6s-Block Quadruple-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 core correlating functions for n=1 to n=3, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2012) 131, 1217. DOI: 10.1007/s00214-012-1217-8. Basis sets are available from the Dirac web site, http://dirac.chem.sdu.dk. This archive contains the exponents and the SCF orbital coefficients, given with respect to normalized (spherical or 2-spinor) Gaussian functions, for the basis sets described in the above articles. NOTE: Functions are counted from the function with the smallest exponent to the largest. The SCF exponent sets were generated as follows: * Optimization of the s, p, and d sets separately, on the total energy of the ground state * Optimization of 4 functions for the 6p of Cs followed by reoptimization of the functions for the 3p-5p outer antinodes with the 6p functions included and held fixed, on the total energy of the 6p1 configuration * Optimization of 4 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 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 (3d2f1g and 3f2g1h). The innermost of the d functions for the 5p shell was replaced with the 3rd SCF d function, which was held fixed while the other two d functions were reoptimized. * The correlating functions for the 6s in Ba (3d2f1g) were optimized in MR-SDCI calculations with the 6s and 6p orbitals in the active space. The inner d and f functions were replaced with the outer 5p-correlating d and f functions, and the remaining d and f functions were reoptimized with these functions held fixed. * The d exponents for the 6s in Cs were taken as 7/3 times the 1st and 3rd s exponents of the tz SCF set, and the f function was taken as 3 times the 2nd s exponent of the tz SCF set. These ratios match 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. Only the shell of the highest angular momentum was correlated except for n=2; the correlating sets were 3p2d1f for the 1s, 3d2f1g for the 2s2p, and 3f2g1h for the 3d. Exponents from the occupied symmetries were used and frozen and the rest were optimized. 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 5s5p polarizing functions. 4. Exponents of 6s6p correlating functions. 5. Exponents of 5s5p correlating 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 Ba, the valence np is considered an occupied orbital and is correlated; hence there is an extra correlating d function for Ba. Several different types of basis sets may be constructed by adding primitive functions to the SCF set. These basis sets are described below. NOTE: Functions are counted from the function with the smallest exponent to the largest. 