660639E-05 -3.3947831E-03 1.4322002E-03 27 2.0633581E-01 2.4740732E-10 1.0228241E-07 1.3242006E-07 6.7492525E-06 -1.2107387E-03 1.0716447E-03 28 5.8404886E-02 -2.8230689E-10 -2.6230519E-08 -7.9539724E-09 -8.6212131E-07 -2.4354014E-05 -5.6962407E-04 29 3.0984615E-02 2.7192891E-10 1.5984705E-08 3.4228775E-10 4.3185487E-07 6.9169344E-06 -7.0482707E-04 30 1.5330584E-02 -1.0248738E-10 -3.7993562E-09 3.7117542E-10 -9.0877404E-08 -9.8712823E-07 -1.7811451E-04 2p- 3p- 4p- 5p- 6p- 1 9.9719004E+06 -9.0720992E-06 4.2988657E-06 -1.9545044E-06 7.0655748E-07 -1.6883111E-07 2 1.5965823E+06 -3.2017236E-05 1.5180193E-05 -6.8989184E-06 2.4921086E-06 -5.9515684E-07 3 3.4780016E+05 -9.3963326E-05 4.4620525E-05 -2.0299660E-05 7.3409802E-06 -1.7544763E-06 4 9.1216085E+04 -2.6244404E-04 1.2481022E-04 -5.6749714E-05 2.0498118E-05 -4.8946335E-06 5 2.7621928E+04 -7.0703334E-04 3.3718692E-04 -1.5354654E-04 5.5543143E-05 -1.3276038E-05 6 9.4700735E+03 -1.8083527E-03 8.6525147E-04 -3.9389259E-04 1.4229944E-04 -3.3978040E-05 7 3.6190703E+03 -4.3006404E-03 2.0723502E-03 -9.4575903E-04 3.4227865E-04 -8.1819477E-05 8 1.5125479E+03 -9.2995612E-03 4.5386986E-03 -2.0745279E-03 7.4998169E-04 -1.7908228E-04 9 6.7857803E+02 -1.7696629E-02 8.8685497E-03 -4.0811637E-03 1.4796210E-03 -3.5379290E-04 10 3.2174502E+02 -2.7797026E-02 1.4523069E-02 -6.7323836E-03 2.4398554E-03 -5.8261929E-04 11 1.5891545E+02 -3.2696175E-02 1.8070586E-02 -8.5098426E-03 3.1017720E-03 -7.4245724E-04 12 8.1005494E+01 -2.4098924E-02 1.2766703E-02 -5.8908617E-03 2.1248660E-03 -5.0602232E-04 13 4.2078844E+01 -8.4264259E-03 -3.4044753E-03 2.8331299E-03 -1.1086617E-03 2.6449455E-04 14 2.2072199E+01 -8.5148520E-04 -1.6471814E-02 1.1218909E-02 -4.4227032E-03 1.0702394E-03 15 1.1894485E+01 6.2298783E-05 -1.3009976E-02 9.8432304E-03 -3.8739576E-03 9.2673662E-04 16 6.3728259E+00 6.9267687E-05 -3.2650340E-03 -2.5354781E-03 1.5738015E-03 -3.8529097E-04 17 3.3402777E+00 3.9941884E-05 -1.9492048E-04 -8.8861604E-03 4.8371552E-03 -1.2193657E-03 18 1.7349931E+00 2.7525714E-05 -1.4692361E-05 -4.5185598E-03 2.7712489E-03 -6.8584874E-04 19 8.3682602E-01 1.6299990E-05 8.9656262E-07 -5.0930399E-04 -1.9374295E-03 5.6398870E-04 20 4.0966181E-01 9.0339618E-06 -1.0758796E-06 3.1862509E-06 -3.1131169E-03 9.7392497E-04 21 1.9482411E-01 6.2749106E-06 -1.1290850E-07 -2.7447306E-06 -1.2073370E-03 5.8181637E-04 22 7.2359052E-02 3.9880969E-06 -2.7136743E-07 1.4310609E-06 -7.3845684E-05 -5.2130393E-04 23 3.3538856E-02 5.1897014E-07 -5.3201171E-09 -1.8519286E-07 4.7864176E-06 -9.2509430E-04 24 1.4564384E-02 1.8583290E-06 -1.0223733E-07 3.1829453E-07 -1.4910355E-06 -2.8928347E-04 2p+ 3p+ 4p+ 5p+ 6p+ 1 9.9719004E+06 -4.4211743E-07 2.1243832E-07 -9.7105121E-08 3.4751989E-08 -8.4123909E-09 2 1.5965823E+06 -3.3173513E-06 1.5896067E-06 -7.2217095E-07 2.5675712E-07 -6.2021269E-08 3 3.4780016E+05 -1.8650550E-05 8.9552911E-06 -4.0856302E-06 1.4591357E-06 -3.5297574E-07 4 9.1216085E+04 -8.5424728E-05 4.0980004E-05 -1.8644805E-05 6.6387235E-06 -1.6043879E-06 5 2.7621928E+04 -3.2948696E-04 1.5836495E-04 -7.2212197E-05 2.5768839E-05 -6.2319666E-06 6 9.4700735E+03 -1.0787839E-03 5.1942761E-04 -2.3660459E-04 8.4299275E-05 -2.0376227E-05 7 3.6190703E+03 -3.0318896E-03 1.4691770E-03 -6.7092043E-04 2.3943613E-04 -5.7902721E-05 8 1.5125479E+03 -7.3473777E-03 3.6027761E-03 -1.6474943E-03 5.8747522E-04 -1.4201591E-04 9 6.7857803E+02 -1.5199711E-02 7.6473436E-03 -3.5199991E-03 1.2581304E-03 -3.0429930E-04 10 3.2174502E+02 -2.5589553E-02 1.3413340E-02 -6.2199985E-03 2.2236969E-03 -5.3767665E-04 11 1.5891545E+02 -3.2222623E-02 1.7919468E-02 -8.4420389E-03 3.0323541E-03 -7.3385568E-04 12 8.1005494E+01 -2.5786616E-02 1.4363078E-02 -6.7276034E-03 2.4053553E-03 -5.8135035E-04 13 4.2078844E+01 -1.0190098E-02 -8.3600556E-04 1.3657322E-03 -5.5207817E-04 1.3452935E-04 14 2.2072199E+01 -1.3975330E-03 -1.5216841E-02 1.0300894E-02 -3.9843794E-03 9.7214991E-04 15 1.1894485E+01 -4.9330603E-05 -1.3766837E-02 1.0573306E-02 -4.1338446E-03 1.0066988E-03 16 6.3728259E+00 2.1162381E-06 -3.9363608E-03 -1.1593438E-03 9.0696309E-04 -2.3045979E-04 17 3.3402777E+00 4.9524379E-07 -2.8197731E-04 -8.5639121E-03 4.5019394E-03 -1.1357166E-03 18 1.7349931E+00 9.2040982E-07 -1.5785922E-05 -5.0070317E-03 3.1396567E-03 -8.0077331E-04 19 8.3682602E-01 -2.0634096E-07 1.7740960E-06 -6.7438157E-04 -1.4734352E-03 4.4326859E-04 20 4.0966181E-01 8.6725296E-08 -6.2950136E-07 2.6690775E-06 -3.0613991E-03 9.2733653E-04 21 1.9482411E-01 -2.7542577E-08 2.3672757E-07 -5.6895628E-06 -1.3884449E-03 6.7824832E-04 22 7.2359052E-02 7.3361443E-09 -6.7616771E-08 1.4156743E-06 -1.1088116E-04 -4.0906918E-04 23 3.3538856E-02 -2.5823972E-09 2.3650587E-08 -4.4907756E-07 9.2046049E-06 -9.3013330E-04 24 1.4564384E-02 4.6258945E-10 -4.7443072E-09 9.4524472E-08 -2.5028922E-06 -3.3223372E-04 3d- 4d- 1 7.5176715E+03 -4.3470818E-05 1.9222202E-05 2 1.9985123E+03 -2.5373655E-04 1.1285497E-04 3 7.2657939E+02 -1.0077923E-03 4.4835186E-04 4 3.0944791E+02 -3.0611918E-03 1.3744605E-03 5 1.4473956E+02 -7.1698503E-03 3.2459325E-03 6 7.1901556E+01 -1.2933805E-02 5.9727094E-03 7 3.7128344E+01 -1.6944480E-02 7.7220963E-03 8 1.9567116E+01 -1.5211084E-02 6.5033689E-03 9 1.0471810E+01 -7.7709294E-03 7.0681444E-04 10 5.5640565E+00 -1.7692119E-03 -6.0608377E-03 11 2.8863418E+00 -1.1429199E-04 -7.3939558E-03 12 1.4728738E+00 8.3332813E-08 -3.8238098E-03 13 7.2368236E-01 