5s-Block Quadruple-Zeta Basis Set Archive ========================================= Date: 22 Nov 2011 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 core correlating functions for n=1 and 2, 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 4 functions for the 5p of Rb followed by reoptimization of the functions for the 3p-4p outer antinodes with the 5p functions included and held fixed, on the total energy of the 5p1 configuration * Optimization of 4 functions for the 5p of Sr along with reoptimization of the functions for the 3p-4p outer antinodes, on the total energy of the 5p2 configuration * Replacement of the outermost 2 d functions with the three 4p-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 4s4p 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 (3d2f1g and 3f2g1h). * The correlating functions for the 5s in Sr (3d2f1g) were optimized in MR-SDCI calculations with the 5s and 5p orbitals in the active space. The inner d and f functions of this set were replaced by the outer 4p-correlating d and f functions. The outer 2 d functions were reoptimized with the inner d held fixed. * The d exponents for the 5s polarization in Rb were taken as 7/3 times the 1st and 3rd s exponents of the tz set; likewise, the f function was 3 times the 2nd s exponent of the tz 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. The correlating sets were 3p2d1f for the 1s and 3d2f1g for the 2s2p. Three exponents from each of the occupied symmetries were used and frozen and the rest were optimized. The functions for 4p dipole polarization were generated as follows: * A polarizing s function was optimized on the polarizability of the 4p shell with 4p -> ns excitations in the perturbing space. The uncontracted SCF s functions (see below) for the 4s were included and their exponents were held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 4s (5th exponent) was applied to the outer p exponent for the 4p (5th exponent) to generate a p function. * A polarizing d function was optimized on the polarizability of the 4p shell with 4p -> nd excitations in the perturbing space. The 4p 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 smaller correlating f exponent for the 4p to generate a polarizing f function and to the correlating g exponent to generate a polarizing g function. The contractions are taken from SCF calculations on a weighted average of the 5s^n and 5p^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 correlating functions. 4. Exponents of 4s4p correlating functions. 5. Exponents of 4s4p polarizing functions 6. Exponents of core 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 Sr, the valence np is considered an occupied orbital and is correlated; hence there are extra correlating functions for Sr. 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, 2nd, 4th, 5th, 6th, and 8th s primitives from the SCF set 1st, 3rd, 4th, 5th, 6th, and 8th p primitives from the SCF set 4s4p correlating 3d2f1g set (includes 1st-3rd d primitives from the SCF set) 5s5p correlating set (2d1f for Rb, 2d1f1g for Sr) (HF + 6s6p5d3f1g/2g valence/outer core) 2. Core 3d correlation. To basis set 1, add the following: 10th, 11th, and 12th s primitives from the SCF set 9th, 10th, and 11th p primitives from the SCF set 4th, 6th, and 7th d primitives from the SCF set 3d correlating 3f2g1h set (HF + 6s6p5d3f1g/2g valence/outer core + 3s3p3d3f2g1h core) 3. Inner core correlation. Add the correlating functions to the basis sets for the desired shells, and uncontract three functions from each of the shells of the same principal quantum number. These should be chosen to span the radial maxima of the shells. Note that the smallest g exponent of the 3d correlating set is the same as the largest g exponent of the 4f correlating set. 4. Outer core (4s4p) dipole polarization. To any of the above basis sets, add the f and g polarizing functions. The s, p, and d functions are covered by the SCF set. Dirac-Hartree-Fock basis sets ============================= ** Rb 85 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 9.7395823E+07 5.0600862E-06 -1.6487283E-06 6.6994980E-07 -2.2655507E-07 4.7944774E-08 2 2.6167611E+07 1.2623038E-05 -4.1177793E-06 1.6735210E-06 -5.6591555E-07 1.1976323E-07 3 9.1636803E+06 2.6494630E-05 -8.6523994E-06 3.5168389E-06 -1.1893829E-06 2.5170333E-07 4 3.6386586E+06 5.0101958E-05 -1.6390228E-05 6.6638362E-06 -2.2534294E-06 4.7689496E-07 5 1.6016719E+06 9.4535870E-05 -3.0975204E-05 1.2595171E-05 -4.2602926E-06 9.0158052E-07 6 7.3504654E+05 1.8575946E-04 -6.0999594E-05 2.4813842E-05 -8.3910016E-06 1.7758311E-06 7 3.4137578E+05 3.8428521E-04 -1.2645241E-04 5.1445714E-05 -1.7403956E-05 3.6831004E-06 8 1.5912457E+05 8.1519051E-04 -2.6897540E-04 1.0948552E-04 -3.7025658E-05 7.8360662E-06 9 7.4945711E+04 1.7541961E-03 -5.8038756E-04 2.3628834E-04 -7.9948060E-05 1.6919065E-05 10 3.5870801E+04 3.7833155E-03 -1.2567295E-03 5.1200737E-04 -1.7316615E-04 3.6649518E-05 11 1.7527964E+04 8.0911911E-03 -2.7022818E-03 1.1014958E-03 -3.7278770E-04 7.8892467E-05 12 8.7567570E+03 1.7015311E-02 -5.7383114E-03 2.3426280E-03 -7.9250052E-04 1.6773555E-04 13 4.4664828E+03 3.4860149E-02 -1.1953084E-02 4.8892640E-03 -1.6557868E-03 3.5042897E-04 14 2.3203600E+03 6.8385880E-02 -2.4186455E-02 9.9375199E-03 -3.3649664E-03 7.1229827E-04 15 1.2256327E+03 1.2470163E-01 -4.6589528E-02 1.9278447E-02 -6.5418564E-03 1.3847718E-03 16 6.5759313E+02 2.0137032E-01 -8.3048799E-02 3.4853444E-02 -1.1840200E-02 2.5073532E-03 17 3.5803560E+02 2.6589413E-01 -1.2971030E-01 5.5741433E-02 -1.9037785E-02 4.0324322E-03 18 1.9731782E+02 2.5112141E-01 -1.5793218E-01 7.0689998E-02 -2.4251390E-02 5.1420751E-03 19 1.0937301E+02 1.3716598E-01 -9.3791204E-02 4.3930355E-02 -1.5280756E-02 3.2404188E-03 20 5.9761401E+01 2.9430856E-02 1.4208510E-01 -7.9258323E-02 2.8289955E-02 -6.0160172E-03 21 3.3519985E+01 9.4198062E-04 4.3564034E-01 -3.0590518E-01 1.1334730E-01 -2.4244159E-02 22 1.8922508E+01 5.8411183E-04 4.2470617E-01 -4.0929319E-01 1.6016083E-01 -3.4411129E-02 23 1.0624750E+01 -2.5757785E-04 1.5990888E-01 -9.8079256E-02 3.4744712E-02 -7.4481851E-03 24 5.7875351E+00 8.9998596E-05 1.8311975E-02 4.3645443E-01 -2.0511910E-01 4.4977162E-02 25 3.2256873E+00 -1.0356657E-04 1.7189392E-03 5.9980198E-01 -4.2646942E-01 9.9314987E-02 26 1.7924514E+00 5.0568614E-05 2.1514900E-04 2.4988668E-01 -2.9469702E-01 7.1267084E-02 27 9.2500208E-01 -2.9250895E-05 -1.1401913E-05 2.4503112E-02 2.5600279E-01 -7.5070113E-02 28 4.8880638E-01 2.1615563E-05 -7.3805390E-05 3.2203520E-04 6.0627521E-01 -1.7344296E-01 29 2.5927578E-01 -1.3013124E-05 7.3505637E-06 9.3883486E-04 3.9956641E-01 -1.9179916E-01 30 1.3823925E-01 7.5836663E-06 -1.4711481E-05 -1.4262523E-04 7.4023449E-02 -1.5171624E-01 31 5.8407366E-02 -5.8164482E-06 9.6820503E-06 1.4776110E-04 2.1315622E-03 1.1558827E-01 32 3.6856138E-02 4.9711320E-06 -8.3019676E-06 -1.2326972E-04 -5.5661023E-04 4.2659012E-01 33 2.0873043E-02 -1.9644067E-06 3.3923412E-06 4.4537003E-05 4.3420547E-04 5.1252412E-01 34 1.1140476E-02 4.0326711E-07 -6.6504614E-07 -1.0143206E-05 6.2410323E-07 1.3582944E-01 2p- 3p- 4p- 5p- 1 4.1845900E+06 1.1913737E-05 -4.9213757E-06 1.4723011E-06 -2.2456922E-07 2 6.2357621E+05 3.7927434E-05 -1.5668855E-05 4.6875098E-06 -7.1499591E-07 3 1.3347494E+05 1.0599198E-04 -4.3795127E-05 1.3103041E-05 -1.9985452E-06 4 3.5567926E+04 2.7979805E-04 -1.1571133E-04 3.4617913E-05 -5.2807247E-06 5 1.1262330E+04 7.6123286E-04 -3.1516590E-04 9.4336509E-05 -1.4387451E-05 6 4.1003029E+03 2.2354296E-03 -9.2868770E-04 2.7796063E-04 -4.2408317E-05 7 1.6637068E+03 6.8601620E-03 -2.8622457E-03 8.5782789E-04 -1.3082306E-04 8 7.3293002E+02 2.0469198E-02 -8.6324588E-03 2.5888687E-03 -3.9507260E-04 9 3.4384899E+02 5.5720474E-02 -2.3919767E-02 7.1987106E-03 -1.0980528E-03 10 1.6947182E+02 1.3017262E-01 -5.7796712E-02 1.7458446E-02 -2.6657749E-03 11 8.6647092E+01 2.4297385E-01 -1.1248162E-01 3.4237542E-02 -5.2252408E-03 12 4.5474924E+01 3.3128396E-01 -1.6207712E-01 4.9708988E-02 -7.6015402E-03 13 2.4325536E+01 2.7537309E-01 -1.1417560E-01 3.3816174E-02 -5.1366756E-03 14 1.3076262E+01 1.0924990E-01 1.1210210E-01 -4.6538236E-02 7.2092323E-03 15 7.0282234E+00 1.5581633E-02 3.7278606E-01 -1.4294958E-01 2.2223138E-02 16 3.7918138E+00 1.5850766E-03 4.2241043E-01 -1.8790880E-01 2.9388483E-02 17 2.0444587E+00 1.2149455E-04 2.0774183E-01 -7.1147049E-02 1.0869937E-02 18 1.0598989E+00 9.7922167E-05 3.3426460E-02 2.2495791E-01 -4.0067327E-02 