1. Valence and outer core. To the SCF occupied set, add the following: 1st, 2nd, 4th, 5th, 6th, and 8th s primitives from the SCF set 1st, 2nd, 4th, 5th, 6th, and 8th p primitives from the SCF set 5s5p correlating 3d2f1g set (includes 1st-3rd d primitives from the SCF set) 6s6p correlating set (2d1f for Cs, 2d1f1g for Ba) (HF + 6s6p5d3f1g/2g valence/outer core) 2. Core 4d correlation. To basis set 1, add the following: 10th, 11th, and 12th s primitives from the SCF set 10th, 11th, and 12th p primitives from the SCF set 4th, 5th, and 6th d primitives from the SCF set 3d correlating 3f2g1h set (HF + 6s6p5d3f1g/2g valence/outer core + 3s3p3d3f2g1h core) 3. Outer core (5s5p) dipole polarization. To any of the above basis sets, add the g polarizing function. The s, p, d, and f polarizing functions are fairly well covered by the rest of the basis. However, if the valence exponents (including the outer four s and p SCF exponents) are not used, then add all the polarization functions. 4. 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. Dirac-Hartree-Fock basis sets ============================= ** Cs 133 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.5699365E+07 3.0625065E-05 -1.0724130E-05 4.8365411E-06 -2.2287377E-06 8.3792841E-07 -1.9278659E-07 2 2.0132976E+07 7.5256001E-05 -2.6408839E-05 1.1913969E-05 -5.4905164E-06 2.0642513E-06 -4.7492911E-07 3 6.8949082E+06 1.5766344E-04 -5.5452333E-05 2.5024921E-05 -1.1533319E-05 4.3362863E-06 -9.9768259E-07 4 2.6281843E+06 3.0511323E-04 -1.0768228E-04 4.8619713E-05 -2.2410425E-05 8.4258030E-06 -1.9385428E-06 5 1.0917697E+06 5.8719283E-04 -2.0803452E-04 9.3983550E-05 -4.3323913E-05 1.6289895E-05 -3.7480136E-06 6 4.7806620E+05 1.1225482E-03 -3.9966342E-04 1.8068176E-04 -8.3306097E-05 3.1322379E-05 -7.2063321E-06 7 2.1878850E+05 2.1622016E-03 -7.7395664E-04 3.5017446E-04 -1.6146979E-04 6.0718557E-05 -1.3970686E-05 8 1.0364424E+05 4.1798807E-03 -1.5057715E-03 6.8189628E-04 -3.1452088E-04 1.1826276E-04 -2.7208191E-05 9 5.0650452E+04 8.0998771E-03 -2.9397370E-03 1.3327830E-03 -6.1481292E-04 2.3122145E-04 -5.3203948E-05 10 2.5428361E+04 1.5644095E-02 -5.7354370E-03 2.6040462E-03 -1.2018096E-03 4.5192550E-04 -1.0396994E-04 11 1.3075096E+04 2.9844072E-02 -1.1103835E-02 5.0529767E-03 -2.3327198E-03 8.7749041E-04 -2.0192379E-04 12 6.8705103E+03 5.5311914E-02 -2.1082895E-02 9.6288182E-03 -4.4497285E-03 1.6736102E-03 -3.8502130E-04 13 3.6866410E+03 9.7251038E-02 -3.8593615E-02 1.7738141E-02 -8.2059087E-03 3.0884330E-03 -7.1079050E-04 14 2.0175157E+03 1.5716197E-01 -6.6822466E-02 3.1043074E-02 -1.4400250E-02 5.4196867E-03 -1.2467984E-03 15 1.1236449E+03 2.2138549E-01 -1.0550668E-01 4.9939186E-02 -2.3246494E-02 8.7628630E-03 -2.0174862E-03 16 6.3676184E+02 2.4768943E-01 -1.4073711E-01 6.8629518E-02 -3.2187342E-02 1.2135204E-02 -2.7912067E-03 17 3.6855450E+02 1.9171976E-01 -1.3092817E-01 6.6459145E-02 -3.1379800E-02 1.1887890E-02 -2.7424336E-03 18 2.2135815E+02 