1.4453774E-06 -7.8405970E-04 14 3.3303281E-01 6.0521517E-07 -4.2346918E-05 3d+ 4d+ 1 7.5176715E+03 -3.1920685E-05 1.4071501E-05 2 1.9985123E+03 -2.1287256E-04 9.4497321E-05 3 7.2657939E+02 -9.0413599E-04 4.0125258E-04 4 3.0944791E+02 -2.8561254E-03 1.2796095E-03 5 1.4473956E+02 -6.8644804E-03 3.1004876E-03 6 7.1901556E+01 -1.2602241E-02 5.8095195E-03 7 3.7128344E+01 -1.6758310E-02 7.6377304E-03 8 1.9567116E+01 -1.5312591E-02 6.5881646E-03 9 1.0471810E+01 -8.0043104E-03 9.6358505E-04 10 5.5640565E+00 -1.8800547E-03 -5.8235874E-03 11 2.8863418E+00 -1.3080195E-04 -7.3741921E-03 12 1.4728738E+00 -2.3585595E-06 -3.9301310E-03 13 7.2368236E-01 6.6547474E-07 -8.3334132E-04 14 3.3303281E-01 2.6665479E-08 -4.7552688E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Cs 133 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 7.4601395E+07 3.1364903E-05 -1.0983774E-05 4.9536214E-06 -2.2825299E-06 8.5796041E-07 -1.9723612E-07 2 1.9523977E+07 7.8749587E-05 -2.7636186E-05 1.2467630E-05 -5.7449103E-06 2.1591757E-06 -4.9637996E-07 3 6.4785880E+06 1.7181700E-04 -6.0445263E-05 2.7278829E-05 -1.2571738E-05 4.7259497E-06 -1.0864415E-06 4 2.3592699E+06 3.5285149E-04 -1.2457895E-04 5.6251424E-05 -2.5923786E-05 9.7427848E-06 -2.2398352E-06 5 9.2377262E+05 7.2529988E-04 -2.5722032E-04 1.1621946E-04 -5.3577052E-05 2.0143885E-05 -4.6308168E-06 6 3.7924125E+05 1.4927339E-03 -5.3222579E-04 2.4065974E-04 -1.1093649E-04 4.1689557E-05 -9.5845326E-06 7 1.6226386E+05 3.1053230E-03 -1.1143616E-03 5.0436682E-04 -2.3261556E-04 8.7480238E-05 -2.0110351E-05 8 7.1888318E+04 6.5096751E-03 -2.3532082E-03 1.0662009E-03 -4.9165229E-04 1.8474089E-04 -4.2473902E-05 9 3.2881410E+04 1.3664666E-02 -4.9894647E-03 2.2640419E-03 -1.0448634E-03 3.9308057E-04 -9.0361888E-05 10 1.5484777E+04 2.8372459E-02 -1.0507940E-02 4.7782100E-03 -2.2048041E-03 8.2837936E-04 -1.9046335E-04 11 7.4916229E+03 5.7197903E-02 -2.1717981E-02 9.9134600E-03 -4.5815841E-03 1.7246091E-03 -3.9645371E-04 12 3.7145152E+03 1.0885845E-01 -4.3164072E-02 1.9834651E-02 -9.1714455E-03 3.4461531E-03 -7.9243407E-04 13 1.8827083E+03 1.8658970E-01 -8.0209477E-02 3.7329984E-02 -1.7329035E-02 6.5322592E-03 -1.5017077E-03 14 9.7317584E+02 2.6574690E-01 -1.3148795E-01 6.2619963E-02 -2.9169845E-02 1.0968936E-02 -2.5230592E-03 15 5.1168159E+02 2.7291888E-01 -1.6843692E-01 8.3415126E-02 -3.9285587E-02 1.4879207E-02 -3.4210512E-03 16 2.7226257E+02 1.6043505E-01 -1.0304182E-01 5.2810997E-02 -2.4932482E-02 9.3237048E-03 -2.1480081E-03 17 1.4339908E+02 3.5342290E-02 1.6695694E-01 -1.1194831E-01 5.5823443E-02 -2.1121709E-02 4.8729824E-03 18 7.8364395E+01 5.0025439E-04 4.7790835E-01 -4.0274161E-01 2.1431207E-01 -8.3496859E-02 1.9253128E-02 19 4.3025179E+01 6.9466082E-04 4.1222601E-01 -4.6171444E-01 2.5952747E-01 -1.0083913E-01 2.3334365E-02 20 2.3338694E+01 -4.4605699E-04 1.1607246E-01 5.7936438E-02 -3.4447301E-02 1.0517918E-02 -2.4592077E-03 21 1.3260250E+01 2.4297849E-04 4.1293130E-03 6.9702438E-01 -6.6048598E-01 2.9882932E-01 -7.0102010E-02 22 7.5104959E+00 -1.8547029E-04 2.3673368E-03 4.8614823E-01 -6.5754043E-01 2.9581423E-01 -6.9795327E-02 23 4.1800356E+00 1.1484355E-04 -1.1694598E-03 8.8744135E-02 2.7645855E-01 -1.5294492E-01 3.6808487E-02 24 2.2815786E+00 -6.0450663E-05 3.9240751E-04 4.7608870E-03 8.4639076E-01 -6.2440727E-01 1.5783056E-01 25 1.2368524E+00 3.2097786E-05 -2.5724768E-04 8.8269034E-04 3.6997875E-01 -4.4397863E-01 1.1977396E-01 26 5.9137479E-01 -1.4813405E-05 1.1355911E-04 -1.4173859E-04 2.5286309E-02 4.0738581E-01 -1.3587813E-01 27 2.9826883E-01 7.1288805E-06 -4.9776244E-05 -3.3281537E-05 8.2620939E-05 7.4384857E-01 -2.4547291E-01 28 1.4483046E-01 -2.4994470E-06 1.8796448E-05 -2.0868623E-05 4.5207707E-04 2.6577202E-01 -2.7206988E-01 29 3.2774315E-02 1.1317511E-06 -8.2375696E-06 3.0487772E-06 -4.6042231E-05 5.5259346E-03 5.0869909E-01 30 1.8792948E-02 -1.0879772E-06 7.9136207E-06 -2.7927795E-06 3.7558537E-05 -2.4876209E-03 4.9062183E-01 31 1.0610231E-02 3.6143479E-07 -2.6338276E-06 1.0383920E-06 -1.4271364E-05 6.9402671E-04 1.8270505E-01 2p 3p 4p 5p 6p 1 9.1039653E+06 8.8945508E-06 -4.2121006E-06 1.8917874E-06 -6.3385233E-07 1.0665802E-07 2 1.4394870E+06 2.9497269E-05 -1.3972750E-05 6.2753911E-06 -2.1022619E-06 3.5375468E-07 3 3.1189700E+05 8.6996574E-05 -4.1244738E-05 1.8530650E-05 -6.2103608E-06 1.0449894E-06 4 8.1662843E+04 2.5366723E-04 -1.2047572E-04 5.4125223E-05 -1.8126977E-05 3.0504570E-06 5 2.4760610E+04 7.9483777E-04 -3.7880526E-04 1.7041837E-04 -5.7154582E-05 9.6166527E-06 6 8.5212286E+03 2.6986716E-03 -1.2921830E-03 5.8132528E-04 -1.9465008E-04 3.2759175E-05 7 3.2723214E+03 9.2888392E-03 -4.4824190E-03 2.0221055E-03 -6.7874819E-04 1.1420264E-04 8 1.3739675E+03 2.9899637E-02 -1.4624533E-02 6.6069964E-03 -2.2134724E-03 3.7255836E-04 9 6.1882483E+02 8.4292063E-02 -4.2348464E-02 1.9267356E-02 -6.4792034E-03 1.0902501E-03 10 2.9430158E+02 1.9306636E-01 -1.0117662E-01 4.6358311E-02 -1.5564805E-02 2.6204683E-03 11 1.4567392E+02 3.2582138E-01 -1.8093928E-01 8.4279030E-02 -2.8499190E-02 4.7964034E-03 12 7.4353410E+01 3.4011860E-01 -1.8345598E-01 8.3962634E-02 -2.8042752E-02 4.7237677E-03 13 3.8570854E+01 1.6959609E-01 5.6551284E-02 -4.8239581E-02 1.7326579E-02 -2.9453813E-03 14 2.0063076E+01 2.7413149E-02 4.3768021E-01 -2.9480830E-01 1.0765177E-01 -1.8203223E-02 15 1.0693286E+01 1.1324751E-03 4.6908386E-01 -3.5107056E-01 1.2665181E-01 -2.1485326E-02 