19 5.4206306E-01 -5.5504015E-05 1.1419810E-03 4.3722792E-01 -7.5131916E-02 20 2.7516694E-01 2.8548287E-05 4.6945357E-04 3.7278301E-01 -8.2323556E-02 21 1.3834428E-01 -1.4675603E-05 -1.1215888E-04 1.3309759E-01 -5.4087100E-02 22 5.4050056E-02 8.6755865E-06 4.9129154E-05 1.0946081E-02 1.3864438E-01 23 2.8298189E-02 -7.1115628E-06 -4.6024426E-05 -2.1156947E-03 4.0683833E-01 24 1.5147960E-02 3.8061393E-06 2.2914721E-05 1.2323967E-03 4.3863500E-01 25 7.8578884E-03 -1.0387098E-06 -6.4741256E-06 -2.4584604E-04 1.2836706E-01 2p+ 3p+ 4p+ 5p+ 1 4.1845900E+06 6.9644064E-08 -2.8833751E-08 8.5950833E-09 -1.3296112E-09 2 6.2357621E+05 7.6703618E-07 -3.1839650E-07 9.4768592E-08 -1.4669504E-08 3 1.3347494E+05 6.5172404E-06 -2.7016879E-06 8.0538828E-07 -1.2459725E-07 4 3.5567926E+04 4.5592368E-05 -1.8943595E-05 5.6405087E-06 -8.7305300E-07 5 1.1262330E+04 2.6082479E-04 -1.0832424E-04 3.2293966E-05 -4.9964304E-06 6 4.1003029E+03 1.2353685E-03 -5.1479512E-04 1.5336444E-04 -2.3737798E-05 7 1.6637068E+03 4.9511993E-03 -2.0698954E-03 6.1760925E-04 -9.5562780E-05 8 7.3293002E+02 1.6998956E-02 -7.1809619E-03 2.1434716E-03 -3.3180593E-04 9 3.4384899E+02 4.9899095E-02 -2.1443950E-02 6.4234404E-03 -9.9414569E-04 10 1.6947182E+02 1.2202862E-01 -5.4216814E-02 1.6298151E-02 -2.5241735E-03 11 8.6647092E+01 2.3550430E-01 -1.0907834E-01 3.3039207E-02 -5.1166169E-03 12 4.5474924E+01 3.3113792E-01 -1.6254507E-01 4.9623654E-02 -7.6949680E-03 13 2.4325536E+01 2.8528669E-01 -1.2390543E-01 3.6912471E-02 -5.7017489E-03 14 1.3076262E+01 1.1877009E-01 9.5059089E-02 -4.0049920E-02 6.3092262E-03 15 7.0282234E+00 1.8110128E-02 3.6172535E-01 -1.3742735E-01 2.1632890E-02 16 3.7918138E+00 1.7747104E-03 4.2913398E-01 -1.8889991E-01 2.9994966E-02 17 2.0444587E+00 1.4403984E-04 2.2239058E-01 -8.3794261E-02 1.3047335E-02 18 1.0598989E+00 1.0240243E-04 3.8601046E-02 2.0724514E-01 -3.7182004E-02 19 5.4206306E-01 -5.8871603E-05 1.3731347E-03 4.3032031E-01 -7.4947746E-02 20 2.7516694E-01 3.0211366E-05 5.6758541E-04 3.8369921E-01 -8.3752484E-02 21 1.3834428E-01 -1.5596527E-05 -1.4503443E-04 1.4790761E-01 -6.1347570E-02 22 5.4050056E-02 9.2458703E-06 6.6503882E-05 1.3828991E-02 1.2622721E-01 23 2.8298189E-02 -7.5781229E-06 -6.1174377E-05 -2.9280820E-03 4.0457160E-01 24 1.5147960E-02 4.0576531E-06 3.0822927E-05 1.6474433E-03 4.4581981E-01 25 7.8578884E-03 -1.1072830E-06 -8.6728265E-06 -3.4192030E-04 1.3612788E-01 3d- 1 2.6137796E+03 6.3950624E-05 2 7.3707653E+02 5.2413486E-04 3 2.7732245E+02 3.0815298E-03 4 1.2077775E+02 1.3461740E-02 5 5.7298253E+01 4.4058952E-02 6 2.8633722E+01 1.1210604E-01 7 1.4835757E+01 2.1463811E-01 8 7.7892733E+00 3.0056187E-01 9 4.0974803E+00 3.0717030E-01 10 2.1586151E+00 2.0074267E-01 11 1.1645349E+00 6.7350179E-02 12 6.9059818E-01 1.6711990E-02 13 3.0892267E-01 2.0113315E-03 3d+ 1 2.6137796E+03 4.0288263E-05 2 7.3707653E+02 4.4298704E-04 3 2.7732245E+02 2.8385087E-03 4 1.2077775E+02 1.2872990E-02 5 5.7298253E+01 4.2916769E-02 6 2.8633722E+01 1.1026722E-01 7 1.4835757E+01 2.1245128E-01 8 7.7892733E+00 2.9936839E-01 9 4.0974803E+00 3.0837094E-01 10 2.1586151E+00 2.0363404E-01 11 1.1645349E+00 6.9153895E-02 12 6.9059818E-01 1.7372191E-02 13 3.0892267E-01 2.1188298E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 9.7395823E+07 -1.1826764E-05 3.8495776E-06 -1.5639922E-06 5.2892196E-07 -1.1193160E-07 2 2.6167611E+07 -4.1505819E-05 1.3511287E-05 -5.4898272E-06 1.8562031E-06 -3.9282629E-07 3 9.1636803E+06 -7.9786399E-05 2.5971218E-05 -1.0551237E-05 3.5685633E-06 -7.5517846E-07 4 3.6386586E+06 -1.4488761E-04 4.7173267E-05 -1.9168563E-05 6.4804063E-06 -1.3714688E-06 5 1.6016719E+06 -2.4128604E-04 7.8552205E-05 -3.1912059E-05 1.0794579E-05 -2.2842991E-06 6 7.3504654E+05 -4.1930999E-04 1.3657067E-04 -5.5499240E-05 1.8761340E-05 -3.9705795E-06 7 3.4137578E+05 -7.2908359E-04 2.3749242E-04 -9.6488664E-05 3.2639185E-05 -6.9069471E-06 8 1.5912457E+05 -1.2640027E-03 4.1212481E-04 -1.6750069E-04 5.6625310E-05 -1.1983967E-05 9 7.4945711E+04 -2.1450606E-03 7.0014514E-04 -2.8453371E-04 9.6252000E-05 -2.0368524E-05 10 3.5870801E+04 -3.5621410E-03 1.1659110E-03 -4.7410870E-04 1.6028950E-04 -3.3923411E-05 11 1.7527964E+04 -5.7590228E-03 1.8935793E-03 -7.7028336E-04 2.6062009E-04 -5.5152266E-05 12 8.7567570E+03 -9.0600719E-03 3.0069943E-03 -1.2250760E-03 4.1428607E-04 -8.7682381E-05 13 4.4664828E+03 -1.3800042E-02 4.6568076E-03 -1.9008943E-03 6.4355735E-04 -1.3619635E-04 14 2.3203600E+03 -2.0070085E-02 6.9883466E-03 -2.8656532E-03 9.7001887E-04 -2.0532763E-04 15 1.2256327E+03 -2.7116057E-02 9.9802208E-03 -4.1220244E-03 1.3983490E-03 -2.9599043E-04 16 6.5759313E+02 -3.2491032E-02 1.3211049E-02 -5.5348380E-03 1.8797285E-03 -3.9805133E-04 17 3.5803560E+02 -3.1925354E-02 1.5369002E-02 -6.5946503E-03 2.2517939E-03 -4.7694421E-04 18 1.9731782E+02 -2.2501066E-02 1.3985015E-02 -6.2526421E-03 2.1446934E-03 -4.5473535E-04 19 1.0937301E+02 -9.1765645E-03 6.2324856E-03 -2.9201493E-03 1.0157639E-03 -2.1540387E-04 20 5.9761401E+01 -1.4575063E-03 -6.9026367E-03 3.8399565E-03 -1.3700729E-03 2.9133911E-04 21 3.3519985E+01 -3.4665083E-05 -1.5939698E-02 1.1172271E-02 -4.1385631E-03 8.8518370E-04 22 1.8922508E+01 -1.6302570E-05 -1.1691316E-02 1.1250751E-02 -4.4019619E-03 9.4576590E-04 23 1.0624750E+01 5.4230899E-06 -3.2998969E-03 2.0249774E-03 -7.1796907E-04 1.5392203E-04 24 5.7875351E+00 -1.4216148E-06 -2.7884967E-04 -6.6343413E-03 3.1169743E-03 -6.8344592E-04 25 3.2256873E+00 1.2092430E-06 -1.9551626E-05 -6.8091841E-03 4.8401256E-03 -1.1271254E-03 26 1.7924514E+00 -4.4574756E-07 -1.8065249E-06 -2.1149007E-03 2.4936398E-03 -6.0304516E-04 27 9.2500208E-01 1.8711394E-07 6.0737340E-08 -1.4897118E-04 -1.5559110E-03 4.5623930E-04 28 4.8880638E-01 -1.0128268E-07 3.3222013E-07 -1.4254237E-06 -2.6787990E-03 7.6633324E-04 29 2.5927578E-01 4.5334879E-08 -2.7427527E-08 -3.0198420E-06 -1.2858137E-03 6.1719537E-04 30 1.3823925E-01 -1.9669412E-08 3.6688918E-08 3.3420892E-07 -1.7393846E-04 3.5648847E-04 31 5.8407366E-02 1.0256171E-08 -1.6430794E-08 -2.2492880E-07 -3.2556815E-06 -1.7653828E-04 32 3.6856138E-02 -7.2061875E-09 1.1504893E-08 1.4888802E-07 6.7536038E-07 -5.1756143E-04 33 2.0873043E-02 2.2724570E-09 -3.6921560E-09 -4.0379641E-08 -3.9646818E-07 -4.6795463E-04 34 1.1140476E-02 -3.7614459E-10 5.7885045E-10 6.6999756E-09 -4.1151415E-10 -9.0603096E-05 2p- 3p- 4p- 5p- 1 4.1845900E+06 -2.2020945E-06 9.0978393E-07 -2.7226154E-07 4.1520121E-08 2 6.2357621E+05 -8.7325342E-06 3.6127349E-06 -1.0805585E-06 1.6486504E-07 3 1.3347494E+05 -2.9824422E-05 1.2335033E-05 -3.6926285E-06 5.6306713E-07 4 3.5567926E+04 -9.5368130E-05 3.9522495E-05 -1.1823074E-05 1.8040015E-06 5 1.1262330E+04 -2.8072669E-04 1.1635427E-04 -3.4842565E-05 5.3130277E-06 6 4.1003029E+03 -7.5446783E-04 3.1377494E-04 -9.3912711E-05 1.4329884E-05 7 1.6637068E+03 -1.8466744E-03 7.7075020E-04 -2.3102923E-04 3.5231223E-05 8 7.3293002E+02 -4.0838536E-03 1.7227261E-03 -5.1663888E-04 7.8843822E-05 9 3.4384899E+02 -8.0227328E-03 3.4444126E-03 -1.0366442E-03 1.5812193E-04 10 1.6947182E+02 -1.3488799E-02 5.9907729E-03 -1.8096530E-03 2.7632360E-04 11 8.6647092E+01 -1.8217649E-02 8.4380431E-03 -2.5685897E-03 3.9201078E-04 12 4.5474924E+01 -1.8091673E-02 8.8599900E-03 -2.7176908E-03 4.1559695E-04 13 2.4325536E+01 -1.1006861E-02 4.5741833E-03 -1.3553846E-03 2.0588727E-04 14 1.3076262E+01 -3.1737326E-03 -3.3115829E-03 1.3731927E-03 -2.1270975E-04 15 7.0282234E+00 -3.0342497E-04 -8.0654436E-03 3.0918799E-03 -4.8065953E-04 16 3.7918138E+00 -4.0833186E-06 -6.7133331E-03 2.9857306E-03 -4.6695569E-04 17 2.0444587E+00 1.2497087E-05 -2.4250771E-03 8.3081614E-04 -1.2693932E-04 18 1.0598989E+00 7.9626589E-06 -2.8151418E-04 -1.8888559E-03 3.3643337E-04 19 5.4206306E-01 5.9466792E-06 -7.3121472E-06 -2.6259561E-03 4.5124099E-04 20 2.7516694E-01 2.8787208E-06 -2.2448849E-06 -1.5952293E-03 3.5229154E-04 21 1.3834428E-01 2.5182227E-06 1.4211733E-07 -4.0373195E-04 1.6410934E-04 22 5.4050056E-02 1.1471952E-06 -1.8486723E-07 -2.0682049E-05 -2.6298789E-04 23 2.8298189E-02 7.5715332E-07 2.9979624E-09 2.9559614E-06 -5.5837394E-04 24 1.5147960E-02 -8.7205352E-08 -1.5976137E-08 -1.2434465E-06 -4.4045412E-04 25 7.8578884E-03 6.4264758E-07 -4.6489221E-08 2.2247757E-07 -9.2842690E-05 2p+ 3p+ 4p+ 5p+ 1 4.1845900E+06 -2.6187720E-07 1.0817642E-07 -3.2284988E-08 4.9918445E-09 2 6.2357621E+05 -2.1164943E-06 8.7834876E-07 -2.6122155E-07 4.0445319E-08 3 1.3347494E+05 -1.2099568E-05 5.0058767E-06 -1.4923969E-06 2.3085010E-07 4 3.5567926E+04 -5.3900292E-05 2.2356603E-05 -6.6540530E-06 1.0299688E-06 5 1.1262330E+04 -1.9469467E-04 8.0683821E-05 -2.4048293E-05 3.7205166E-06 6 4.1003029E+03 -5.9313189E-04 2.4665282E-04 -7.3456919E-05 1.1369618E-05 7 1.6637068E+03 -1.5704521E-03 6.5516581E-04 -1.9543365E-04 3.0238692E-05 8 7.3293002E+02 -3.6558016E-03 1.5413270E-03 -4.5994597E-04 7.1197914E-05 9 3.4384899E+02 -7.4434264E-03 3.1928760E-03 -9.5617519E-04 1.4798295E-04 10 1.6947182E+02 -1.2873887E-02 5.7104065E-03 -1.7162193E-03 2.6579570E-04 11 8.6647092E+01 -1.7837794E-02 8.2501475E-03 -2.4984599E-03 3.8691913E-04 12 4.5474924E+01 -1.8212082E-02 8.9290455E-03 -2.7255655E-03 4.2264038E-04 13 2.4325536E+01 -1.1490694E-02 4.9878863E-03 -1.4860456E-03 2.2954679E-04 14 1.3076262E+01 -3.5090210E-03 -2.7998714E-03 1.1795693E-03 -1.8582069E-04 15 7.0282234E+00 -3.9235695E-04 -7.8222844E-03 2.9713329E-03 -4.6772220E-04 16 3.7918138E+00 -2.8182773E-05 -6.8182478E-03 3.0007872E-03 -4.7648322E-04 17 2.0444587E+00 -1.7044017E-06 -2.5948577E-03 9.7766598E-04 -1.5223191E-04 18 1.0598989E+00 -8.4667348E-07 -3.2429498E-04 -1.7406475E-03 3.1228687E-04 19 5.4206306E-01 3.4564791E-07 -8.2519131E-06 -2.5848478E-03 4.5019135E-04 20 2.7516694E-01 -1.2468429E-07 -2.4281426E-06 -1.6421536E-03 3.5843778E-04 21 1.3834428E-01 4.5047727E-08 4.3954502E-07 -4.4884726E-04 1.8616549E-04 22 5.4050056E-02 -1.6225238E-08 -1.2579249E-07 -2.6231117E-05 -2.3942454E-04 23 2.8298189E-02 9.3060832E-09 8.3662792E-08 4.0187817E-06 -5.5525800E-04 24 1.5147960E-02 -3.4698254E-09 -3.0784620E-08 -1.6543169E-06 -4.4766897E-04 25 7.8578884E-03 6.2117476E-10 6.2225092E-09 2.4729394E-07 -9.8451224E-05 3d- 1 2.6137796E+03 -2.1117980E-05 2 7.3707653E+02 -1.2105466E-04 3 2.7732245E+02 -4.7058603E-04 4 1.2077775E+02 -1.3971911E-03 5 5.7298253E+01 -3.1872822E-03 6 2.8633722E+01 -5.7633141E-03 7 1.4835757E+01 -7.9614040E-03 8 7.7892733E+00 -8.0876073E-03 9 4.0974803E+00 -5.9976794E-03 10 2.1586151E+00 -2.8453814E-03 11 1.1645349E+00 -7.0064804E-04 12 6.9059818E-01 -1.3376975E-04 13 3.0892267E-01 -1.0395843E-05 3d+ 1 2.6137796E+03 -1.8537595E-05 2 7.3707653E+02 -1.1249060E-04 3 2.7732245E+02 -4.4929396E-04 4 1.2077775E+02 -1.3552367E-03 5 5.7298253E+01 -3.1240368E-03 6 2.8633722E+01 -5.6860713E-03 7 1.4835757E+01 -7.8940848E-03 8 7.7892733E+00 -8.0635748E-03 9 4.0974803E+00 -6.0255657E-03 10 2.1586151E+00 -2.8883480E-03 11 1.1645349E+00 -7.2047585E-04 12 6.9059818E-01 -1.3937722E-04 13 3.0892267E-01 -1.1369620E-05 ** Sr 88 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 9.5537230E+07 5.6938197E-06 -1.8631813E-06 7.6385170E-07 -2.7156572E-07 7.0284267E-08 2 2.5647052E+07 1.4208412E-05 -4.6551200E-06 1.9087930E-06 -6.7866921E-07 1.7564059E-07 3 8.9578944E+06 2.9897717E-05 -9.8066424E-06 4.0216819E-06 -1.4298148E-06 3.7006629E-07 4 3.5361276E+06 5.7025897E-05 -1.8739481E-05 7.6870706E-06 -2.7334687E-06 7.0739705E-07 5 1.5430005E+06 1.0826520E-04 -3.5636311E-05 1.4620928E-05 -5.1981171E-06 1.3454841E-06 6 7.0361061E+05 2.1298502E-04 -7.0274282E-05 2.8842737E-05 -1.0257976E-05 2.6545303E-06 7 3.2512097E+05 4.4186266E-04 -1.4610631E-04 5.9980057E-05 -2.1325352E-05 5.5202024E-06 8 1.5091691E+05 9.3799294E-04 -3.1108528E-04 1.2776602E-04 -4.5447254E-05 1.1760463E-05 9 7.0956010E+04 2.0121194E-03 -6.6923846E-04 2.7494806E-04 -9.7763360E-05 2.5308026E-05 10 3.3984320E+04 4.3196664E-03 -1.4431105E-03 5.9327799E-04 -2.1107837E-04 5.4619747E-05 11 1.6628561E+04 9.2078386E-03 -3.0941314E-03 1.2729089E-03 -4.5268182E-04 1.1719564E-04 12 8.3138305E+03 1.9298122E-02 -6.5555490E-03 2.7011161E-03 -9.6144153E-04 2.4878390E-04 13 4.2435150E+03 3.9279860E-02 -1.3588356E-02 5.6120275E-03 -1.9969225E-03 5.1706695E-04 14 2.2065299E+03 7.6317175E-02 -2.7323753E-02 1.1338922E-02 -4.0411899E-03 1.0457768E-03 15 1.1654894E+03 1.3739165E-01 -5.2250592E-02 2.1860831E-02 -7.7945806E-03 2.0190304E-03 16 6.2414863E+02 2.1692092E-01 -9.2058631E-02 3.9119519E-02 -1.4000068E-02 3.6242233E-03 17 3.3868217E+02 2.7360012E-01 -1.3956858E-01 6.0930018E-02 -2.1873041E-02 5.6725071E-03 18 1.8596379E+02 2.3648018E-01 -1.5712610E-01 7.1653904E-02 -2.5973162E-02 6.7294060E-03 19 1.0283737E+02 1.1060093E-01 -6.0868356E-02 2.8741166E-02 -1.0413641E-02 2.7195624E-03 20 5.5966472E+01 1.8382134E-02 2.1464033E-01 -1.2566351E-01 4.7243275E-02 -1.2350709E-02 21 3.1234046E+01 4.8526834E-04 4.7666264E-01 -3.6409048E-01 1.4482417E-01 -3.7959149E-02 22 1.7481862E+01 2.7695954E-04 3.7371736E-01 -3.8374021E-01 1.5847853E-01 -4.1915980E-02 23 9.6517292E+00 -1.3820977E-04 1.0455285E-01 3.8553868E-02 -2.0987982E-02 5.7811572E-03 24 5.2782166E+00 1.3118902E-05 7.5400748E-03 5.6513681E-01 -3.0985047E-01 8.4732402E-02 25 2.9227332E+00 -4.1118000E-05 1.7795783E-03 5.3589982E-01 -4.8750165E-01 1.4555794E-01 26 1.5902455E+00 1.9194778E-05 -3.2579381E-04 1.4125764E-01 -1.5152524E-01 4.0153199E-02 27 8.6720971E-01 -9.1407208E-06 1.4646116E-04 6.3288438E-03 4.4775166E-01 -1.5263170E-01 28 4.5993325E-01 6.7191957E-06 -1.4984221E-04 2.1854902E-03 6.4297774E-01 -2.8551284E-01 29 2.4066349E-01 -2.3860500E-06 4.1150891E-05 -9.6996243E-05 2.5283039E-01 -2.5924557E-01 30 9.1169794E-02 1.3933525E-06 -2.6792951E-05 1.8489695E-04 1.2164731E-02 1.6566498E-01 31 5.0701096E-02 -1.1248951E-06 2.1846290E-05 -1.5129226E-04 -3.2365209E-03 5.4235470E-01 32 2.6309023E-02 4.8222520E-07 -9.0211864E-06 5.2292269E-05 9.4150956E-04 4.4242669E-01 33 1.3595143E-02 -1.2583463E-07 2.4450633E-06 -1.6579397E-05 -1.9196446E-04 7.1516541E-02 2p- 3p- 4p- 5p- 1 4.8658834E+06 1.1813624E-05 -4.9366272E-06 1.5868286E-06 -3.5325953E-07 2 7.3025922E+05 3.7479920E-05 -1.5663511E-05 5.0348622E-06 -1.1208665E-06 3 1.5669816E+05 1.0405363E-04 -4.3492167E-05 1.3981031E-05 -3.1124415E-06 4 4.1640652E+04 2.7202287E-04 -1.1379321E-04 3.6580457E-05 -8.1438114E-06 5 1.3080663E+04 7.2810869E-04 -3.0491406E-04 9.8055953E-05 -2.1829048E-05 6 4.7162802E+03 2.0975096E-03 -8.8132328E-04 2.8345798E-04 -6.3111342E-05 7 1.8977509E+03 6.3588809E-03 -2.6828527E-03 8.6382551E-04 -1.9231563E-04 8 8.3062184E+02 1.8933637E-02 -8.0711885E-03 2.6011836E-03 -5.7927250E-04 9 3.8758449E+02 5.1923677E-02 -2.2511232E-02 7.2779850E-03 -1.6208587E-03 10 1.9010212E+02 1.2315705E-01 -5.5179858E-02 1.7913928E-02 -3.9920477E-03 11 9.6800931E+01 2.3493858E-01 -1.0970735E-01 3.5878192E-02 -7.9978665E-03 12 5.0643862E+01 3.2917635E-01 -1.6255624E-01 5.3629300E-02 -1.1969569E-02 13 2.7048484E+01 2.8524260E-01 -1.2422846E-01 3.9857351E-02 -8.8593287E-03 14 1.4510661E+01 1.1992828E-01 9.6240160E-02 -4.4427271E-02 1.0165334E-02 15 7.7970860E+00 1.7857420E-02 3.6751707E-01 -1.5318080E-01 3.4907310E-02 16 4.2146338E+00 1.9039162E-03 4.2939972E-01 -2.0692160E-01 4.7875846E-02 17 2.2896424E+00 -2.2621908E-05 2.1462788E-01 -8.1653121E-02 1.7883327E-02 18 1.2170646E+00 2.0466479E-04 3.6814441E-02 2.3118690E-01 -6.2350387E-02 19 6.3730521E-01 -1.3409019E-04 1.7110516E-03 4.5409775E-01 -1.2086113E-01 20 3.3463844E-01 8.4677982E-05 3.5333774E-04 3.6579473E-01 -1.3422303E-01 21 1.7485719E-01 -5.3801139E-05 -9.3848606E-05 1.1502422E-01 -4.6846807E-02 22 8.9951650E-02 3.2122646E-05 1.7388135E-05 1.1084830E-02 2.1316803E-01 23 4.5575500E-02 -1.7129967E-05 -2.5685646E-05 2.1241848E-03 4.6527430E-01 24 2.2996140E-02 7.7597326E-06 5.0947154E-06 2.8036399E-04 3.8755592E-01 25 1.1532383E-02 -2.0808723E-06 -2.3930531E-06 9.9533783E-05 8.0906533E-02 2p+ 3p+ 4p+ 5p+ 1 4.8658834E+06 6.4132941E-08 -2.6871296E-08 8.6192693E-09 -1.9300705E-09 2 7.3025922E+05 6.8540417E-07 -2.8796287E-07 9.2274825E-08 -2.0671130E-08 3 1.5669816E+05 5.6986689E-06 -2.3908652E-06 7.6697170E-07 -1.7175215E-07 4 4.1640652E+04 3.9581062E-05 -1.6646026E-05 5.3357575E-06 -1.1952612E-06 5 1.3080663E+04 2.2815368E-04 -9.5900344E-05 3.0767711E-05 -6.8904322E-06 6 4.7162802E+03 1.0934997E-03 -4.6115362E-04 1.4789469E-04 -3.3130105E-05 7 1.8977509E+03 4.4366010E-03 -1.8765400E-03 6.0256636E-04 -1.3495782E-04 8 8.3062184E+02 1.5423723E-02 -6.5890814E-03 2.1172184E-03 -4.7435754E-04 9 3.8758449E+02 4.5980029E-02 -1.9964816E-02 6.4356518E-03 -1.4418876E-03 10 1.9010212E+02 1.1465834E-01 -5.1426413E-02 1.6643104E-02 -3.7312380E-03 11 9.6800931E+01 2.2675852E-01 -1.0597980E-01 3.4549791E-02 -7.7479017E-03 12 5.0643862E+01 3.2822511E-01 -1.6262471E-01 5.3491737E-02 -1.2010862E-02 13 2.7048484E+01 2.9524774E-01 -1.3398561E-01 4.3256840E-02 -9.6820725E-03 14 1.4510661E+01 1.3045778E-01 7.8125569E-02 -3.7145349E-02 8.5623191E-03 15 7.7970860E+00 2.0876843E-02 3.5507069E-01 -1.4685682E-01 3.3647154E-02 16 