8.4194616E-02 -3.3576845E-02 1.5756309E-02 -7.5001849E-03 2.7532698E-03 -6.1779506E-04 19 1.4766616E+02 2.0185743E-02 9.7162138E-02 -6.3896001E-02 3.2167140E-02 -1.2139280E-02 2.7659806E-03 20 9.7974350E+01 5.3756973E-03 2.8494080E-01 -2.1736699E-01 1.1228499E-01 -4.3517879E-02 1.0091367E-02 21 6.1111253E+01 -7.7549395E-05 4.1721735E-01 -3.9854279E-01 2.1775857E-01 -8.4490113E-02 1.9461816E-02 22 3.6943984E+01 2.3245751E-04 2.8543223E-01 -3.2738899E-01 1.8699261E-01 -7.4271458E-02 1.7284347E-02 23 2.2041698E+01 -1.9099846E-04 7.8846725E-02 1.1733642E-01 -7.3200695E-02 2.9298791E-02 -6.9332934E-03 24 1.3605097E+01 8.1346984E-05 6.2640856E-03 5.7944518E-01 -5.4354845E-01 2.4044256E-01 -5.6225564E-02 25 8.4755895E+00 -9.4536362E-05 1.5192083E-03 4.7922827E-01 -6.1465427E-01 2.8844023E-01 -6.8604394E-02 26 5.3551064E+00 6.8606594E-05 -5.2507227E-04 1.6473993E-01 -1.2755657E-01 3.6763481E-02 -7.2871871E-03 27 3.4499808E+00 -3.9725814E-05 9.4109042E-05 2.6403976E-02 4.2122439E-01 -2.2513969E-01 5.2426921E-02 28 2.1495235E+00 2.3618822E-05 -1.8318755E-04 3.9422783E-03 6.9420675E-01 -5.4962736E-01 1.4286978E-01 29 1.2626455E+00 -8.8407879E-06 2.3087899E-05 5.2655797E-04 3.5110580E-01 -4.0893885E-01 1.0765257E-01 30 6.3544735E-01 4.2541279E-06 -1.2956835E-05 4.6426400E-06 3.7923722E-02 2.6319079E-01 -8.8326769E-02 31 3.5959753E-01 -3.2100956E-06 1.5177232E-05 -1.0166701E-04 -3.3248599E-03 6.3258012E-01 -2.0079984E-01 32 2.0163270E-01 1.8795791E-06 -5.8740040E-06 9.5820737E-07 2.5238803E-03 4.1390822E-01 -2.0696268E-01 33 1.1425591E-01 -9.7579036E-07 3.8064082E-06 -1.6518296E-05 -7.8297780E-04 8.9987475E-02 -1.8006671E-01 34 4.7993609E-02 6.0936807E-07 -2.2187423E-06 7.4740939E-06 4.9071370E-04 4.2642694E-03 1.1198102E-01 35 3.0246438E-02 -5.0779906E-07 1.8448354E-06 -6.2320923E-06 -3.9997549E-04 -1.4285981E-03 4.9027897E-01 36 1.7263225E-02 2.0330980E-07 -7.4845053E-07 2.7019532E-06 1.5276444E-04 7.2384275E-04 4.9066403E-01 37 9.5516229E-03 -4.3222889E-08 1.5590302E-07 -5.1663765E-07 -3.3673537E-05 -4.7663043E-05 1.1763587E-01 2p- 3p- 4p- 5p- 6p- 1 3.5984567E+07 8.7740846E-06 -4.1358737E-06 1.8569870E-06 -6.2964639E-07 1.0406475E-07 2 7.7248482E+06 2.7314484E-05 -1.2875808E-05 5.7812439E-06 -1.9602151E-06 3.2397294E-07 3 2.0020614E+06 6.7191894E-05 -3.1675802E-05 1.4222541E-05 -4.8224814E-06 7.9703796E-07 4 5.8834327E+05 1.5142594E-04 -7.1399055E-05 3.2060055E-05 -1.0870346E-05 1.7965785E-06 5 1.9048249E+05 3.2699017E-04 -1.5423794E-04 6.9260578E-05 -2.3485668E-05 3.8816541E-06 6 6.6875655E+04 6.9614077E-04 -3.2867723E-04 1.4762766E-04 -5.0054601E-05 8.2725641E-06 7 2.5282148E+04 1.5055072E-03 -7.1208419E-04 3.1993028E-04 -1.0850704E-04 1.7934491E-05 8 1.0260875E+04 3.4045550E-03 -1.6160400E-03 7.2667692E-04 -2.4640444E-04 4.0722294E-05 9 4.4527135E+03 8.1287112E-03 -3.8800466E-03 1.7464104E-03 -5.9260912E-04 9.7956771E-05 10 2.0510252E+03 1.9992061E-02 -9.6382840E-03 4.3480309E-03 -1.4749930E-03 2.4376477E-04 11 9.9356520E+02 4.8238543E-02 -2.3646445E-02 1.0701036E-02 -3.6354302E-03 6.0100564E-04 12 5.0184360E+02 1.0714211E-01 -5.4072268E-02 2.4627271E-02 -8.3679892E-03 1.3830572E-03 13 2.6222796E+02 2.0292005E-01 -1.0662225E-01 4.8956849E-02 -1.6681580E-02 2.7585995E-03 14 1.4074022E+02 2.9933172E-01 -1.6528964E-01 7.6882514E-02 -2.6214972E-02 4.3333892E-03 15 7.7242104E+01 2.9803102E-01 -1.5659233E-01 7.1514954E-02 -2.4377696E-02 4.0332267E-03 16 4.2874265E+01 1.6481223E-01 2.7001650E-02 -3.0497294E-02 1.1778610E-02 -1.9715687E-03 17 2.3785835E+01 3.8129067E-02 3.3497891E-01 -2.1936204E-01 7.9473517E-02 -1.3192497E-02 18 1.3435642E+01 2.4010657E-03 4.6494232E-01 -3.4600724E-01 1.3029519E-01 -2.1733533E-02 19 7.6155577E+00 3.1172040E-04 2.4546597E-01 -8.9674940E-02 1.9655229E-02 -3.0316190E-03 20 4.2605240E+00 -1.8967248E-04 4.5325511E-02 3.8971110E-01 -1.8586366E-01 3.1424290E-02 21 2.3496710E+00 -8.1615742E-06 2.8983441E-03 5.4002195E-01 -2.9420411E-01 5.0837648E-02 22 1.2856838E+00 -3.8535079E-05 3.7847645E-04 2.4553825E-01 -1.1134305E-01 1.8250508E-02 23 6.7127251E-01 1.2045464E-05 -1.9449862E-05 3.3042396E-02 2.9530412E-01 -5.7523048E-02 24 3.4456225E-01 -7.6170463E-06 -1.1676953E-05 1.2412993E-03 5.0280939E-01 -9.8401125E-02 25 1.7615314E-01 4.9042183E-06 -8.2649908E-07 3.8996118E-04 3.3345296E-01 -9.6241839E-02 26 8.8100090E-02 -3.2381078E-06 -6.4685199E-07 -1.2960026E-04 7.1692535E-02 -5.4408207E-02 27 4.5571813E-02 2.2307707E-06 9.9713564E-07 6.3428221E-05 1.8880589E-03 1.6615622E-01 28 2.3515264E-02 -1.4931782E-06 -5.2453305E-07 -4.9237977E-05 1.7344513E-03 4.2615388E-01 29 1.3382907E-02 7.9261451E-07 3.4359522E-07 2.3365645E-05 -3.4300102E-04 4.0200417E-01 30 7.2929722E-03 -2.0237384E-07 -8.0606094E-08 -6.2455011E-06 1.3629139E-04 1.3444742E-01 2p+ 3p+ 4p+ 5p+ 6p+ 1 3.5984567E+07 2.2824088E-08 -1.0889026E-08 4.8961459E-09 -1.6345426E-09 2.7785966E-10 2 7.7248482E+06 1.3477868E-07 -6.4408973E-08 2.8972525E-08 -9.6405635E-09 1.6376167E-09 3 2.0020614E+06 7.1354475E-07 -3.4086317E-07 1.5330739E-07 -5.1154982E-08 8.6955060E-09 4 5.8834327E+05 3.4603919E-06 -1.6559110E-06 7.4506417E-07 -2.4804739E-07 4.2140380E-08 5 1.9048249E+05 1.5991970E-05 -7.6550783E-06 3.4444166E-06 -1.1490155E-06 1.9529827E-07 6 6.6875655E+04 7.0763241E-05 -3.3935216E-05 1.5275471E-05 -5.0873632E-06 8.6434698E-07 7 2.5282148E+04 2.9593502E-04 -1.4205614E-04 6.3955162E-05 -2.1332047E-05 3.6256390E-06 8 1.0260875E+04 1.1459757E-03 -5.5165893E-04 2.4851402E-04 -8.2791197E-05 1.4067012E-05 9 4.4527135E+03 4.0448612E-03 -1.9545999E-03 8.8118272E-04 -2.9395832E-04 4.9961431E-05 10 2.0510252E+03 1.2874324E-02 -6.2751235E-03 