16 5.6260338E+00 -1.3645677E-04 1.5215044E-01 1.4709498E-01 -7.7656955E-02 1.3580765E-02 17 2.8934972E+00 -2.5572909E-05 1.0606262E-02 6.1306905E-01 -3.0791506E-01 5.3334930E-02 18 1.4656509E+00 -6.6991065E-05 1.3101717E-03 4.0069937E-01 -2.1902427E-01 3.8534396E-02 19 6.6021434E-01 1.9413642E-05 -2.8530653E-04 5.4281680E-02 3.0321614E-01 -6.0620580E-02 20 3.0535463E-01 -1.0538381E-05 1.2419136E-04 -1.6485815E-03 5.8757871E-01 -1.1720678E-01 21 1.3576701E-01 4.1673030E-06 -5.2876782E-05 1.0203261E-03 3.0584310E-01 -1.1732798E-01 22 3.5458351E-02 -1.6773519E-06 2.1436029E-05 -3.5884913E-04 2.2167716E-02 2.9247355E-01 23 1.6030003E-02 1.2437588E-06 -1.5740691E-05 2.5142225E-04 -8.3432052E-03 6.3398850E-01 24 7.5897130E-03 -4.5371765E-07 5.7529779E-06 -9.1773614E-05 2.7964648E-03 1.8175244E-01 3d 4d 1 6.7650642E+03 7.8258811E-05 -3.3806428E-05 2 1.8089408E+03 6.9935856E-04 -3.0363076E-04 3 6.6002032E+02 4.3167993E-03 -1.8759387E-03 4 2.8173174E+02 1.9549110E-02 -8.5712671E-03 5 1.3187429E+02 6.5859928E-02 -2.9134554E-02 6 6.5513295E+01 1.6578600E-01 -7.4761603E-02 7 3.3780972E+01 2.9635777E-01 -1.3162910E-01 8 1.7767904E+01 3.5793030E-01 -1.4827717E-01 9 9.4761546E+00 2.4092879E-01 -1.1312213E-02 10 5.0070103E+00 7.1361165E-02 2.7460534E-01 11 2.5783331E+00 6.0430143E-03 4.4827282E-01 12 1.3024251E+00 1.8130532E-04 3.2160981E-01 13 6.2934575E-01 -8.3915718E-05 9.4349423E-02 14 2.7938275E-01 -2.2578432E-06 7.9964247E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 7.4601395E+07 9.5083807E-07 -3.3242646E-07 1.4988652E-07 -6.9067431E-08 2.5966166E-08 -5.9691953E-09 2 1.9523977E+07 6.5349750E-06 -2.2845510E-06 1.0300526E-06 -4.7453545E-07 1.7831138E-07 -4.0993404E-08 3 6.4785880E+06 2.3251129E-05 -8.1311747E-06 3.6663923E-06 -1.6895646E-06 6.3526887E-07 -1.4603600E-07 4 2.3592699E+06 7.5760594E-05 -2.6497118E-05 1.1947737E-05 -5.5038945E-06 2.0678181E-06 -4.7539632E-07 5 9.2377262E+05 2.2201564E-04 -7.7707849E-05 3.5043492E-05 -1.6150403E-05 6.0733909E-06 -1.3961316E-06 6 3.7924125E+05 6.2224430E-04 -2.1794105E-04 9.8292224E-05 -4.5278991E-05 1.7009154E-05 -3.9105156E-06 7 1.6226386E+05 1.6510997E-03 -5.7948149E-04 2.6143456E-04 -1.2050478E-04 4.5323077E-05 -1.0418577E-05 8 7.1888318E+04 4.2017493E-03 -1.4791243E-03 6.6760461E-04 -3.0756762E-04 1.1552550E-04 -2.6560655E-05 9 3.2881410E+04 1.0203035E-02 -3.6161325E-03 1.6338812E-03 -7.5341589E-04 2.8343374E-04 -6.5153175E-05 10 1.5484777E+04 2.3597414E-02 -8.4633354E-03 3.8309203E-03 -1.7658555E-03 6.6322737E-04 -1.5248985E-04 11 7.4916229E+03 5.1362135E-02 -1.8867210E-02 8.5721568E-03 -3.9579698E-03 1.4897258E-03 -3.4244520E-04 12 3.7145152E+03 1.0311048E-01 -3.9556153E-02 1.8093776E-02 -8.3579973E-03 3.1395903E-03 -7.2192948E-04 13 1.8827083E+03 1.8317661E-01 -7.6257110E-02 3.5337899E-02 -1.6389861E-02 6.1774454E-03 -1.4200954E-03 14 9.7317584E+02 2.6708187E-01 -1.2819705E-01 6.0818109E-02 -2.8306883E-02 1.0642158E-02 -2.4478534E-03 15 5.1168159E+02 2.7830172E-01 -1.6713469E-01 8.2529950E-02 -3.8846145E-02 1.4711245E-02 -3.3823771E-03 16 2.7226257E+02 1.6495621E-01 -1.0433100E-01 5.3540748E-02 -2.5285683E-02 9.4581717E-03 -2.1789436E-03 17 1.4339908E+02 3.6486924E-02 1.6486619E-01 -1.0984721E-01 5.4698823E-02 -2.0686197E-02 4.7724514E-03 18 7.8364395E+01 5.1039334E-04 4.7820361E-01 -4.0117449E-01 2.1331111E-01 -8.3095768E-02 1.9160248E-02 19 4.3025179E+01 7.1389198E-04 4.1372155E-01 -4.6187208E-01 2.5951995E-01 -1.0082868E-01 2.3331676E-02 20 2.3338694E+01 -4.5753671E-04 1.1664790E-01 5.7027271E-02 -3.3685714E-02 1.0195580E-02 -2.3839206E-03 21 1.3260250E+01 2.4899330E-04 4.1206965E-03 6.9713123E-01 -6.5994066E-01 2.9853266E-01 -7.0030926E-02 22 7.5104959E+00 -1.8855781E-04 2.4000355E-03 4.8659745E-01 -6.5771877E-01 2.9589593E-01 -6.9814729E-02 23 4.1800356E+00 1.1605760E-04 -1.1935905E-03 8.8838994E-02 2.7628277E-01 -1.5280709E-01 3.6774336E-02 24 2.2815786E+00 -6.0461457E-05 4.0928988E-04 4.7628051E-03 8.4647001E-01 -6.2435030E-01 1.5781236E-01 25 1.2368524E+00 3.1688781E-05 -2.6848464E-04 8.8448350E-04 3.7006190E-01 -4.4401088E-01 1.1978323E-01 26 5.9137479E-01 -1.4297570E-05 1.2083317E-04 -1.4285346E-04 2.5287863E-02 4.0737435E-01 -1.3587134E-01 27 2.9826883E-01 6.6489437E-06 -5.4752343E-05 -3.2552092E-05 8.5015098E-05 7.4386043E-01 -2.4547195E-01 28 1.4483046E-01 -2.2202324E-06 2.1230394E-05 -2.1250855E-05 4.5091643E-04 2.6577916E-01 -2.7207054E-01 29 3.2774315E-02 8.1507500E-07 -1.0539385E-05 3.4150276E-06 -4.4889051E-05 5.5257670E-03 5.0869692E-01 30 1.8792948E-02 -6.5954782E-07 1.0907110E-05 -3.2709776E-06 3.6048923E-05 -2.4872819E-03 4.9062428E-01 31 1.0610231E-02 1.5285250E-07 -4.0452923E-06 1.2645458E-06 -1.3555508E-05 6.9384662E-04 1.8270473E-01 2p 3p 4p 5p 6p 1 9.1039653E+06 1.0596794E-07 -5.0249362E-08 2.2592888E-08 -7.5816902E-09 1.2755238E-09 2 1.4394870E+06 1.1185939E-06 -5.3083715E-07 2.3825928E-07 -7.9675615E-08 1.3410533E-08 3 3.1189700E+05 8.8270955E-06 -4.1965986E-06 1.8882708E-06 -6.3400154E-07 1.0665754E-07 4 8.1662843E+04 6.0371717E-05 -2.8732656E-05 1.2904618E-05 -4.3164389E-06 7.2651106E-07 5 2.4760610E+04 3.5769403E-04 -1.7060750E-04 7.6798882E-05 -2.5778693E-05 4.3369892E-06 6 8.5212286E+03 1.7981281E-03 -8.6002998E-04 3.8672679E-04 -1.2942732E-04 2.1783524E-05 7 3.2723214E+03 7.6151889E-03 -3.6666741E-03 1.6535546E-03 -5.5511711E-04 9.3397782E-05 8 1.3739675E+03 2.7151564E-02 -1.3244215E-02 