4.2146338E+00 2.1386102E-03 4.3598124E-01 -2.0830703E-01 4.8414656E-02 17 2.2896424E+00 -1.3744258E-06 2.3006054E-01 -9.6011718E-02 2.1585202E-02 18 1.2170646E+00 2.1216645E-04 4.2579507E-02 2.1213091E-01 -5.7451707E-02 19 6.3730521E-01 -1.4040872E-04 2.0994385E-03 4.4762888E-01 -1.1892641E-01 20 3.3463844E-01 8.8643324E-05 4.2008659E-04 3.7905207E-01 -1.3753123E-01 21 1.7485719E-01 -5.6453316E-05 -1.1818074E-04 1.2809815E-01 -5.7491835E-02 22 8.9951650E-02 3.3779947E-05 2.6698159E-05 1.3557795E-02 1.9869635E-01 23 4.5575500E-02 -1.8007444E-05 -3.2740398E-05 2.4256989E-03 4.6084402E-01 24 2.2996140E-02 8.1658167E-06 7.4550684E-06 3.1904395E-04 4.0098199E-01 25 1.1532383E-02 -2.1882958E-06 -3.1939888E-06 1.1999386E-04 8.9542880E-02 3d- 1 2.9356236E+03 6.0913436E-05 2 8.2351694E+02 4.9248055E-04 3 3.0906695E+02 2.8934989E-03 4 1.3440297E+02 1.2739267E-02 5 6.3753713E+01 4.2191579E-02 6 3.1877144E+01 1.0873556E-01 7 1.6537226E+01 2.1158445E-01 8 8.7033078E+00 3.0094657E-01 9 4.5936564E+00 3.1065611E-01 10 2.4299734E+00 2.0183957E-01 11 1.3360123E+00 6.3237356E-02 12 8.4661778E-01 1.8537857E-02 13 3.8674894E-01 2.2336121E-03 3d+ 1 2.9356236E+03 3.6864819E-05 2 8.2351694E+02 4.0949120E-04 3 3.0906695E+02 2.6451884E-03 4 1.3440297E+02 1.2133558E-02 5 6.3753713E+01 4.1007925E-02 6 3.1877144E+01 1.0682362E-01 7 1.6537226E+01 2.0929077E-01 8 8.7033078E+00 2.9967319E-01 9 4.5936564E+00 3.1190995E-01 10 2.4299734E+00 2.0486205E-01 11 1.3360123E+00 6.4968373E-02 12 8.4661778E-01 1.9273354E-02 13 3.8674894E-01 2.3584476E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 9.5537230E+07 -1.2987159E-05 4.2451956E-06 -1.7401400E-06 6.1859277E-07 -1.6010908E-07 2 2.5647052E+07 -4.5604511E-05 1.4909093E-05 -6.1116749E-06 2.1730677E-06 -5.6235246E-07 3 8.9578944E+06 -8.8053457E-05 2.8783456E-05 -1.1798481E-05 4.1938760E-06 -1.0855579E-06 4 3.5361276E+06 -1.6120563E-04 5.2712755E-05 -2.1609536E-05 7.6844594E-06 -1.9884051E-06 5 1.5430005E+06 -2.7032901E-04 8.8379319E-05 -3.6227059E-05 1.2875614E-05 -3.3331297E-06 6 7.0361061E+05 -4.6984283E-04 1.5369812E-04 -6.3012764E-05 2.2409834E-05 -5.7982750E-06 7 3.2512097E+05 -8.1897815E-04 2.6791803E-04 -1.0982962E-04 3.9034810E-05 -1.0105180E-05 8 1.5091691E+05 -1.4194192E-03 4.6487647E-04 -1.9061867E-04 6.7792572E-05 -1.7540735E-05 9 7.0956010E+04 -2.4002015E-03 7.8695910E-04 -3.2270178E-04 1.1469860E-04 -2.9692788E-05 10 3.3984320E+04 -3.9684406E-03 1.3052986E-03 -5.3553758E-04 1.9048245E-04 -4.9285660E-05 11 1.6628561E+04 -6.3981164E-03 2.1148853E-03 -8.6818150E-04 3.0862556E-04 -7.9900084E-05 12 8.3138305E+03 -1.0034306E-02 3.3518255E-03 -1.3780702E-03 4.9035350E-04 -1.2687498E-04 13 4.2435150E+03 -1.5187947E-02 5.1666109E-03 -2.1291998E-03 7.5734012E-04 -1.9609479E-04 14 2.2065299E+03 -2.1883024E-02 7.7075982E-03 -3.1918794E-03 1.1372148E-03 -2.9427020E-04 15 1.1654894E+03 -2.9184012E-02 1.0926244E-02 -4.5623969E-03 1.6261963E-03 -4.2122092E-04 16 6.2414863E+02 -3.4153712E-02 1.4280936E-02 -6.0576878E-03 2.1673020E-03 -5.6102812E-04 17 3.3868217E+02 -3.1997863E-02 1.6099486E-02 -7.0174715E-03 2.5185250E-03 -6.5313074E-04 18 1.8596379E+02 -2.0597021E-02 1.3522045E-02 -6.1599294E-03 2.2324789E-03 -5.7840200E-04 19 1.0283737E+02 -7.1827572E-03 3.9449536E-03 -1.8664757E-03 6.7654691E-04 -1.7667459E-04 20 5.5966472E+01 -8.8175453E-04 -1.0111667E-02 5.9051205E-03 -2.2191053E-03 5.8011479E-04 21 3.1234046E+01 -1.7128752E-05 -1.6843905E-02 1.2841973E-02 -5.1068208E-03 1.3384783E-03 22 1.7481862E+01 -7.4617938E-06 -9.8906831E-03 1.0141857E-02 -4.1880652E-03 1.1076910E-03 23 9.6517292E+00 2.7911414E-06 -2.0567892E-03 -7.5226386E-04 4.0938301E-04 -1.1277127E-04 24 5.2782166E+00 -2.2707433E-07 -1.0957482E-04 -8.2050001E-03 4.4971666E-03 -1.2297501E-03 25 2.9227332E+00 4.6849504E-07 -1.9304527E-05 -5.7914410E-03 5.2668911E-03 -1.5725472E-03 26 1.5902455E+00 -1.6746865E-07 2.6365561E-06 -1.1261100E-03 1.2078645E-03 -3.2011123E-04 27 8.6720971E-01 6.1950840E-08 -8.8448892E-07 -3.7259942E-05 -2.6350381E-03 8.9821463E-04 28 4.5993325E-01 -3.3094292E-08 6.5431442E-07 -9.3672889E-06 -2.7558108E-03 1.2236684E-03 29 2.4066349E-01 9.2680476E-09 -1.3282963E-07 3.0021682E-07 -7.8388058E-04 8.0373953E-04 30 9.1169794E-02 -3.6449882E-09 5.3906254E-08 -3.5250484E-07 -2.3211970E-05 -3.1611641E-04 31 5.0701096E-02 2.3932423E-09 -3.3324092E-08 2.1500581E-07 4.6044545E-06 -7.7177133E-04 32 2.6309023E-02 -8.6697420E-10 1.0299990E-08 -5.3457085E-08 -9.6452424E-07 -4.5351383E-04 33 1.3595143E-02 1.9444834E-10 -2.0891937E-09 1.2174597E-08 1.4128800E-07 -5.2698279E-05 2p- 3p- 4p- 5p- 1 4.8658834E+06 -2.2154919E-06 9.2592205E-07 -2.9769401E-07 6.6269353E-08 2 7.3025922E+05 -8.6426749E-06 3.6170224E-06 -1.1625636E-06 2.5883414E-07 3 1.5669816E+05 -2.8975889E-05 1.2122902E-05 -3.8987822E-06 8.6788637E-07 4 4.1640652E+04 -9.1607517E-05 3.8406228E-05 -1.2346833E-05 2.7490092E-06 5 1.3080663E+04 -2.6926056E-04 1.1289632E-04 -3.6319629E-05 8.0851272E-06 6 4.7162802E+03 -7.2549449E-04 3.0521238E-04 -9.8169974E-05 2.1858381E-05 7 1.8977509E+03 -1.7839956E-03 7.5299440E-04 -2.4248085E-04 5.3983480E-05 8 8.3062184E+02 -3.9723599E-03 1.6938946E-03 -5.4591295E-04 1.2157405E-04 9 3.8758449E+02 -7.8899720E-03 3.4210957E-03 -1.1060955E-03 2.4633459E-04 10 1.9010212E+02 -1.3476786E-02 6.0399819E-03 -1.9609112E-03 4.3698392E-04 11 9.6800931E+01 -1.8592007E-02 8.6864012E-03 -2.8409777E-03 6.3330580E-04 12 5.0643862E+01 -1.8957389E-02 9.3711378E-03 -3.0920558E-03 6.9012753E-04 13 2.7048484E+01 -1.2019212E-02 5.2469050E-03 -1.6841906E-03 3.7436969E-04 14 1.4510661E+01 -3.6715269E-03 -2.9960872E-03 1.3809967E-03 -3.1595433E-04 15 7.7970860E+00 -3.6907964E-04 -8.3751398E-03 3.4895558E-03 -7.9519026E-04 16 4.2146338E+00 -8.0204601E-06 -7.1949753E-03 3.4662688E-03 -8.0198250E-04 17 2.2896424E+00 1.5635397E-05 -2.6514964E-03 1.0090647E-03 -2.2102201E-04 18 1.2170646E+00 8.0079242E-06 -3.3219331E-04 -2.0800068E-03 5.6099010E-04 19 6.3730521E-01 7.1772087E-06 -1.1647826E-05 -2.9571337E-03 7.8707178E-04 20 3.3463844E-01 3.1333358E-06 -1.9387468E-06 -1.7261769E-03 6.3342124E-04 21 1.7485719E-01 2.8888932E-06 1.0509090E-07 -3.9221819E-04 1.5978830E-04 22 8.9951650E-02 9.4026994E-07 -1.2029082E-07 -2.7046638E-05 -5.2162175E-04 23 4.5575500E-02 1.5118709E-06 -7.2326931E-08 -3.5844149E-06 -8.1040829E-04 24 2.2996140E-02 -1.4035200E-07 4.4389016E-09 -3.5727958E-07 -4.7949216E-04 25 1.1532383E-02 9.0160054E-07 -6.8465147E-08 -1.7416070E-08 -7.0896459E-05 2p+ 3p+ 4p+ 5p+ 1 4.8658834E+06 -2.3997003E-07 1.0030144E-07 -3.2200226E-08 7.2079348E-09 2 7.3025922E+05 -1.9234148E-06 8.0799523E-07 -2.5874428E-07 5.7972866E-08 3 1.5669816E+05 -1.0989894E-05 4.6012099E-06 -1.4760211E-06 3.3049887E-07 4 4.1640652E+04 -4.9315569E-05 2.0702807E-05 -6.6335057E-06 1.4859878E-06 5 1.3080663E+04 -1.8071673E-04 7.5786659E-05 -2.4308066E-05 5.4435414E-06 6 4.7162802E+03 -5.5800266E-04 2.3480389E-04 -7.5276284E-05 1.6862422E-05 7 1.8977509E+03 -1.4950710E-03 6.3095085E-04 -2.0253916E-04 4.5361536E-05 8 8.3062184E+02 -3.5204314E-03 1.5008013E-03 -4.8208977E-04 1.0800844E-04 9 3.8758449E+02 -7.2694741E-03 3.1501938E-03 -1.0151803E-03 2.2744199E-04 10 1.9010212E+02 -1.2799882E-02 5.7308004E-03 -1.8541831E-03 4.1568289E-04 11 9.6800931E+01 -1.8146176E-02 8.4679063E-03 -2.7599888E-03 6.1892496E-04 12 5.0643862E+01 -1.9047073E-02 9.4249640E-03 -3.0996106E-03 6.9596720E-04 13 2.7048484E+01 -1.2539759E-02 5.6867578E-03 -1.8360342E-03 4.1095857E-04 14 1.4510661E+01 -4.0605503E-03 -2.4226695E-03 1.1519252E-03 -2.6552714E-04 15 7.7970860E+00 -4.7644179E-04 -8.0870933E-03 3.3441502E-03 -7.6618367E-04 16 4.2146338E+00 -3.5817665E-05 -7.3030520E-03 3.4886367E-03 -8.1081596E-04 17 2.2896424E+00 -8.4854841E-09 -2.8408201E-03 1.1854991E-03 -2.6652967E-04 18 1.2170646E+00 -1.8938594E-06 -3.8332969E-04 -1.9091869E-03 5.1705860E-04 19 6.3730521E-01 9.0406301E-07 -1.3682597E-05 -2.9154750E-03 7.7457230E-04 20 3.3463844E-01 -4.1137295E-07 -1.9793052E-06 -1.7890172E-03 6.4909318E-04 21 1.7485719E-01 1.8815229E-07 4.0104991E-07 -4.3703277E-04 1.9614360E-04 22 8.9951650E-02 -8.0002095E-08 -6.4055517E-08 -3.3176626E-05 -4.8619684E-04 23 4.5575500E-02 2.9888161E-08 5.6332856E-08 -4.2246455E-06 -8.0267514E-04 24 2.2996140E-02 -9.4048615E-09 -8.8985240E-09 -3.9490139E-07 -4.9610455E-04 25 1.1532383E-02 1.7096029E-09 2.7023990E-09 -1.0508233E-07 -7.8453440E-05 3d- 1 2.9356236E+03 -2.0566196E-05 2 8.2351694E+02 -1.1861574E-04 3 3.0906695E+02 -4.6387719E-04 4 1.3440297E+02 -1.3913199E-03 5 6.3753713E+01 -3.2158150E-03 6 3.1877144E+01 -5.8948916E-03 7 1.6537226E+01 -8.2836522E-03 8 8.7033078E+00 -8.5587321E-03 9 4.5936564E+00 -6.4219701E-03 10 2.4299734E+00 -3.0352936E-03 11 1.3360123E+00 -7.0440515E-04 12 8.4661778E-01 -1.6439174E-04 13 3.8674894E-01 -1.2856790E-05 3d+ 1 2.9356236E+03 -1.7861880E-05 2 8.2351694E+02 -1.0957619E-04 3 3.0906695E+02 -4.4130021E-04 4 1.3440297E+02 -1.3463795E-03 5 6.3753713E+01 -3.1473518E-03 6 3.1877144E+01 -5.8107932E-03 7 1.6537226E+01 -8.2096914E-03 8 8.7033078E+00 -8.5319212E-03 9 4.5936564E+00 -6.4531539E-03 10 2.4299734E+00 -3.0830384E-03 11 1.3360123E+00 -7.2500474E-04 12 8.4661778E-01 -1.7121232E-04 13 3.8674894E-01 -1.4160333E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Rb 85 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 9.7395823E+07 5.0601265E-06 -1.6487511E-06 6.6995412E-07 -2.2654578E-07 4.7935144E-08 2 2.6167611E+07 1.2623139E-05 -4.1178365E-06 1.6735321E-06 -5.6589237E-07 1.1973917E-07 3 9.1636803E+06 2.6494843E-05 -8.6525199E-06 3.5168617E-06 -1.1893343E-06 2.5165282E-07 4 3.6386586E+06 5.0102361E-05 -1.6390457E-05 6.6638816E-06 -2.2533373E-06 4.7679916E-07 5 1.6016719E+06 9.4536634E-05 -3.0975640E-05 1.2595253E-05 -4.2601191E-06 9.0139987E-07 6 7.3504654E+05 1.8576096E-04 -6.1000458E-05 2.4814018E-05 -8.3906600E-06 1.7754744E-06 7 3.4137578E+05 3.8428834E-04 -1.2645421E-04 5.1446052E-05 -1.7403251E-05 3.6823635E-06 8 1.5912457E+05 8.1519720E-04 -2.6897926E-04 1.0948633E-04 -3.7024158E-05 7.8344933E-06 9 7.4945711E+04 1.7542107E-03 -5.8039596E-04 2.3628994E-04 -7.9944842E-05 1.6915685E-05 10 3.5870801E+04 3.7833473E-03 -1.2567480E-03 5.1201137E-04 -1.7315919E-04 3.6642171E-05 11 1.7527964E+04 8.0912609E-03 -2.7023221E-03 1.1015037E-03 -3.7277289E-04 7.8876760E-05 12 8.7567570E+03 1.7015464E-02 -5.7384004E-03 2.3426486E-03 -7.9246938E-04 1.6770205E-04 13 4.4664828E+03 3.4860488E-02 -1.1953281E-02 4.8893063E-03 -1.6557238E-03 3.5035984E-04 14 2.3203600E+03 6.8386629E-02 -2.4186898E-02 9.9376384E-03 -3.3648442E-03 7.1215803E-04 15 1.2256327E+03 1.2470323E-01 -4.6590514E-02 1.9278707E-02 -6.5416413E-03 1.3845060E-03 16 6.5759313E+02 2.0137318E-01 -8.3050853E-02 3.4854115E-02 -1.1839855E-02 2.5068768E-03 17 3.5803560E+02 2.6589684E-01 -1.2971347E-01 5.5742392E-02 -1.9037247E-02 4.0316792E-03 18 1.9731782E+02 2.5111945E-01 -1.5793334E-01 7.0690219E-02 -2.4250265E-02 5.1410040E-03 19 1.0937301E+02 1.3716052E-01 -9.3785307E-02 4.3926512E-02 -1.5278799E-02 3.2395065E-03 20 5.9761401E+01 2.9428758E-02 1.4209559E-01 -7.9261613E-02 2.8289985E-02 -6.0151047E-03 21 3.3519985E+01 9.4212649E-04 4.3565609E-01 -3.0591636E-01 1.1334628E-01 -2.4240006E-02 22 1.8922508E+01 5.8411349E-04 4.2469994E-01 -4.0929578E-01 1.6015582E-01 -3.4404721E-02 23 1.0624750E+01 -2.5758820E-04 1.5989106E-01 -9.8055361E-02 3.4726534E-02 -7.4426810E-03 24 5.7875351E+00 8.9961168E-05 1.8309165E-02 4.3647138E-01 -2.0510414E-01 4.4966006E-02 25 3.2256873E+00 -1.0356322E-04 1.7191843E-03 5.9981914E-01 -4.2647038E-01 9.9301743E-02 26 1.7924514E+00 5.0563901E-05 2.1554308E-04 2.4985829E-01 -2.9468930E-01 7.1250665E-02 27 9.2500208E-01 -2.9246330E-05 -1.1499459E-05 2.4489635E-02 2.5602257E-01 -7.5071586E-02 28 4.8880638E-01 2.1613656E-05 -7.3725073E-05 3.2176680E-04 6.0626368E-01 -1.7339757E-01 29 2.5927578E-01 -1.3011504E-05 7.2813264E-06 9.3873966E-04 3.9957976E-01 -1.9173088E-01 30 1.3823925E-01 7.5827607E-06 -1.4678195E-05 -1.4234805E-04 7.4007691E-02 -1.5175787E-01 31 5.8407366E-02 -5.8157963E-06 9.6551696E-06 1.4765587E-04 2.1288197E-03 1.1545538E-01 32 3.6856138E-02 4.9705690E-06 -8.2788401E-06 -1.2317827E-04 -5.5724395E-04 4.2657485E-01 33 2.0873043E-02 -1.9641824E-06 3.3831186E-06 4.4504200E-05 4.3448125E-04 5.1258216E-01 34 1.1140476E-02 4.0322119E-07 -6.6315284E-07 -1.0136066E-05 4.9885713E-07 1.3589822E-01 2p 3p 4p 5p 1 4.1845900E+06 3.5233794E-06 -1.4559667E-06 4.3418659E-07 -6.6848948E-08 2 6.2357621E+05 1.1832467E-05 -4.8909144E-06 1.4584675E-06 -2.2455937E-07 3 1.3347494E+05 3.6678908E-05 -1.5165963E-05 4.5236257E-06 -6.9644000E-07 4 3.5567926E+04 1.1775444E-04 -4.8770304E-05 1.4544211E-05 -2.2396055E-06 5 1.1262330E+04 4.1717967E-04 -1.7297925E-04 5.1627912E-05 -7.9478214E-06 6 4.1003029E+03 1.5517321E-03 -6.4578808E-04 1.9268073E-04 -2.9673740E-05 7 1.6637068E+03 5.5617363E-03 -2.3234392E-03 6.9425631E-04 -1.0687972E-04 8 7.3293002E+02 1.8119857E-02 -7.6500857E-03 2.2870150E-03 -3.5226600E-04 9 3.4384899E+02 5.1797430E-02 -2.2251875E-02 6.6756820E-03 -1.0279514E-03 10 1.6947182E+02 1.2471295E-01 -5.5398176E-02 1.6679674E-02 -2.5704827E-03 11 8.6647092E+01 2.3800866E-01 -1.1022325E-01 3.3439795E-02 -5.1522979E-03 12 4.5474924E+01 3.3126752E-01 -1.6244775E-01 4.9669488E-02 -7.6645968E-03 13 2.4325536E+01 2.8205655E-01 -1.2076626E-01 3.5919493E-02 -5.5166182E-03 14 1.3076262E+01 1.1558237E-01 1.0068168E-01 -4.2178808E-02 6.6055180E-03 15 7.0282234E+00 1.7241552E-02 3.6547549E-01 -1.3927221E-01 2.1827118E-02 16 3.7918138E+00 1.7092416E-03 4.2703498E-01 -1.8864811E-01 2.9797736E-02 17 2.0444587E+00 1.3607433E-04 2.1751851E-01 -7.9699769E-02 1.2332621E-02 18 1.0598989E+00 1.0104482E-04 3.6825024E-02 2.1312937E-01 -3.8136010E-02 19 5.4206306E-01 -5.7842790E-05 1.2914450E-03 4.3273014E-01 -7.5009046E-02 20 2.7516694E-01 2.9710336E-05 5.3378094E-04 3.8020631E-01 -8.3278924E-02 21 1.3834428E-01 -1.5315820E-05 -1.3341651E-04 1.4290948E-01 -5.8973793E-02 22 5.4050056E-02 9.0708128E-06 6.0354006E-05 1.2810014E-02 1.3031022E-01 23 2.8298189E-02 -7.4350670E-06 -5.5812561E-05 -2.6371871E-03 4.0535595E-01 24 1.5147960E-02 3.9804371E-06 2.8019664E-05 1.4986713E-03 4.4348759E-01 25 7.8578884E-03 -1.0862407E-06 -7.8934633E-06 -3.0725297E-04 1.3354876E-01 3d 1 2.6137796E+03 4.9550551E-05 2 7.3707653E+02 4.7497560E-04 3 2.7732245E+02 2.9348058E-03 4 1.2077775E+02 1.3107564E-02 5 5.7298253E+01 4.3373187E-02 6 2.8633722E+01 1.1100461E-01 7 1.4835757E+01 2.1333290E-01 8 7.7892733E+00 2.9985335E-01 9 4.0974803E+00 3.0789822E-01 10 2.1586151E+00 2.0247081E-01 11 1.1645349E+00 6.8419592E-02 12 6.9059818E-01 1.7102528E-02 13 3.0892267E-01 2.0750154E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 9.7395823E+07 1.8962834E-07 -6.1723837E-08 2.5076745E-08 -8.4802297E-09 1.7943178E-09 2 2.6167611E+07 1.2839095E-06 -4.1795035E-07 1.6981792E-07 -5.7415563E-08 1.2148850E-08 3 9.1636803E+06 4.1706271E-06 -1.3575860E-06 5.5153757E-07 -1.8652826E-07 3.9466763E-08 4 3.6386586E+06 1.2018992E-05 -3.9132295E-06 1.5901054E-06 -5.3754860E-07 1.1374488E-07 5 1.6016719E+06 3.0168443E-05 -9.8215854E-06 3.9900158E-06 -1.3496002E-06 2.8555067E-07 6 7.3504654E+05 7.7390072E-05 -2.5206355E-05 1.0243224E-05 -3.4625224E-06 7.3267768E-07 7 3.4137578E+05 1.9745514E-04 -6.4319611E-05 2.6131631E-05 -8.8391229E-06 1.8701946E-06 8 1.5912457E+05 5.0140291E-04 -1.6348209E-04 6.6443892E-05 -2.2460952E-05 4.7527888E-06 9 7.4945711E+04 1.2398629E-03 -4.0469210E-04 1.6446253E-04 -5.5631738E-05 1.1770725E-05 10 3.5870801E+04 2.9761039E-03 -9.7410322E-04 3.9610885E-04 -1.3391240E-04 2.8336459E-05 11 1.7527964E+04 6.8832038E-03 -2.2632261E-03 9.2064360E-04 -3.1147886E-04 6.5904467E-05 12 8.7567570E+03 1.5320314E-02 -5.0847708E-03 2.0715666E-03 -7.0051149E-04 1.4823733E-04 13 4.4664828E+03 3.2674239E-02 -1.1025955E-02 4.5007249E-03 -1.5236720E-03 3.2240410E-04 14 2.3203600E+03 6.5929504E-02 -2.2956637E-02 9.4135774E-03 -3.1863265E-03 6.7435367E-04 15 1.2256327E+03 1.2256184E-01 -4.5109985E-02 1.8631152E-02 -6.3201094E-03 1.3375735E-03 16 6.5759313E+02 2.0049072E-01 -8.1521680E-02 3.4153748E-02 -1.1598653E-02 2.4557358E-03 17 3.5803560E+02 2.6698105E-01 -1.2852794E-01 5.5149365E-02 -1.8830317E-02 3.9877484E-03 18 1.9731782E+02 2.5346632E-01 -1.5753902E-01 7.0434745E-02 -2.4158340E-02 5.1214183E-03 19 1.0937301E+02 1.3883906E-01 -9.4293755E-02 4.4179009E-02 -1.5366890E-02 3.2582170E-03 20 5.9761401E+01 2.9831401E-02 1.4130018E-01 -7.8602870E-02 2.8043876E-02 -5.9624782E-03 21 3.3519985E+01 9.4761863E-04 4.3566033E-01 -3.0535789E-01 1.1310908E-01 -2.4188603E-02 22 1.8922508E+01 5.9305086E-04 4.2527676E-01 -4.0926013E-01 1.6012083E-01 -3.4396788E-02 23 1.0624750E+01 -2.6326734E-04 1.6017562E-01 -9.8278793E-02 3.4835616E-02 -7.4666315E-03 24 5.7875351E+00 9.3468221E-05 1.8338376E-02 4.3638730E-01 -2.0500228E-01 4.4942119E-02 25 3.2256873E+00 -1.0653655E-04 1.7228003E-03 5.9992981E-01 -4.2643259E-01 9.9290360E-02 26 1.7924514E+00 5.2678044E-05 2.1393009E-04 2.4993147E-01 -2.9471542E-01 7.1257442E-02 