5.9797539E-03 -2.0029012E-03 3.3711872E-04 9 6.1882483E+02 8.0488762E-02 -4.0328784E-02 1.8339089E-02 -6.1667947E-03 1.0376653E-03 10 2.9430158E+02 1.8898645E-01 -9.8811988E-02 4.5253906E-02 -1.5192255E-02 2.5577421E-03 11 1.4567392E+02 3.2285108E-01 -1.7900308E-01 8.3353239E-02 -2.8185165E-02 4.7435200E-03 12 7.4353410E+01 3.3879494E-01 -1.8275912E-01 8.3669227E-02 -2.7946562E-02 4.7076019E-03 13 3.8570854E+01 1.6857168E-01 5.6289785E-02 -4.7942209E-02 1.7214644E-02 -2.9263709E-03 14 2.0063076E+01 2.6170192E-02 4.3751948E-01 -2.9444707E-01 1.0750503E-01 -1.8178194E-02 15 1.0693286E+01 6.6716020E-06 4.6940542E-01 -3.5113533E-01 1.2667458E-01 -2.1489193E-02 16 5.6260338E+00 -1.1562339E-03 1.5233867E-01 1.4682773E-01 -7.7532056E-02 1.3559235E-02 17 2.8934972E+00 -8.8666987E-04 1.0671505E-02 6.1295370E-01 -3.0783824E-01 5.3321286E-02 18 1.4656509E+00 -8.6756313E-04 1.3588259E-03 4.0064032E-01 -2.1900385E-01 3.8531195E-02 19 6.6021434E-01 -7.4135068E-04 -2.3649122E-04 5.4184672E-02 3.0322299E-01 -6.0620733E-02 20 3.0535463E-01 -5.1106715E-04 1.5444220E-04 -1.7192530E-03 5.8759507E-01 -1.1720838E-01 21 1.3576701E-01 -6.4890431E-04 -1.1479616E-05 9.2977668E-04 3.0586320E-01 -1.1733086E-01 22 3.5458351E-02 -6.9319121E-04 6.4175079E-05 -4.5546995E-04 2.2186623E-02 2.9246862E-01 23 1.6030003E-02 1.0791723E-04 -2.1892163E-05 2.6655483E-04 -8.3467469E-03 6.3398952E-01 24 7.5897130E-03 -6.0774493E-04 4.3400165E-05 -1.7653505E-04 2.8126772E-03 1.8174885E-01 3d 4d 1 6.7650642E+03 4.9186910E-05 -2.1227618E-05 2 1.8089408E+03 5.9381239E-04 -2.5777564E-04 3 6.6002032E+02 4.0274571E-03 -1.7492669E-03 4 2.8173174E+02 1.8946288E-02 -8.3038574E-03 5 1.3187429E+02 6.4903286E-02 -2.8699973E-02 6 6.5513295E+01 1.6467528E-01 -7.4240994E-02 7 3.3780972E+01 2.9545570E-01 -1.3120934E-01 8 1.7767904E+01 3.5746489E-01 -1.4809142E-01 9 9.4761546E+00 2.4077003E-01 -1.1376000E-02 10 5.0070103E+00 7.1232458E-02 2.7448532E-01 11 2.5783331E+00 5.9476589E-03 4.4821504E-01 12 1.3024251E+00 1.1066382E-04 3.2159608E-01 13 6.2934575E-01 -1.1663381E-04 9.4340314E-02 14 2.7938275E-01 -3.9481422E-05 7.9812310E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 7.4601395E+07 8.7191159E-05 -3.0951531E-05 1.3979257E-05 -6.4481751E-06 2.4250634E-06 -5.5753077E-07 2 1.9523977E+07 2.0482546E-04 -7.2768002E-05 3.2839085E-05 -1.5130087E-05 5.6796755E-06 -1.3059616E-06 3 6.4785880E+06 4.0421260E-04 -1.4380732E-04 6.5002658E-05 -3.0002841E-05 1.1294991E-05 -2.5965457E-06 4 2.3592699E+06 7.5040771E-04 -2.6725277E-04 1.2062032E-04 -5.5543490E-05 2.0832930E-05 -4.7904820E-06 5 9.2377262E+05 1.3714251E-03 -4.8977404E-04 2.2165439E-04 -1.0235341E-04 3.8562655E-05 -8.8644375E-06 6 3.7924125E+05 2.4956456E-03 -8.9297342E-04 4.0347698E-04 -1.8575146E-04 6.9643563E-05 -1.6014342E-05 7 1.6226386E+05 4.5960526E-03 -1.6519258E-03 7.4895729E-04 -3.4592053E-04 1.3037506E-04 -2.9966783E-05 8 7.1888318E+04 8.6332124E-03 -3.1161854E-03 1.4111659E-03 -6.4987915E-04 2.4367703E-04 -5.6031951E-05 9 3.2881410E+04 1.6592480E-02 -6.0435358E-03 2.7464763E-03 -1.2687533E-03 4.7821391E-04 -1.0992160E-04 10 1.5484777E+04 3.2310200E-02 -1.1925676E-02 5.4214451E-03 -2.4997386E-03 9.3798272E-04 -2.1569118E-04 11 7.4916229E+03 6.2362323E-02 -2.3624677E-02 1.0794527E-02 -4.9910936E-03 1.8806472E-03 -4.3225929E-04 12 3.7145152E+03 1.1519444E-01 -4.5636648E-02 2.0969755E-02 -9.6896787E-03 3.6378956E-03 -8.3658163E-04 13 1.8827083E+03 1.9321024E-01 -8.3192838E-02 3.8757277E-02 -1.8001787E-02 6.7901468E-03 -1.5609057E-03 14 9.7317584E+02 2.7051641E-01 -1.3444888E-01 6.4100113E-02 -2.9858504E-02 1.1224191E-02 -2.5819197E-03 15 5.1168159E+02 2.7382298E-01 -1.7031661E-01 8.4488902E-02 -3.9811532E-02 1.5085232E-02 -3.4683182E-03 16 2.7226257E+02 1.5874119E-01 -1.0259228E-01 5.2753376E-02 -2.4917190E-02 9.3125362E-03 -2.1456165E-03 17 1.4339908E+02 3.4220811E-02 1.6922481E-01 -1.1323968E-01 5.6451874E-02 -2.1353948E-02 4.9266674E-03 18 7.8364395E+01 2.2369736E-04 4.7958717E-01 -4.0442795E-01 2.1524206E-01 -8.3866701E-02 1.9338345E-02 19 4.3025179E+01 6.4184278E-04 4.1199282E-01 -4.6197190E-01 2.5974763E-01 -1.0092478E-01 2.3354595E-02 20 2.3338694E+01 -4.7383522E-04 1.1569157E-01 5.8715987E-02 -3.4843209E-02 1.0657707E-02 -2.4915392E-03 21 1.3260250E+01 2.3749996E-04 4.0155643E-03 6.9763389E-01 -6.6115911E-01 2.9915093E-01 -7.0177761E-02 22 7.5104959E+00 -1.9262091E-04 2.3715894E-03 4.8597780E-01 -6.5750151E-01 2.9579658E-01 -6.9791206E-02 23 4.1800356E+00 1.1359205E-04 -1.1833075E-03 8.8680426E-02 2.7671016E-01 -1.5306008E-01 3.6835249E-02 24 2.2815786E+00 -6.2328718E-05 3.9536248E-04 4.7350503E-03 8.4646670E-01 -6.2448624E-01 1.5785194E-01 25 1.2368524E+00 3.2056147E-05 -2.6059492E-04 8.8643673E-04 3.6993684E-01 -4.4395757E-01 1.1976878E-01 26 5.9137479E-01 -1.5169700E-05 1.1419722E-04 -1.4547180E-04 2.5280560E-02 4.0741430E-01 -1.3588617E-01 27 2.9826883E-01 7.1044759E-06 -5.0444642E-05 -3.1785654E-05 7.8715418E-05 7.4385280E-01 -2.4547523E-01 28 1.4483046E-01 -2.5842693E-06 1.8907418E-05 -2.1716518E-05 4.5317602E-04 2.6576783E-01 -2.7206933E-01 29 3.2774315E-02 1.1290907E-06 -8.3153487E-06 3.2217242E-06 -4.6407428E-05 5.5261159E-03 5.0870072E-01 30 1.8792948E-02 -1.1092390E-06 7.9620269E-06 -2.9624247E-06 3.7835369E-05 -2.4884907E-03 4.9062159E-01 31 1.0610231E-02 3.6128591E-07 -2.6659606E-06 1.0953002E-06 -1.4372173E-05 6.9427511E-04 1.8270490E-01 2p 3p 4p 5p 6p 1 9.1039653E+06 8.6107083E-06 -4.0493695E-06 1.8168276E-06 -6.0924613E-07 1.0248823E-07 2 1.4394870E+06 2.9403257E-05 -1.3839798E-05 6.2109054E-06 -2.0775484E-06 3.4971110E-07 3 3.1189700E+05 9.1163006E-05 -4.3005698E-05 1.9307890E-05 -6.4782268E-06 1.0896828E-06 4 8.1662843E+04 2.7512522E-04 -1.3022460E-04 5.8489633E-05 -1.9565456E-05 3.2934990E-06 5 2.4760610E+04 8.6355807E-04 -4.1053940E-04 1.8461773E-04 -6.1960412E-05 1.0422892E-05 6 8.5212286E+03 2.8735573E-03 -1.3735391E-03 6.1784374E-04 -2.0676997E-04 3.4803770E-05 7 3.2723214E+03 9.6934363E-03 -4.6723528E-03 2.1073558E-03 -7.0752230E-04 1.1903470E-04 8 1.3739675E+03 3.0738295E-02 -1.5027083E-02 6.7886838E-03 -2.2740326E-03 3.8276676E-04 9 6.1882483E+02 8.5742943E-02 -4.3077579E-02 1.9599341E-02 -6.5912844E-03 1.1090865E-03 10 2.9430158E+02 1.9493443E-01 -1.0219414E-01 4.6829438E-02 -1.5722616E-02 2.6470710E-03 11 1.4567392E+02 3.2731774E-01 -1.8189251E-01 8.4739443E-02 -2.8656885E-02 4.8229236E-03 12 7.4353410E+01 3.4048370E-01 -1.8375995E-01 8.4117806E-02 -2.8094230E-02 4.7325005E-03 13 3.8570854E+01 1.6934584E-01 5.7019373E-02 -4.8498131E-02 1.7414110E-02 -2.9602145E-03 14 2.0063076E+01 2.7305713E-02 4.3817570E-01 -2.9515680E-01 1.0778312E-01 -1.8225443E-02 15 1.0693286E+01 1.1150815E-03 4.6913596E-01 -3.5116245E-01 1.2668579E-01 -2.1491138E-02 16 5.6260338E+00 -1.3629866E-04 1.5207113E-01 1.4726326E-01 -7.7725450E-02 1.3592498E-02 17 2.8934972E+00 -2.7052216E-05 1.0594523E-02 6.1314203E-01 -3.0795765E-01 5.3342421E-02 18 1.4656509E+00 -6.6623044E-05 1.3077455E-03 4.0068728E-01 -2.1902058E-01 3.8533820E-02 19 6.6021434E-01 1.9125631E-05 -2.8506190E-04 5.4273194E-02 3.0323438E-01 -6.0623951E-02 20 3.0535463E-01 -1.0433879E-05 1.2401810E-04 -1.6490648E-03 5.8758273E-01 -1.1720785E-01 21 1.3576701E-01 4.1224897E-06 -5.2883470E-05 1.0203980E-03 3.0584172E-01 -1.1732809E-01 22 3.5458351E-02 -1.6580861E-06 2.1411938E-05 -3.5887904E-04 2.2167491E-02 2.9247429E-01 23 1.6030003E-02 1.2283105E-06 -1.5717215E-05 2.5143592E-04 -8.3433294E-03 6.3398876E-01 24 7.5897130E-03 -4.4841429E-07 5.7431986E-06 -9.1774469E-05 2.7965147E-03 1.8175232E-01 3d 4d 1 6.7650642E+03 8.3408090E-05 -3.5966415E-05 2 1.8089408E+03 7.2077821E-04 -3.1296177E-04 3 6.6002032E+02 4.3907006E-03 -1.9075214E-03 4 2.8173174E+02 1.9746297E-02 -8.6577278E-03 5 1.3187429E+02 6.6231822E-02 -2.9299423E-02 6 6.5513295E+01 1.6629104E-01 -7.4995589E-02 7 3.3780972E+01 2.9679241E-01 -1.3182781E-01 8 1.7767904E+01 3.5814058E-01 -1.4837487E-01 9 9.4761546E+00 2.4093050E-01 -1.1260160E-02 10 5.0070103E+00 7.1338607E-02 2.7469928E-01 11 2.5783331E+00 6.0379930E-03 4.4831621E-01 12 1.3024251E+00 1.8122910E-04 3.2161120E-01 13 6.2934575E-01 -8.4058654E-05 9.4346062E-02 14 2.7938275E-01 -2.2301667E-06 7.9959783E-03 ** Ba 138 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 7.2808697E+07 3.4609225E-05 -1.2168224E-05 5.5083891E-06 2.5634500E-06 1.0087459E-06 -2.8035599E-07 2 1.8979076E+07 8.7183238E-05 -3.0719937E-05 1.3910736E-05 6.4742883E-06 2.5479383E-06 -7.0818104E-07 3 6.2558698E+06 1.9133139E-04 -6.7592030E-05 3.0619863E-05 1.4251591E-05 5.6081013E-06 -1.5585877E-06 4 2.2580049E+06 3.9630737E-04 -1.4052886E-04 6.3693223E-05 2.9650378E-05 1.1669949E-05 -3.2437336E-06 5 8.7461816E+05 8.2204882E-04 -2.9288027E-04 1.3284492E-04 6.1846032E-05 2.4336620E-05 -6.7632619E-06 6 3.5515368E+05 1.7071480E-03 -6.1166881E-04 2.7764765E-04 1.2929627E-04 5.0897022E-05 -1.4148231E-05 7 1.5040957E+05 3.5806537E-03 -1.2918733E-03 5.8706202E-04 2.7340579E-04 1.0758395E-04 -2.9895971E-05 8 6.6041723E+04 7.5596849E-03 -2.7489157E-03 1.2504458E-03 5.8261122E-04 2.2939516E-04 -6.3774022E-05 9 2.9976020E+04 1.5954615E-02 -5.8659100E-03 2.6731802E-03 1.2456402E-03 4.9014491E-04 -1.3619055E-04 10 1.4022227E+04 3.3222732E-02 -1.2408988E-02 5.6672592E-03 2.6429766E-03 1.0410131E-03 -2.8945883E-04 11 6.7428750E+03 6.6839738E-02 -2.5683837E-02 1.1784283E-02 5.4988716E-03 2.1639820E-03 -6.0120928E-04 12 3.3247760E+03 1.2574736E-01 -5.0778228E-02 2.3471684E-02 1.0976218E-02 4.3269161E-03 -1.2034682E-03 13 1.6770970E+03 2.0927476E-01 -9.2766693E-02 4.3539288E-02 2.0414283E-02 8.0391908E-03 -2.2331754E-03 14 8.6363815E+02 2.8018965E-01 -1.4566791E-01 7.0179813E-02 3.3129106E-02 1.3094531E-02 -3.6449868E-03 15 4.5294356E+02 2.5568247E-01 -1.6741713E-01 8.4268874E-02 4.0096215E-02 1.5815763E-02 -4.3898294E-03 16 2.4093238E+02 1.2190014E-01 -5.3585048E-02 2.5956579E-02 1.2432230E-02 5.0084636E-03 -1.4123343E-03 17 1.2681695E+02 1.8782797E-02 2.7036567E-01 -1.8989728E-01 -9.7724718E-02 -3.9499205E-02 1.1054682E-02 18 6.8820002E+01 2.2150958E-04 5.1410231E-01 -4.7716315E-01 -2.6024046E-01 -1.0555915E-01 2.9396541E-02 19 3.7418338E+01 1.4801948E-04 3.2774887E-01 -3.6673932E-01 -2.1661600E-01 -9.1065643E-02 2.5693155E-02 20 1.9511818E+01 -1.1690315E-04 5.7789792E-02 3.5818647E-01 2.6916255E-01 1.1995039E-01 -3.4273366E-02 21 1.1034418E+01 1.3184544E-05 -1.2450700E-03 7.3198447E-01 8.4382593E-01 4.0499953E-01 -1.1518963E-01 22 6.0825619E+00 -1.3176274E-05 1.3572683E-03 2.8288674E-01 2.8838487E-01 1.3179821E-01 -3.8720889E-02 23 3.1805489E+00 1.2063557E-05 -8.0839925E-04 2.2329674E-02 -7.7438154E-01 -5.0808352E-01 1.5436073E-01 24 1.6881343E+00 -2.8663151E-06 2.5709965E-04 1.7045520E-03 -6.6528402E-01 -7.1648969E-01 2.3267666E-01 25 7.8386770E-01 1.7853787E-06 -1.4892125E-04 -1.4424421E-04 -8.1975490E-02 1.2218426E-01 -5.5297351E-02 26 4.2029141E-01 -1.2847700E-06 9.2386803E-05 -9.9609130E-06 6.0010459E-03 8.2860054E-01 -3.4897376E-01 27 2.0633581E-01 3.4883883E-07 -2.9443604E-05 -5.5194526E-05 -2.3455316E-03 4.2178280E-01 -3.7338506E-01 28 5.8404886E-02 -1.5838815E-07 1.2428864E-05 1.2432241E-05 5.6263270E-04 1.5867239E-02 3.7225259E-01 29 3.0984615E-02 1.2156235E-07 -9.3538231E-06 -8.0891150E-06 -3.8849528E-04 -6.1897359E-03 6.3392175E-01 30 1.5330584E-02 -3.2882752E-08 2.6276912E-06 3.0266505E-06 1.1677696E-04 1.2489626E-03 2.2790052E-01 2p 3p 4p 5p 6p 1 9.9719004E+06 8.8172079E-06 -4.1956868E-06 1.9081332E-06 -6.8305701E-07 1.6434318E-07 2 1.5965823E+06 2.9171096E-05 -1.3884840E-05 6.3145254E-06 -2.2602490E-06 5.4379269E-07 3 3.4780016E+05 8.5409501E-05 -4.0687574E-05 1.8509787E-05 -6.6269471E-06 1.5945279E-06 4 9.1216085E+04 2.4585674E-04 -1.1731615E-04 5.3372378E-05 -1.9102730E-05 4.5955538E-06 5 2.7621928E+04 7.5662933E-04 -3.6231416E-04 1.6503337E-04 -5.9113136E-05 1.4225453E-05 6 9.4700735E+03 2.5290203E-03 -1.2165180E-03 5.5424286E-04 -1.9838204E-04 4.7720246E-05 7 3.6190703E+03 8.6449808E-03 -4.1909439E-03 1.9141146E-03 -6.8608929E-04 1.6513042E-04 8 1.5125479E+03 2.7861133E-02 -1.3680124E-02 6.2584835E-03 -2.2416440E-03 5.3922877E-04 9 6.7857803E+02 7.9189988E-02 -3.9906381E-02 1.8377032E-02 -6.5983310E-03 1.5884700E-03 10 3.2174502E+02 1.8414995E-01 -9.6666558E-02 4.4841974E-02 -1.6101202E-02 3.8737550E-03 11 1.5891545E+02 3.1841163E-01 -1.7707468E-01 8.3441264E-02 -3.0111778E-02 7.2543620E-03 12 8.1005494E+01 3.4555411E-01 -1.8979698E-01 8.8509908E-02 -3.1735977E-02 7.6271154E-03 13 4.2078844E+01 1.8256531E-01 3.1737242E-02 -3.5018040E-02 1.3893966E-02 -3.3546126E-03 14 2.2072199E+01 3.2810888E-02 4.0859111E-01 -2.7734794E-01 1.0794633E-01 -2.6243275E-02 15 1.1894485E+01 1.5829845E-03 4.8079799E-01 -3.6811874E-01 1.4426881E-01 -3.4904050E-02 16 6.3728259E+00 -1.3564424E-04 1.7992032E-01 7.8332706E-02 -5.4520300E-02 1.3631039E-02 17 3.3402777E+00 -1.2371162E-05 1.6751394E-02 5.8261227E-01 -3.0973658E-01 7.8044636E-02 18 1.7349931E+00 -9.1721284E-05 1.3886061E-03 4.5136909E-01 -2.8183694E-01 7.1192987E-02 19 8.3682602E-01 3.1804714E-05 -2.3942864E-04 8.2700618E-02 2.1777721E-01 -6.4651422E-02 20 4.0966181E-01 -1.8943746E-05 1.1984772E-04 -4.7863429E-04 5.9069947E-01 -1.8055204E-01 21 1.9482411E-01 8.8005807E-06 -6.4496580E-05 1.3756044E-03 3.6903472E-01 -1.7998928E-01 22 7.2359052E-02 -3.9625284E-06 3.0210772E-05 -5.5456561E-04 4.4429178E-02 2.0297417E-01 23 3.3538856E-02 2.1550092E-06 -1.5685050E-05 2.5381456E-04 -5.1006839E-03 6.2230124E-01 24 1.4564384E-02 -6.4192648E-07 4.8295543E-06 -8.1480967E-05 2.1524767E-03 3.2287091E-01 3d 4d 1 7.5176715E+03 7.1557322E-05 -3.1621536E-05 2 1.9985123E+03 6.3337037E-04 -2.8141530E-04 3 7.2657939E+02 3.9169466E-03 -1.7411162E-03 4 3.0944791E+02 1.7903007E-02 -8.0315643E-03 5 1.4473956E+02 6.1132740E-02 -2.7650512E-02 6 7.1901556E+01 1.5675294E-01 -7.2339410E-02 7 3.7128344E+01 2.8717272E-01 -1.3090321E-01 8 1.9567116E+01 3.5820940E-01 -1.5374525E-01 9 1.0471810E+01 2.5339817E-01 -2.7499530E-02 10 5.5640565E+00 8.0702375E-02 2.6013127E-01 11 2.8863418E+00 7.6664984E-03 4.5029298E-01 12 1.4728738E+00 1.9522775E-04 3.3179695E-01 13 7.2368236E-01 -8.5183525E-05 9.8971209E-02 14 3.3303281E-01 -3.4381991E-06 8.1669849E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 7.2808697E+07 1.0473728E-06 -3.6762263E-07 1.6638137E-07 7.7421636E-08 3.0461937E-08 -8.4652555E-09 2 1.8979076E+07 7.2214745E-06 -2.5344214E-06 1.1469375E-06 5.3375754E-07 2.1007861E-07 -5.8395217E-08 3 6.2558698E+06 2.5957481E-05 -9.1137045E-06 4.1249998E-06 1.9194473E-06 7.5516811E-07 -2.0984745E-07 4 2.2580049E+06 8.5543894E-05 -3.0036768E-05 1.3593643E-05 6.3264636E-06 2.4902438E-06 -6.9226176E-07 5 8.7461816E+05 2.5408797E-04 -8.9294270E-05 4.0422470E-05 1.8809449E-05 7.3996234E-06 -2.0560848E-06 6 3.5515368E+05 7.2022336E-04 -2.5328747E-04 1.1465460E-04 5.3364360E-05 2.1007429E-05 -5.8402363E-06 7 1.5040957E+05 1.9297428E-03 -6.8023071E-04 3.0808144E-04 1.4336739E-04 5.6397161E-05 -1.5669728E-05 8 6.6041723E+04 4.9450357E-03 -1.7489292E-03 7.9235209E-04 3.6887054E-04 1.4522909E-04 -4.0378060E-05 9 2.9976020E+04 1.2061428E-02 -4.2988817E-03 1.9503705E-03 9.0792034E-04 3.5714378E-04 -9.9223758E-05 10 1.4022227E+04 2.7932699E-02 -1.0090727E-02 4.5865273E-03 2.1368343E-03 8.4153913E-04 -2.3400240E-04 11 6.7428750E+03 6.0572552E-02 -2.2491903E-02 1.0270160E-02 4.7872702E-03 1.8834001E-03 -5.2321216E-04 12 3.3247760E+03 1.1999926E-01 -4.6835446E-02 2.1547439E-02 1.0066363E-02 3.9675699E-03 -1.1035292E-03 13 1.6770970E+03 2.0667073E-01 -8.8646794E-02 4.1423150E-02 1.9403706E-02 7.6394289E-03 -2.1220065E-03 14 8.6363815E+02 2.8290518E-01 -1.4260713E-01 6.8443193E-02 3.2283308E-02 1.2758242E-02 -3.5513475E-03 15 4.5294356E+02 2.6162754E-01 -1.6675658E-01 8.3718924E-02 3.9813789E-02 1.5702693E-02 -4.3583792E-03 16 2.4093238E+02 1.2565700E-01 -5.5449825E-02 2.7187302E-02 1.3050177E-02 5.2550325E-03 -1.4809231E-03 17 1.2681695E+02 1.9423285E-02 2.6857973E-01 -1.8755909E-01 -9.6411169E-02 -3.8960486E-02 1.0903944E-02 18 6.8820002E+01 2.2345571E-04 5.1513153E-01 -4.7599686E-01 -2.5941579E-01 -1.0520951E-01 2.9298510E-02 19 3.7418338E+01 1.5051229E-04 3.2912278E-01 -3.6737324E-01 -2.1695525E-01 -9.1199126E-02 2.5729996E-02 20 1.9511818E+01 -1.1732091E-04 