27 9.2500208E-01 -3.0780599E-05 -1.0100852E-05 2.4496030E-02 2.5600645E-01 -7.5064382E-02 28 4.8880638E-01 2.2921371E-05 -7.5097370E-05 3.2233999E-04 6.0627195E-01 -1.7339619E-01 29 2.5927578E-01 -1.4086722E-05 8.4436078E-06 9.3834431E-04 3.9959093E-01 -1.9173042E-01 30 1.3823925E-01 8.3703181E-06 -1.5572880E-05 -1.4195666E-04 7.4010187E-02 -1.5175848E-01 31 5.8407366E-02 -6.7146819E-06 1.0721318E-05 1.4716391E-04 2.1288895E-03 1.1545414E-01 32 3.6856138E-02 5.9392202E-06 -9.4488212E-06 -1.2262542E-04 -5.5728749E-04 4.2657505E-01 33 2.0873043E-02 -2.4887936E-06 4.0286531E-06 4.4192069E-05 4.3450574E-04 5.1258283E-01 34 1.1140476E-02 5.6390015E-07 -8.6404656E-07 -1.0037072E-05 4.9158599E-07 1.3589861E-01 2p 3p 4p 5p 1 4.1845900E+06 4.9973934E-08 -2.0650210E-08 6.1627939E-09 -9.4853902E-10 2 6.2357621E+05 6.3704332E-07 -2.6388818E-07 7.8649233E-08 -1.2114097E-08 3 1.3347494E+05 5.8784445E-06 -2.4318563E-06 7.2589665E-07 -1.1172493E-07 4 3.5567926E+04 4.3403240E-05 -1.7996806E-05 5.3655357E-06 -8.2637522E-07 5 1.1262330E+04 2.5614335E-04 -1.0615865E-04 3.1689461E-05 -4.8779239E-06 6 4.1003029E+03 1.2336348E-03 -5.1303414E-04 1.5303943E-04 -2.3569712E-05 7 1.6637068E+03 4.9859374E-03 -2.0804083E-03 6.2156524E-04 -9.5685916E-05 8 7.3293002E+02 1.7179569E-02 -7.2445171E-03 2.1653568E-03 -3.3352713E-04 9 3.4384899E+02 5.0453109E-02 -2.1648624E-02 6.4937206E-03 -9.9991603E-04 10 1.6947182E+02 1.2312629E-01 -5.4638387E-02 1.6448531E-02 -2.5348467E-03 11 8.6647092E+01 2.3657259E-01 -1.0947177E-01 3.3208461E-02 -5.1166113E-03 12 4.5474924E+01 3.3037826E-01 -1.6193290E-01 4.9509152E-02 -7.6398391E-03 13 2.4325536E+01 2.8162923E-01 -1.2063043E-01 3.5886284E-02 -5.5116007E-03 14 1.3076262E+01 1.1513948E-01 1.0062768E-01 -4.2136162E-02 6.5986649E-03 15 7.0282234E+00 1.6746244E-02 3.6546432E-01 -1.3923738E-01 2.1821375E-02 16 3.7918138E+00 1.2681079E-03 4.2711196E-01 -1.8864504E-01 2.9796938E-02 17 2.0444587E+00 -2.5830745E-04 2.1759615E-01 -7.9732173E-02 1.2337949E-02 18 1.0598989E+00 -2.4707708E-04 3.6860978E-02 2.1309447E-01 -3.8129770E-02 19 5.4206306E-01 -3.6703552E-04 1.3178399E-03 4.3270682E-01 -7.5004728E-02 20 2.7516694E-01 -2.0367968E-04 5.5265074E-04 3.8019426E-01 -8.3276043E-02 21 1.3834428E-01 -2.8530401E-04 -1.1074875E-04 1.4289300E-01 -5.8971302E-02 22 5.4050056E-02 -1.9496145E-04 7.6920724E-05 1.2796131E-02 1.3031130E-01 23 2.8298189E-02 -1.8760247E-04 -4.0544145E-05 -2.6498667E-03 4.0535692E-01 24 1.5147960E-02 3.1132537E-05 2.5497509E-05 1.5006593E-03 4.4348770E-01 25 7.8578884E-03 -2.9543138E-04 1.6572270E-05 -3.2775077E-04 1.3355099E-01 3d 1 2.6137796E+03 3.9616906E-05 2 7.3707653E+02 4.4213994E-04 3 2.7732245E+02 2.8474815E-03 4 1.2077775E+02 1.2932360E-02 5 5.7298253E+01 4.3099139E-02 6 2.8633722E+01 1.1067581E-01 7 1.4835757E+01 2.1303786E-01 8 7.7892733E+00 2.9965645E-01 9 4.0974803E+00 3.0779470E-01 10 2.1586151E+00 2.0242831E-01 11 1.1645349E+00 6.8386487E-02 12 6.9059818E-01 1.7088599E-02 13 3.0892267E-01 2.0456229E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 9.7395823E+07 1.4795528E-05 -4.8674608E-06 1.9787244E-06 -6.6976751E-07 1.4166326E-07 2 2.6167611E+07 3.4666549E-05 -1.1419221E-05 4.6420106E-06 -1.5688937E-06 3.3201856E-07 3 9.1636803E+06 6.6141728E-05 -2.1770195E-05 8.8547264E-06 -3.0000549E-06 6.3435051E-07 4 3.6386586E+06 1.1470598E-04 -3.7832632E-05 1.5386331E-05 -5.1928862E-06 1.0995370E-06 5 1.6016719E+06 1.9396695E-04 -6.3843379E-05 2.5991666E-05 -8.8161099E-06 1.8634681E-06 6 7.3504654E+05 3.3603063E-04 -1.1083578E-04 4.5114345E-05 -1.5213787E-05 3.2224412E-06 7 3.4137578E+05 6.0855132E-04 -2.0015333E-04 8.1556270E-05 -2.7654872E-05 5.8463353E-06 8 1.5912457E+05 1.1409395E-03 -3.7583417E-04 1.5311922E-04 -5.1666713E-05 1.0941439E-05 9 7.4945711E+04 2.2126032E-03 -7.2791896E-04 2.9673884E-04 -1.0053727E-04 2.1262039E-05 10 3.5870801E+04 4.4163097E-03 -1.4582054E-03 5.9443008E-04 -2.0074153E-04 4.2503909E-05 11 1.7527964E+04 8.9683311E-03 -2.9746551E-03 1.2132578E-03 -4.1090303E-04 8.6922034E-05 12 8.7567570E+03 1.8261632E-02 -6.1265065E-03 2.5013481E-03 -8.4552744E-04 1.7898664E-04 13 4.4664828E+03 3.6645664E-02 -1.2515977E-02 5.1204845E-03 -1.7344711E-03 3.6696652E-04 14 2.3203600E+03 7.0823823E-02 -2.5000790E-02 1.0272007E-02 -3.4765613E-03 7.3588179E-04 15 1.2256327E+03 1.2762548E-01 -4.7663345E-02 1.9726759E-02 -6.6951245E-03 1.4169159E-03 16 6.5759313E+02 2.0414596E-01 -8.4299268E-02 3.5390390E-02 -1.2020750E-02 2.5453345E-03 17 3.5803560E+02 2.6752169E-01 -1.3087016E-01 5.6272675E-02 -1.9221864E-02 4.0707128E-03 18 1.9731782E+02 2.5107415E-01 -1.5857295E-01 7.1026120E-02 -2.4366037E-02 5.1657886E-03 19 1.0937301E+02 1.3634177E-01 -9.3539166E-02 4.3881035E-02 -1.5269022E-02 3.2373738E-03 20 5.9761401E+01 2.8991431E-02 1.4298331E-01 -7.9687675E-02 2.8439559E-02 -6.0466623E-03 21 3.3519985E+01 8.3358837E-04 4.3636915E-01 -3.0649285E-01 1.1356618E-01 -2.4287379E-02 22 1.8922508E+01 5.5942712E-04 4.2466523E-01 -4.0947207E-01 1.6023759E-01 -3.4422314E-02 23 1.0624750E+01 -2.6990852E-04 1.5972093E-01 -9.7837842E-02 3.4644352E-02 -7.4252734E-03 24 5.7875351E+00 8.6889099E-05 1.8258649E-02 4.3667592E-01 -2.0519260E-01 4.4985296E-02 25 3.2256873E+00 -1.0632404E-04 1.7104495E-03 5.9985261E-01 -4.2652973E-01 9.9316716E-02 26 1.7924514E+00 4.9974804E-05 2.1185654E-04 2.4981615E-01 -2.9467105E-01 7.1246783E-02 27 9.2500208E-01 -3.0008893E-05 -1.1334840E-05 2.4481137E-02 2.5605342E-01 -7.5079666E-02 28 4.8880638E-01 2.1466664E-05 -7.4537773E-05 3.1799518E-04 6.0627454E-01 -1.7340045E-01 29 2.5927578E-01 -1.3239073E-05 7.4989024E-06 9.3942068E-04 3.9957553E-01 -1.9173136E-01 30 1.3823925E-01 7.5758078E-06 -1.5018873E-05 -1.4291348E-04 7.4005711E-02 -1.5175757E-01 31 5.8407366E-02 -5.8823429E-06 9.7458473E-06 1.4799343E-04 2.1284738E-03 1.1545619E-01 32 3.6856138E-02 4.9910541E-06 -8.4017829E-06 -1.2351121E-04 -5.5726944E-04 4.2657581E-01 33 2.0873043E-02 -1.9903404E-06 3.4219552E-06 4.4616418E-05 4.3428395E-04 5.1258208E-01 34 1.1140476E-02 3.9908886E-07 -6.7561173E-07 -1.0171112E-05 5.7586236E-07 1.3589802E-01 2p 3p 4p 5p 1 4.1845900E+06 3.5830687E-06 -1.4731042E-06 4.3936793E-07 -6.7617774E-08 2 6.2357621E+05 1.2185830E-05 -5.0154981E-06 1.4938617E-06 -2.3011357E-07 3 1.3347494E+05 3.8610791E-05 -1.5895708E-05 4.7433004E-06 -7.2986947E-07 4 3.5567926E+04 1.2408719E-04 -5.1238233E-05 1.5265790E-05 -2.3516400E-06 5 1.1262330E+04 4.3331463E-04 -1.7918727E-04 5.3490022E-05 -8.2319474E-06 6 4.1003029E+03 1.5953540E-03 -6.6290334E-04 1.9770420E-04 -3.0452013E-05 7 1.6637068E+03 5.6769709E-03 -2.3693389E-03 7.0799326E-04 -1.0898423E-04 8 7.3293002E+02 1.8381575E-02 -7.7571250E-03 2.3187529E-03 -3.5716938E-04 9 3.4384899E+02 5.2276753E-02 -2.2454978E-02 6.7367662E-03 -1.0373314E-03 10 1.6947182E+02 1.2539919E-01 -5.5707531E-02 1.6772835E-02 -2.5848763E-03 11 8.6647092E+01 2.3870340E-01 -1.1056507E-01 3.3544932E-02 -5.1684654E-03 12 4.5474924E+01 3.3168039E-01 -1.6269905E-01 4.9749047E-02 -7.6769560E-03 13 2.4325536E+01 2.8207179E-01 -1.2078018E-01 3.5924718E-02 -5.5173643E-03 14 1.3076262E+01 1.1549148E-01 1.0084160E-01 -4.2236043E-02 6.6143734E-03 15 7.0282234E+00 1.7213050E-02 3.6559940E-01 -1.3931814E-01 2.1834355E-02 16 3.7918138E+00 1.7054584E-03 4.2706482E-01 -1.8867149E-01 2.9801542E-02 17 2.0444587E+00 1.3532152E-04 2.1749942E-01 -7.9690579E-02 1.2331177E-02 18 1.0598989E+00 1.0086425E-04 3.6818304E-02 2.1314672E-01 -3.8139003E-02 19 5.4206306E-01 -5.7871408E-05 1.2900003E-03 4.3273816E-01 -7.5010373E-02 20 2.7516694E-01 2.9693945E-05 5.3394082E-04 3.8020641E-01 -8.3279416E-02 21 1.3834428E-01 -1.5324095E-05 -1.3358759E-04 1.4290822E-01 -5.8973773E-02 22 5.4050056E-02 9.0679388E-06 6.0432702E-05 1.2809851E-02 1.3031069E-01 23 2.8298189E-02 -7.4338967E-06 -5.5881360E-05 -2.6373114E-03 4.0535653E-01 24 1.5147960E-02 3.9793309E-06 2.8056469E-05 1.4986915E-03 4.4348761E-01 25 7.8578884E-03 -1.0860716E-06 -7.9033505E-06 -3.0724988E-04 1.3354867E-01 3d 1 2.6137796E+03 5.0924789E-05 2 7.3707653E+02 4.8100864E-04 3 2.7732245E+02 2.9567907E-03 4 1.2077775E+02 1.3165292E-02 5 5.7298253E+01 4.3478525E-02 6 2.8633722E+01 1.1114981E-01 7 1.4835757E+01 2.1347146E-01 8 7.7892733E+00 2.9993847E-01 9 4.0974803E+00 3.0793139E-01 10 2.1586151E+00 2.0247165E-01 11 1.1645349E+00 6.8415670E-02 12 6.9059818E-01 1.7101526E-02 13 3.0892267E-01 2.0750184E-03 ** Sr 88 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 9.5537230E+07 5.6938695E-06 -1.8632095E-06 7.6385770E-07 -2.7155483E-07 