5.8125005E-02 3.5739573E-01 2.6820035E-01 1.1948599E-01 -3.4140068E-02 21 1.1034418E+01 1.1618518E-05 -1.2953992E-03 7.3253719E-01 8.4364586E-01 4.0486104E-01 -1.1514875E-01 22 6.0825619E+00 -1.1387462E-05 1.3961340E-03 2.8313612E-01 2.8866146E-01 1.3196922E-01 -3.8770600E-02 23 3.1805489E+00 1.0603489E-05 -8.3703444E-04 2.2394324E-02 -7.7433009E-01 -5.0794818E-01 1.5431435E-01 24 1.6881343E+00 -1.6562899E-06 2.7716251E-04 1.6753949E-03 -6.6543492E-01 -7.1650854E-01 2.3268035E-01 25 7.8386770E-01 7.7428565E-07 -1.6438724E-04 -1.2083854E-04 -8.1982710E-02 1.2215297E-01 -5.5281566E-02 26 4.2029141E-01 -4.6580206E-07 1.0456077E-04 -2.8670979E-05 5.9929742E-03 8.2861401E-01 -3.4897057E-01 27 2.0633581E-01 -8.0972447E-08 -3.5615362E-05 -4.5609601E-05 -2.3410261E-03 4.2179537E-01 -3.7338587E-01 28 5.8404886E-02 1.8107744E-07 1.7157981E-05 4.9752520E-06 5.5889517E-04 1.5868253E-02 3.7224960E-01 29 3.0984615E-02 -2.4051937E-07 -1.4347850E-05 -1.7429421E-07 -3.8448194E-04 -6.1904013E-03 6.3392448E-01 30 1.5330584E-02 1.2921957E-07 4.8449475E-06 -5.0272045E-07 1.1497131E-04 1.2492009E-03 2.2790047E-01 2p 3p 4p 5p 6p 1 9.9719004E+06 1.0122505E-07 -4.8238202E-08 2.1957756E-08 -7.8667681E-09 1.8934683E-09 2 1.5965823E+06 1.0483611E-06 -4.9982967E-07 2.2721992E-07 -8.1260949E-08 1.9541660E-08 3 3.4780016E+05 8.1301562E-06 -3.8846743E-06 1.7695484E-06 -6.3418474E-07 1.5266203E-07 4 9.1216085E+04 5.4916444E-05 -2.6260287E-05 1.1945434E-05 -4.2727904E-06 1.0275620E-06 5 2.7621928E+04 3.2403259E-04 -1.5533071E-04 7.0791992E-05 -2.5369205E-05 6.1064041E-06 6 9.4700735E+03 1.6337362E-03 -7.8506190E-04 3.5752585E-04 -1.2793370E-04 3.0770250E-05 7 3.6190703E+03 6.9699412E-03 -3.3715555E-03 1.5393274E-03 -5.5177159E-04 1.3280928E-04 8 1.5125479E+03 2.5085371E-02 -1.2282657E-02 5.6156679E-03 -2.0110543E-03 4.8373986E-04 9 6.7857803E+02 7.5294738E-02 -3.7836977E-02 1.7414526E-02 -6.2522527E-03 1.5051634E-03 10 3.2174502E+02 1.7988300E-01 -9.4198340E-02 4.3675578E-02 -1.5680684E-02 3.7725151E-03 11 1.5891545E+02 3.1520449E-01 -1.7498817E-01 8.2431514E-02 -2.9745819E-02 7.1661922E-03 12 8.1005494E+01 3.4409451E-01 -1.8897753E-01 8.8148913E-02 -3.1608360E-02 7.5964788E-03 13 4.2078844E+01 1.8152987E-01 3.1492606E-02 -3.4725105E-02 1.3775078E-02 -3.3256927E-03 14 2.2072199E+01 3.1543478E-02 4.0838130E-01 -2.7694722E-01 1.0777313E-01 -2.6200789E-02 15 1.1894485E+01 4.2201609E-04 4.8110815E-01 -3.6814163E-01 1.4427307E-01 -3.4905110E-02 16 6.3728259E+00 -1.1868556E-03 1.8014171E-01 7.8045938E-02 -5.4377605E-02 1.3595695E-02 17 3.3402777E+00 -9.0527507E-04 1.6821534E-02 5.8247288E-01 -3.0964004E-01 7.8019691E-02 18 1.7349931E+00 -9.0662142E-04 1.4390012E-03 4.5131241E-01 -2.8180833E-01 7.1186310E-02 19 8.3682602E-01 -7.0317217E-04 -1.9409509E-04 8.2612186E-02 2.1777879E-01 -6.4649693E-02 20 4.0966181E-01 -5.8413504E-04 1.5432396E-04 -5.6087181E-04 5.9071771E-01 -1.8055372E-01 21 1.9482411E-01 -5.7122450E-04 -2.8704274E-05 1.2943239E-03 3.6905532E-01 -1.7999306E-01 22 7.2359052E-02 -6.0368161E-04 6.6890277E-05 -6.4066544E-04 4.4447236E-02 2.0296705E-01 23 3.3538856E-02 -1.1370998E-04 -8.4416266E-06 2.3795835E-04 -5.0984371E-03 6.2230058E-01 24 1.4564384E-02 -6.2488772E-04 4.3095699E-05 -1.7056298E-04 2.1698385E-03 3.2286533E-01 3d 4d 1 7.5176715E+03 4.3438189E-05 -1.9173876E-05 2 1.9985123E+03 5.3011051E-04 -2.3551906E-04 3 7.2657939E+02 3.6314023E-03 -1.6132554E-03 4 3.0944791E+02 1.7299131E-02 -7.7576024E-03 5 1.4473956E+02 6.0156688E-02 -2.7197419E-02 6 7.1901556E+01 1.5559083E-01 -7.1782105E-02 7 3.7128344E+01 2.8620150E-01 -1.3043901E-01 8 1.9567116E+01 3.5768765E-01 -1.5352567E-01 9 1.0471810E+01 2.5322280E-01 -2.7557353E-02 10 5.5640565E+00 8.0566215E-02 2.5999778E-01 11 2.8863418E+00 7.5645767E-03 4.5022684E-01 12 1.4728738E+00 1.1658610E-04 3.3178149E-01 13 7.2368236E-01 -1.1869371E-04 9.8962599E-02 14 3.3303281E-01 -4.6621176E-05 8.1489118E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 7.2808697E+07 9.6020934E-05 -3.4226493E-05 1.5515471E-05 7.2286159E-06 2.8448416E-06 -7.9069202E-07 2 1.8979076E+07 2.2607316E-04 -8.0660256E-05 3.6546159E-05 1.7005121E-05 6.6896130E-06 -1.8597196E-06 3 6.2558698E+06 4.4815761E-04 -1.6009837E-04 7.2621996E-05 3.3857401E-05 1.3327856E-05 -3.7038641E-06 4 2.2580049E+06 8.3764640E-04 -2.9965680E-04 1.3580799E-04 6.3158243E-05 2.4842813E-05 -6.9069751E-06 5 8.7461816E+05 1.5424593E-03 -5.5324133E-04 2.5123939E-04 1.1718107E-04 4.6136345E-05 -1.2820027E-05 6 3.5515368E+05 2.8290866E-03 -1.0172811E-03 4.6161561E-04 2.1464814E-04 8.4437227E-05 -2.3477643E-05 7 1.5040957E+05 5.2504851E-03 -1.8966189E-03 8.6293777E-04 4.0254204E-04 1.5849962E-04 -4.4036437E-05 8 6.6041723E+04 9.9384944E-03 -3.6086237E-03 1.6413147E-03 7.6358991E-04 3.0045040E-04 -8.3540251E-05 9 2.9976020E+04 1.9230282E-02 -7.0516876E-03 3.2171157E-03 1.5007901E-03 5.9088684E-04 -1.6416116E-04 10 1.4022227E+04 3.7618993E-02 -1.4006855E-02 6.3971783E-03 2.9806603E-03 1.1737473E-03 -3.2642002E-04 11 6.7428750E+03 7.2557607E-02 -2.7824307E-02 1.2776486E-02 5.9661472E-03 2.3485433E-03 -6.5240506E-04 12 3.3247760E+03 1.3259150E-01 -5.3523470E-02 2.4745660E-02 1.1563266E-02 4.5572151E-03 -1.2675429E-03 13 1.6770970E+03 2.1600298E-01 -9.5970967E-02 4.5083464E-02 2.1150299E-02 8.3304180E-03 -2.3139743E-03 14 8.6363815E+02 2.8431973E-01 -1.4860910E-01 7.1691793E-02 3.3843444E-02 1.3377088E-02 -3.7238572E-03 15 4.5294356E+02 2.5565234E-01 -1.6888064E-01 8.5174862E-02 4.0551285E-02 1.5999008E-02 -4.4406259E-03 16 2.4093238E+02 1.2003691E-01 -5.2455336E-02 2.5526016E-02 1.2244399E-02 4.9355538E-03 -1.3924727E-03 17 1.2681695E+02 1.7952091E-02 2.7290158E-01 -1.9154595E-01 -9.8576388E-02 -3.9844210E-02 1.1151619E-02 18 6.8820002E+01 2.7516246E-05 5.1522258E-01 -4.7868454E-01 -2.6112141E-01 -1.0591885E-01 2.9496357E-02 19 3.7418338E+01 1.0820117E-04 3.2726573E-01 -3.6647522E-01 -2.1655936E-01 -9.1058296E-02 2.5692528E-02 20 1.9511818E+01 -1.3951341E-04 5.7523341E-02 3.5911213E-01 2.6978007E-01 1.2022406E-01 -3.4351892E-02 21 1.1034418E+01 1.0300687E-05 -1.3235106E-03 7.3224270E-01 8.4433738E-01 4.0525883E-01 -1.1526276E-01 22 6.0825619E+00 -1.9382890E-05 1.3665453E-03 2.8268242E-01 2.8808937E-01 1.3165917E-01 -3.8682752E-02 23 3.1805489E+00 1.1260967E-05 -8.1692579E-04 2.2307626E-02 -7.7455975E-01 -5.0820210E-01 1.5439774E-01 24 1.6881343E+00 -4.6336263E-06 2.5906172E-04 1.6882853E-03 -6.6527064E-01 -7.1651266E-01 2.3268526E-01 25 7.8386770E-01 2.0360258E-06 -1.5144271E-04 -1.3976037E-04 -8.1947454E-02 1.2223095E-01 -5.5312579E-02 26 4.2029141E-01 -1.6691909E-06 9.2946242E-05 -1.2635856E-05 6.0016797E-03 8.2861165E-01 -3.4898008E-01 27 2.0633581E-01 3.5674506E-07 -2.9821934E-05 -5.5052739E-05 -2.3463062E-03 4.2177686E-01 -3.7338406E-01 28 5.8404886E-02 -2.2574165E-07 1.2566910E-05 1.2050974E-05 5.6280653E-04 1.5866674E-02 3.7225513E-01 29 3.0984615E-02 1.3133777E-07 -9.5185277E-06 -7.7093285E-06 -3.8846224E-04 -6.1906147E-03 6.3392193E-01 30 1.5330584E-02 -4.5701967E-08 2.6577101E-06 2.9121165E-06 1.1684106E-04 1.2493335E-03 2.2790014E-01 2p 3p 4p 5p 6p 1 9.9719004E+06 8.4977788E-06 -4.0148976E-06 1.8235251E-06 -6.5276091E-07 1.5709700E-07 2 1.5965823E+06 2.8959528E-05 -1.3695615E-05 6.2254685E-06 -2.2273062E-06 5.3566820E-07 3 3.4780016E+05 8.9195280E-05 -4.2272349E-05 1.9210479E-05 -6.8784690E-06 1.6556171E-06 4 9.1216085E+04 2.6648841E-04 -1.2672787E-04 5.7654433E-05 -2.0629213E-05 4.9612410E-06 5 2.7621928E+04 8.2417620E-04 -3.9365497E-04 1.7919735E-04 -6.4189641E-05 1.5450399E-05 6 9.4700735E+03 2.7023936E-03 -1.2976623E-03 5.9121332E-04 -2.1159097E-04 5.0890415E-05 7 3.6190703E+03 9.0459926E-03 -4.3801232E-03 1.9999442E-03 -7.1684997E-04 1.7254725E-04 8 1.5125479E+03 2.8696203E-02 -1.4082469E-02 6.4426059E-03 -2.3075497E-03 5.5505908E-04 9 6.7857803E+02 8.0653837E-02 -4.0643193E-02 1.8716141E-02 -6.7201111E-03 1.6178221E-03 10 3.2174502E+02 1.8608193E-01 -9.7717131E-02 4.5334732E-02 -1.6278375E-02 3.9163356E-03 11 1.5891545E+02 3.2002811E-01 -1.7809551E-01 8.3938319E-02 -3.0292559E-02 7.2980214E-03 12 8.1005494E+01 3.4601641E-01 -1.9017418E-01 8.8705338E-02 -3.1806957E-02 7.6441041E-03 13 4.2078844E+01 1.8231224E-01 3.2190728E-02 -3.5272017E-02 1.3987112E-02 -3.3769426E-03 14 2.2072199E+01 3.2684748E-02 4.0912933E-01 -2.7771968E-01 1.0809415E-01 -2.6279411E-02 15 1.1894485E+01 1.5613703E-03 4.8089040E-01 -3.6825381E-01 1.4432507E-01 -3.4917538E-02 16 6.3728259E+00 -1.3548081E-04 1.7983144E-01 7.8504945E-02 -5.4596888E-02 1.3649601E-02 17 3.3402777E+00 -1.4285106E-05 1.6735139E-02 5.8270733E-01 -3.0979071E-01 7.8058631E-02 18 1.7349931E+00 -9.1157489E-05 1.3847388E-03 4.5136222E-01 -2.8184070E-01 7.1193974E-02 19 8.3682602E-01 3.1362286E-05 -2.3882527E-04 8.2687638E-02 2.1780080E-01 -6.4657703E-02 20 4.0966181E-01 -1.8766517E-05 1.1937964E-04 -4.7913070E-04 5.9070703E-01 -1.8055478E-01 21 1.9482411E-01 8.7088509E-06 -6.4380441E-05 1.3754301E-03 3.6903314E-01 -1.7998967E-01 22 7.2359052E-02 -3.9211642E-06 3.0119475E-05 -5.5452076E-04 4.4428394E-02 2.0297563E-01 23 3.3538856E-02 2.1308545E-06 -1.5630953E-05 2.5378433E-04 -5.1007794E-03 6.2230188E-01 24 1.4564384E-02 -6.3548321E-07 4.8134811E-06 -8.1477322E-05 2.1525154E-03 3.2287073E-01 3d 4d 1 7.5176715E+03 7.6560101E-05 -3.3768392E-05 2 1.9985123E+03 6.5416334E-04 -2.9068484E-04 3 7.2657939E+02 3.9888103E-03 -1.7725200E-03 4 3.0944791E+02 1.8097598E-02 -8.1188362E-03 5 1.4473956E+02 6.1507734E-02 -2.7820322E-02 6 7.1901556E+01 1.5727621E-01 -7.2587340E-02 7 3.7128344E+01 2.8764129E-01 -1.3112300E-01 8 1.9567116E+01 3.5845023E-01 -1.5386075E-01 9 1.0471810E+01 2.5340904E-01 -2.7452160E-02 10 5.5640565E+00 8.0676694E-02 2.6023559E-01 11 2.8863418E+00 7.6602955E-03 4.5034411E-01 12 1.4728738E+00 1.9501369E-04 3.3179923E-01 13 7.2368236E-01 -8.5325566E-05 9.8967104E-02 14 3.3303281E-01 -3.4144789E-06 8.1664079E-03 Exponents of 5s5p dipole polarizing functions ============================================= s p d f Cs 7.4398127E-02 6.9742314E-02 1.0458282E-01 2.1096602E-01 Ba 9.8600237E-02 9.3099222E-02 1.2980209E-01 2.5376110E-01 Exponents of correlating functions ================================== 6s6p correlating functions -------------------------- d f Cs 4.3850211E-02 Ba 7.6956995E-02 9.3863936E-02 5s5p correlating functions -------------------------- d d f Cs 6.2934575E-01 2.7938275E-01 5.6357504E-01 Ba 7.2368236E-01 3.3303281E-01 6.5107407E-01 4d correlating functions ------------------------ f f g Cs 5.4366886E+00 1.9930406E+00 3.6666553E+00 Ba 5.9006372E+00 2.1831663E+00 3.9682452E+00 3d correlating functions ------------------------ f f g Cs 5.2357839E+01 1.7650138E+01 3.4267920E+01 Ba 5.5025775E+01 1.8590511E+01 3.6042435E+01 2s2p correlating functions -------------------------- f Cs 1.9547601E+02 Ba 2.0435165E+02