7.0274146E-08 2 2.5647052E+07 1.4208537E-05 -4.6551906E-06 1.9088082E-06 -6.7864209E-07 1.7561535E-07 3 8.9578944E+06 2.9897981E-05 -9.8067920E-06 4.0217137E-06 -1.4297575E-06 3.7001297E-07 4 3.5361276E+06 5.7026400E-05 -1.8739768E-05 7.6871340E-06 -2.7333602E-06 7.0729574E-07 5 1.5430005E+06 1.0826616E-04 -3.5636861E-05 1.4621044E-05 -5.1979088E-06 1.3452899E-06 6 7.0361061E+05 2.1298692E-04 -7.0275365E-05 2.8842984E-05 -1.0257573E-05 2.6541517E-06 7 3.2512097E+05 4.4186664E-04 -1.4610860E-04 5.9980540E-05 -2.1324499E-05 5.5194053E-06 8 1.5091691E+05 9.3800142E-04 -3.1109014E-04 1.2776716E-04 -4.5445482E-05 1.1758791E-05 9 7.0956010E+04 2.0121378E-03 -6.6924915E-04 2.7495033E-04 -9.7759474E-05 2.5304374E-05 10 3.3984320E+04 4.3197066E-03 -1.4431335E-03 5.9328355E-04 -2.1107025E-04 5.4612022E-05 11 1.6628561E+04 9.2079265E-03 -3.0941827E-03 1.2729201E-03 -4.5266404E-04 1.1717876E-04 12 8.3138305E+03 1.9298316E-02 -6.5556600E-03 2.7011446E-03 -9.6140574E-04 2.4874908E-04 13 4.2435150E+03 3.9280287E-02 -1.3588607E-02 5.6120869E-03 -1.9968477E-03 5.1699328E-04 14 2.2065299E+03 7.6318119E-02 -2.7324307E-02 1.1339085E-02 -4.0410549E-03 1.0456348E-03 15 1.1654894E+03 1.3739364E-01 -5.2251851E-02 2.1861188E-02 -7.7943343E-03 2.0187538E-03 16 6.2414863E+02 2.1692428E-01 -9.2061134E-02 3.9120394E-02 -1.3999717E-02 3.6237637E-03 17 3.3868217E+02 2.7360253E-01 -1.3957215E-01 6.0931125E-02 -2.1872395E-02 5.6717361E-03 18 1.8596379E+02 2.3647674E-01 -1.5712593E-01 7.1653541E-02 -2.5971808E-02 6.7283886E-03 19 1.0283737E+02 1.1059527E-01 -6.0860849E-02 2.8736404E-02 -1.0411349E-02 2.7186233E-03 20 5.5966472E+01 1.8380678E-02 2.1465385E-01 -1.2566745E-01 4.7242412E-02 -1.2349084E-02 21 3.1234046E+01 4.8545419E-04 4.7667787E-01 -3.6410632E-01 1.4482491E-01 -3.7955708E-02 22 1.7481862E+01 2.7694773E-04 3.7370251E-01 -3.8373213E-01 1.5846639E-01 -4.1907961E-02 23 9.6517292E+00 -1.3824004E-04 1.0453736E-01 3.8577597E-02 -2.1001537E-02 5.7834768E-03 24 5.2782166E+00 1.3094223E-05 7.5393888E-03 5.6516214E-01 -3.0983204E-01 8.4720114E-02 25 2.9227332E+00 -4.1118533E-05 1.7798076E-03 5.3590246E-01 -4.8751345E-01 1.4554713E-01 26 1.5902455E+00 1.9195276E-05 -3.2545988E-04 1.4122267E-01 -1.5149627E-01 4.0134388E-02 27 8.6720971E-01 -9.1389439E-06 1.4633803E-04 6.3242497E-03 4.4775363E-01 -1.5262916E-01 28 4.5993325E-01 6.7191971E-06 -1.4978964E-04 2.1838590E-03 6.4298828E-01 -2.8543273E-01 29 2.4066349E-01 -2.3859309E-06 4.1113359E-05 -9.5975712E-05 2.5281797E-01 -2.5925732E-01 30 9.1169794E-02 1.3932332E-06 -2.6776382E-05 1.8453529E-04 1.2151926E-02 1.6557646E-01 31 5.0701096E-02 -1.1247995E-06 2.1832342E-05 -1.5095094E-04 -3.2328570E-03 5.4235151E-01 32 2.6309023E-02 4.8219836E-07 -9.0154119E-06 5.2164095E-05 9.3848434E-04 4.4246815E-01 33 1.3595143E-02 -1.2582484E-07 2.4435112E-06 -1.6540352E-05 -1.9163021E-04 7.1544853E-02 2p 3p 4p 5p 1 4.8658834E+06 3.4611681E-06 -1.4471676E-06 4.6421579E-07 -1.0374149E-07 2 7.3025922E+05 1.1559476E-05 -4.8345077E-06 1.5507662E-06 -3.4656659E-07 3 1.5669816E+05 3.5324749E-05 -1.4778257E-05 4.7412991E-06 -1.0595547E-06 4 4.1640652E+04 1.1079367E-04 -4.6426538E-05 1.4894251E-05 -3.3287877E-06 5 1.3080663E+04 3.8361932E-04 -1.6093493E-04 5.1662326E-05 -1.1545050E-05 6 4.7162802E+03 1.4098419E-03 -5.9363161E-04 1.9055267E-04 -4.2591673E-05 7 1.8977509E+03 5.0494187E-03 -2.1337632E-03 6.8574801E-04 -1.5325636E-04 8 8.3062184E+02 1.6554378E-02 -7.0669383E-03 2.2729397E-03 -5.0813597E-04 9 3.8758449E+02 4.7914450E-02 -2.0794194E-02 6.7093957E-03 -1.4999697E-03 10 1.9010212E+02 1.1745382E-01 -5.2663234E-02 1.7060662E-02 -3.8165569E-03 11 9.6800931E+01 2.2949857E-01 -1.0723172E-01 3.4993788E-02 -7.8305645E-03 12 5.0643862E+01 3.2862574E-01 -1.6266387E-01 5.3556999E-02 -1.1999484E-02 13 2.7048484E+01 2.9200350E-01 -1.3084928E-01 4.2168758E-02 -9.4154361E-03 14 1.4510661E+01 1.2693553E-01 8.4091897E-02 -3.9533407E-02 9.0882097E-03 15 7.7970860E+00 1.9840961E-02 3.5928550E-01 -1.4896934E-01 3.4064045E-02 16 4.2146338E+00 2.0564099E-03 4.3394653E-01 -2.0794007E-01 4.8248643E-02 17 2.2896424E+00 -8.4746851E-06 2.2493430E-01 -9.1359360E-02 2.0379243E-02 18 1.2170646E+00 2.0952342E-04 4.0601532E-02 2.1846357E-01 -5.9070439E-02 19 6.3730521E-01 -1.3823185E-04 1.9628672E-03 4.4991901E-01 -1.1957436E-01 20 3.3463844E-01 8.7276463E-05 3.9663376E-04 3.7476663E-01 -1.3647224E-01 21 1.7485719E-01 -5.5541774E-05 -1.0930757E-04 1.2368520E-01 -5.4028632E-02 22 8.9951650E-02 3.3211309E-05 2.3144032E-05 1.2688544E-02 2.0349157E-01 23 4.5575500E-02 -1.7706432E-05 -3.0124245E-05 2.3231001E-03 4.6240274E-01 24 2.2996140E-02 8.0266200E-06 6.5515780E-06 3.0507439E-04 3.9659976E-01 25 1.1532383E-02 -2.1514829E-06 -2.8934384E-06 1.1307856E-04 8.6621661E-02 3d 1 2.9356236E+03 4.6265089E-05 2 8.2351694E+02 4.4217164E-04 3 3.0906695E+02 2.7435010E-03 4 1.3440297E+02 1.2374753E-02 5 6.3753713E+01 4.1480767E-02 6 3.1877144E+01 1.0759014E-01 7 1.6537226E+01 2.1021549E-01 8 8.7033078E+00 3.0019089E-01 9 4.5936564E+00 3.1141674E-01 10 2.4299734E+00 2.0364545E-01 11 1.3360123E+00 6.4263398E-02 12 8.4661778E-01 1.8973040E-02 13 3.8674894E-01 2.3074838E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 9.5537230E+07 2.1024981E-07 -6.8726141E-08 2.8171190E-08 -1.0013940E-08 2.5916174E-09 2 2.5647052E+07 1.4249410E-06 -4.6584672E-07 1.9096291E-07 -6.7895536E-08 1.7568376E-08 3 8.9578944E+06 4.6553383E-06 -1.5217754E-06 6.2377853E-07 -2.2171702E-07 5.7384038E-08 4 3.5361276E+06 1.3565133E-05 -4.4357011E-06 1.8183986E-06 -6.4660068E-07 1.6729499E-07 5 1.5430005E+06 3.4436375E-05 -1.1258440E-05 4.6148461E-06 -1.6401033E-06 4.2453155E-07 6 7.0361061E+05 8.8632749E-05 -2.8994316E-05 1.1886938E-05 -4.2272637E-06 1.0936412E-06 7 3.2512097E+05 2.2727813E-04 -7.4351559E-05 3.0479242E-05 -1.0832180E-05 2.8038989E-06 8 1.5091691E+05 5.7816201E-04 -1.8935603E-04 7.7643331E-05 -2.7612140E-05 7.1436650E-06 9 7.0956010E+04 1.4258077E-03 -4.6748562E-04 1.9169642E-04 -6.8131800E-05 1.7635883E-05 10 3.3984320E+04 3.4063436E-03 -1.1204209E-03 4.5968301E-04 -1.6349433E-04 4.2298374E-05 11 1.6628561E+04 7.8511401E-03 -2.5951971E-03 1.0653458E-03 -3.7869631E-04 9.8030417E-05 12 8.3138305E+03 1.7413851E-02 -5.8169026E-03 2.3915474E-03 -8.5093455E-04 2.2014980E-04 13 4.2435150E+03 3.6893046E-02 -1.2550310E-02 5.1720373E-03 -1.8395658E-03 4.7626072E-04 14 2.2065299E+03 7.3715913E-02 -2.5964290E-02 1.0752298E-02 -3.8306862E-03 9.9114211E-04 15 1.1654894E+03 1.3526965E-01 -5.0644314E-02 2.1147033E-02 -7.5371736E-03 1.9520893E-03 16 6.2414863E+02 2.1632355E-01 -9.0454095E-02 3.8368637E-02 -1.3726769E-02 3.5529519E-03 17 3.3868217E+02 2.7512625E-01 -1.3843042E-01 6.0338846E-02 -2.1654187E-02 5.6149969E-03 18 1.8596379E+02 2.3899437E-01 -1.5690364E-01 7.1476721E-02 -2.5903342E-02 6.7105046E-03 19 1.0283737E+02 1.1207209E-01 -6.1548259E-02 2.9119120E-02 -1.0554319E-02 2.7558280E-03 20 5.5966472E+01 1.8648957E-02 2.1389050E-01 -1.2490570E-01 4.6936389E-02 -1.2268641E-02 21 3.1234046E+01 4.8520629E-04 4.7692112E-01 -3.6361388E-01 1.4459147E-01 -3.7893243E-02 22 1.7481862E+01 2.8240644E-04 3.7429942E-01 -3.8381257E-01 1.5848600E-01 -4.1912758E-02 23 9.6517292E+00 -1.4219001E-04 1.0474338E-01 3.8339089E-02 -2.0864871E-02 5.7461628E-03 24 5.2782166E+00 1.5615428E-05 7.5462883E-03 5.6514337E-01 -3.0972293E-01 8.4686481E-02 25 2.9227332E+00 -4.3365828E-05 1.7869818E-03 5.3604130E-01 -4.8749963E-01 1.4553950E-01 26 1.5902455E+00 2.1015668E-05 -3.3046846E-04 1.4126843E-01 -1.5153310E-01 4.0148523E-02 27 8.6720971E-01 -1.0525957E-05 1.5015022E-04 6.3265769E-03 4.4774504E-01 -1.5262120E-01 28 4.5993325E-01 7.7226722E-06 -1.5259864E-04 2.1839545E-03 6.4300323E-01 -2.8542924E-01 29 2.4066349E-01 -2.9898182E-06 4.2797786E-05 -9.5808282E-05 2.5282936E-01 -2.5925903E-01 30 9.1169794E-02 1.9105923E-06 -2.8225330E-05 1.8436529E-04 1.2151590E-02 1.6557450E-01 31 5.0701096E-02 -1.6823082E-06 2.3395544E-05 -1.5074587E-04 -3.2320747E-03 5.4235221E-01 32 2.6309023E-02 8.4613400E-07 -1.0036673E-05 5.2018059E-05 9.3792048E-04 4.4246904E-01 33 1.3595143E-02 -2.6400142E-07 2.8315072E-06 -1.6481555E-05 -1.9140763E-04 7.1545189E-02 2p 3p 4p 5p 1 4.8658834E+06 4.5449151E-08 -1.9001968E-08 6.0986497E-09 -1.3627116E-09 2 7.3025922E+05 5.6338410E-07 -2.3615093E-07 7.5728227E-08 -1.6926982E-08 3 1.5669816E+05 5.0961706E-06 -2.1331681E-06 6.8478110E-07 -1.5301130E-07 4 4.1640652E+04 3.7472558E-05 -1.5723347E-05 5.0435514E-06 -1.1273230E-06 5 1.3080663E+04 2.2341427E-04 -9.3689890E-05 3.0079356E-05 -6.7215271E-06 6 4.7162802E+03 1.0907143E-03 -4.5894510E-04 1.4729122E-04 -3.2922471E-05 7 1.8977509E+03 4.4670367E-03 -1.8853134E-03 6.0581640E-04 -1.3538900E-04 8 8.3062184E+02 1.5593372E-02 -6.6483689E-03 2.1378816E-03 -4.7793742E-04 9 3.8758449E+02 4.6520081E-02 -2.0163389E-02 6.5047366E-03 -1.4541885E-03 10 1.9010212E+02 1.1577371E-01 -5.1853335E-02 1.6795570E-02 -3.7572094E-03 11 9.6800931E+01 2.2793919E-01 -1.0641134E-01 3.4722024E-02 -7.7696664E-03 12 5.0643862E+01 3.2763087E-01 -1.6208203E-01 5.3361616E-02 -1.1955649E-02 13 2.7048484E+01 2.9153386E-01 -1.3067952E-01 4.2121657E-02 -9.4050948E-03 14 1.4510661E+01 1.2647221E-01 8.4033670E-02 -3.9483264E-02 9.0763244E-03 15 7.7970860E+00 1.9315786E-02 3.5926466E-01 -1.4892346E-01 3.4052883E-02 16 4.2146338E+00 1.5835867E-03 4.3402768E-01 -2.0793357E-01 4.8246359E-02 17 2.2896424E+00 -4.1977005E-04 2.2501955E-01 -9.1397674E-02 2.0388678E-02 18 1.2170646E+00 -1.5470973E-04 4.0639812E-02 2.1842193E-01 -5.9059183E-02 19 6.3730521E-01 -4.5827844E-04 1.9904779E-03 4.4989191E-01 -1.1956628E-01 20 3.3463844E-01 -1.6206434E-04 4.1607195E-04 3.7475404E-01 -1.3646728E-01 21 1.7485719E-01 -3.1776826E-04 -8.7073519E-05 1.2366730E-01 -5.4025626E-02 22 8.9951650E-02 -1.0565746E-04 3.3812473E-05 1.2678415E-02 2.0349220E-01 23 4.5575500E-02 -2.9944954E-04 -6.5944074E-06 2.3009731E-03 4.6240573E-01 24 2.2996140E-02 4.2714287E-05 3.3763839E-06 3.0796068E-04 3.9659986E-01 25 1.1532383E-02 -3.4271917E-04 2.5065989E-05 8.6579422E-05 8.6625632E-02 3d 1 2.9356236E+03 3.6181082E-05 2 8.2351694E+02 4.0843927E-04 3 3.0906695E+02 2.6531580E-03 4 1.3440297E+02 1.2190784E-02 5 6.3753713E+01 4.1188424E-02 6 3.1877144E+01 1.0723307E-01 7 1.6537226E+01 2.0988905E-01 8 8.7033078E+00 2.9997043E-01 9 4.5936564E+00 3.1130059E-01 10 2.4299734E+00 2.0360053E-01 11 1.3360123E+00 6.4224739E-02 12 8.4661778E-01 1.8962265E-02 13 3.8674894E-01 2.2708280E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 9.5537230E+07 1.6590084E-05 -5.4823418E-06 2.2479529E-06 -7.9968887E-07 2.0700108E-07 2 2.5647052E+07 3.8891702E-05 -1.2868867E-05 5.2812921E-06 -1.8779230E-06 4.8549099E-07 3 8.9578944E+06 7.4405030E-05 -2.4602870E-05 1.0086995E-05 -3.5891510E-06 9.2991806E-07 4 3.5361276E+06 1.2992609E-04 -4.3051353E-05 1.7689159E-05 -6.2871143E-06 1.6237722E-06 5 1.5430005E+06 2.2101666E-04 -7.3098313E-05 2.9976212E-05 -1.0668117E-05 2.7671009E-06 6 7.0361061E+05 3.8366778E-04 -1.2716668E-04 5.2313084E-05 -1.8588446E-05 4.7985948E-06 7 3.2512097E+05 6.9718616E-04 -2.3047329E-04 9.4607015E-05 -3.3660963E-05 8.7308183E-06 8 1.5091691E+05 1.3090467E-03 -4.3350345E-04 1.7842044E-04 -6.3409532E-05 1.6379061E-05 9 7.0956010E+04 2.5333159E-03 -8.3808759E-04 3.4439369E-04 -1.2249312E-04 3.1751686E-05 10 3.3984320E+04 5.0377313E-03 -1.6734803E-03 6.8890948E-04 -2.4493128E-04 6.3311330E-05 11 1.6628561E+04 1.0203643E-02 -3.4064141E-03 1.4014219E-03 -4.9843534E-04 1.2914512E-04 12 8.3138305E+03 2.0709338E-02 -7.0004956E-03 2.8859641E-03 -1.0268885E-03 2.6555233E-04 13 4.2435150E+03 4.1275430E-02 -1.4226376E-02 5.8752206E-03 -2.0905503E-03 5.4148126E-04 14 2.2065299E+03 7.8989310E-02 -2.8233620E-02 1.1718932E-02 -4.1753235E-03 1.0800725E-03 15 1.1654894E+03 1.4051899E-01 -5.3432832E-02 2.2357742E-02 -7.9721500E-03 2.0652197E-03 16 6.2414863E+02 2.1974470E-01 -9.3406484E-02 3.9709927E-02 -1.4210543E-02 3.6779508E-03 17 3.3868217E+02 2.7501871E-01 -1.4074368E-01 6.1481669E-02 -2.2073104E-02 5.7243898E-03 18 1.8596379E+02 2.3615295E-01 -1.5765199E-01 7.1953802E-02 -2.6083201E-02 6.7568825E-03 19 1.0283737E+02 1.0974150E-01 -6.0404835E-02 2.8591387E-02 -1.0363074E-02 2.7067798E-03 20 5.5966472E+01 1.8027749E-02 2.1565756E-01 -1.2620244E-01 4.7441080E-02 -1.2401257E-02 21 3.1234046E+01 3.9935460E-04 4.7726274E-01 -3.6468329E-01 1.4506608E-01 -3.8018903E-02 22 1.7481862E+01 2.5628824E-04 3.7355897E-01 -3.8378362E-01 1.5849893E-01 -4.1917256E-02 23 9.6517292E+00 -1.4912839E-04 1.0439017E-01 3.8843296E-02 -2.1105499E-02 5.8107391E-03 24 5.2782166E+00 1.0673204E-05 7.5023061E-03 5.6534862E-01 -3.0993765E-01 8.4749235E-02 25 2.9227332E+00 -4.3796451E-05 1.7763718E-03 5.3588819E-01 -4.8755567E-01 1.4556211E-01 26 1.5902455E+00 1.8776319E-05 -3.2983772E-04 1.4118767E-01 -1.5146011E-01 4.0123010E-02 27 8.6720971E-01 -9.9446257E-06 1.4714079E-04 6.3173570E-03 4.4778569E-01 -1.5263896E-01 28 4.5993325E-01 6.6352597E-06 -1.5084761E-04 2.1833542E-03 6.4299215E-01 -2.8543684E-01 29 2.4066349E-01 -2.5808103E-06 4.1271793E-05 -9.6501463E-05 2.5281232E-01 -2.5925649E-01 30 9.1169794E-02 1.3938109E-06 -2.6982147E-05 1.8453853E-04 1.2151431E-02 1.6557859E-01 31 5.0701096E-02 -1.1817486E-06 2.1945438E-05 -1.5106506E-04 -3.2337898E-03 5.4235280E-01 32 2.6309023E-02 4.8254012E-07 -9.0894734E-06 5.2232377E-05 9.3868774E-04 4.4246773E-01 33 1.3595143E-02 -1.3634515E-07 2.4564083E-06 -1.6615681E-05 -1.9158736E-04 7.1544660E-02 2p 3p 4p 5p 1 4.8658834E+06 3.5026655E-06 -1.4569478E-06 4.6736216E-07 -1.0441603E-07 2 7.3025922E+05 1.1849522E-05 -4.9334402E-06 1.5807956E-06 -3.5335484E-07 3 1.5669816E+05 3.7126623E-05 -1.5464325E-05 4.9627637E-06 -1.1086815E-06 4 4.1640652E+04 1.1708085E-04 -4.8905807E-05 1.5676038E-05 -3.5042226E-06 5 1.3080663E+04 4.0007602E-04 -1.6738041E-04 5.3737049E-05 -1.2006268E-05 6 4.7162802E+03 1.4533388E-03 -6.1090592E-04 1.9601605E-04 -4.3816513E-05 7 1.8977509E+03 5.1632459E-03 -2.1796465E-03 7.0050104E-04 -1.5654315E-04 8 8.3062184E+02 1.6815070E-02 -7.1745943E-03 2.3072968E-03 -5.1582913E-04 9 3.8758449E+02 4.8401962E-02 -2.1002551E-02 6.7767233E-03 -1.5149946E-03 10 1.9010212E+02 1.1817013E-01 -5.2988279E-02 1.7166032E-02 -3.8401686E-03 11 9.6800931E+01 2.3025046E-01 -1.0760333E-01 3.5116573E-02 -7.8580174E-03 12 5.0643862E+01 3.2909636E-01 -1.6294807E-01 5.3653907E-02 -1.2021325E-02 13 2.7048484E+01 2.9204358E-01 -1.3088381E-01 4.2181638E-02 -9.4182721E-03 14 1.4510661E+01 1.2683607E-01 8.4261269E-02 -3.9598588E-02 9.1029429E-03 15 7.7970860E+00 1.9806688E-02 3.5942715E-01 -1.4902646E-01 3.4077140E-02 16 4.2146338E+00 2.0517885E-03 4.3398365E-01 -2.0796983E-01 4.8255875E-02 17 2.2896424E+00 -9.3306046E-06 2.2491284E-01 -9.1348669E-02 2.0376698E-02 18 1.2170646E+00 2.0925973E-04 4.0593630E-02 2.1848521E-01 -5.9075984E-02 19 6.3730521E-01 -1.3823880E-04 1.9609926E-03 4.4992943E-01 -1.1957702E-01 20 3.3463844E-01 8.7231571E-05 3.9689441E-04 3.7476639E-01 -1.3647343E-01 21 1.7485719E-01 -5.5532926E-05 -1.0963645E-04 1.2368344E-01 -5.4028189E-02 22 8.9951650E-02 3.3196740E-05 2.3302413E-05 1.2688180E-02 2.0349291E-01 23 4.5575500E-02 -1.7700911E-05 -3.0215086E-05 2.3230651E-03 4.6240354E-01 24 2.2996140E-02 8.0232996E-06 6.5897618E-06 3.0506213E-04 3.9659971E-01 25 1.1532383E-02 -2.1506664E-06 -2.9043255E-06 1.1307721E-04 8.6621551E-02 3d 1 2.9356236E+03 4.7670958E-05 2 8.2351694E+02 4.4826585E-04 3 3.0906695E+02 2.7658387E-03 4 1.3440297E+02 1.2434480E-02 5 6.3753713E+01 4.1592134E-02 6 3.1877144E+01 1.0774669E-01 7 1.6537226E+01 2.1036900E-01 8 8.7033078E+00 3.0028774E-01 9 4.5936564E+00 3.1145523E-01 10 2.4299734E+00 2.0364633E-01 11 1.3360123E+00 6.4258317E-02 12 8.4661778E-01 1.8971945E-02 13 3.8674894E-01 2.3075274E-03 Exponents of 5s5p correlating functions --------------------------------------- d d f g Rb 8.7835785E-02 2.3775818E-02 5.6983162E-02 Sr 9.2164872E-02 3.1580095E-02 1.2720210E-01 1.7136096E-01 Exponents of 4s4p correlating functions --------------------------------------- d d d f f g Rb 1.1645349E+00 6.9059818E-01 3.0892267E-01 1.1373291E+00 5.1980106E-01 9.1359413E-01 Sr 1.3360123E+00 8.4661778E-01 3.8674894E-01 1.3175049E+00 6.2341436E-01 1.0798188E+00 Exponents of 4s4p dipole polarizing functions --------------------------------------------- s p d f g Rb 6.2234851E-02 6.2282136E-02 1.1650883E-01 1.9604068E-01 3.4455801E-01 Sr 1.0804340E-01 7.8500339E-02 1.4803619E-01 2.3862480E-01 4.1332309E-01 Exponents of 3d correlating functions ------------------------------------- f f f g g h Rb 2.4917342E+01 8.9950041E+00 3.3751801E+00 1.7417654E+01 6.1024631E+00 1.1349860E+01 Sr 2.7357917E+01 9.9429583E+00 3.7689216E+00 1.9147839E+01 6.7702864E+00 1.2508054E+01 Exponents of 2s2p core correlating functions -------------------------------------------- f f g Rb 1.4645204E+02 5.8346172E+01 9.9475611E+01 Sr 1.5551883E+02 6.2010283E+01 1.0601522E+02 Exponents of 1s core correlating functions ------------------------------------------ f Rb 1.1964901E+03 Sr 1.2676877E+03