2.8340869E-03 -9.4466186E-04 1.6051497E-04 11 9.9356520E+02 3.6551057E-02 -1.8087769E-02 8.1944678E-03 -2.7360926E-03 4.6505992E-04 12 5.0184360E+02 9.0306665E-02 -4.5963737E-02 2.0946773E-02 -6.9933344E-03 1.1884282E-03 13 2.6222796E+02 1.8494823E-01 -9.7965507E-02 4.5021036E-02 -1.5074631E-02 2.5628824E-03 14 1.4074022E+02 2.9216733E-01 -1.6332422E-01 7.6044865E-02 -2.5480515E-02 4.3309417E-03 15 7.7242104E+01 3.1298593E-01 -1.7385486E-01 8.0601882E-02 -2.7065284E-02 4.6034702E-03 16 4.2874265E+01 1.8984459E-01 -1.2745037E-02 -8.1813125E-03 3.8082112E-03 -6.6509567E-04 17 2.3785835E+01 5.0108480E-02 2.9962490E-01 -1.9537014E-01 6.9355131E-02 -1.1834745E-02 18 1.3435642E+01 3.5360872E-03 4.7546925E-01 -3.5310578E-01 1.3026806E-01 -2.2319807E-02 19 7.6155577E+00 5.0408918E-04 2.7998163E-01 -1.4134411E-01 4.1338433E-02 -6.8976266E-03 20 4.2605240E+00 -2.9655637E-04 5.9568228E-02 3.4321575E-01 -1.5951362E-01 2.7694790E-02 21 2.3496710E+00 4.0451041E-05 4.1024742E-03 5.5205513E-01 -2.9049363E-01 5.1346997E-02 22 1.2856838E+00 -7.5214112E-05 5.4855255E-04 2.8405933E-01 -1.4902889E-01 2.5883709E-02 23 6.7127251E-01 3.1723301E-05 -6.1372565E-05 4.4841699E-02 2.4709618E-01 -4.9108469E-02 24 3.4456225E-01 -1.9687351E-05 9.7399396E-06 1.7400641E-03 4.9286401E-01 -9.7103461E-02 25 1.7615314E-01 1.2619284E-05 -1.6632693E-05 5.6473212E-04 3.7002206E-01 -1.0389195E-01 26 8.8100090E-02 -8.3908270E-06 9.7425126E-06 -2.0308031E-04 9.7598939E-02 -7.1448888E-02 27 4.5571813E-02 5.8083255E-06 -6.1090573E-06 1.0518495E-04 3.2213249E-03 1.4053877E-01 28 2.3515264E-02 -3.8858448E-06 4.2783721E-06 -7.8422307E-05 2.9050384E-03 4.1652066E-01 29 1.3382907E-02 2.0659841E-06 -2.2016838E-06 3.8040412E-05 -7.9699669E-04 4.2155328E-01 30 7.2929722E-03 -5.2723545E-07 5.7145127E-07 -1.0065425E-05 2.7879190E-04 1.5338746E-01 3d- 4d- 1 2.9979831E+04 1.3658956E-05 -5.9019690E-06 2 7.4909828E+03 7.5948281E-05 -3.2965358E-05 3 2.6074558E+03 3.7447034E-04 -1.6195060E-04 4 1.0786242E+03 1.6719346E-03 -7.2845438E-04 5 4.9755191E+02 6.5809332E-03 -2.8647462E-03 6 2.4754548E+02 2.1879899E-02 -9.6276628E-03 7 1.2968520E+02 6.0192883E-02 -2.6631677E-02 8 7.0558038E+01 1.3523550E-01 -6.1058354E-02 9 3.9421192E+01 2.3601502E-01 -1.0533357E-01 10 2.2326888E+01 3.1035112E-01 -1.3431059E-01 11 1.2806416E+01 2.7762485E-01 -8.7728750E-02 12 7.3405419E+00 1.4293045E-01 9.0977278E-02 13 4.1464756E+00 3.4844893E-02 3.1313497E-01 14 2.3093179E+00 2.7706339E-03 3.8789915E-01 15 1.2608824E+00 1.1488642E-04 2.8039254E-01 16 6.1731585E-01 -6.3275629E-05 9.0146458E-02 17 2.6210830E-01 -8.2934502E-06 5.8177897E-03 3d+ 4d+ 1 2.9979831E+04 2.3434125E-06 -1.0044433E-06 2 7.4909828E+03 3.0649391E-05 -1.3331766E-05 3 2.6074558E+03 2.3432008E-04 -1.0102521E-04 4 1.0786242E+03 1.2982332E-03 -5.6509322E-04 5 4.9755191E+02 5.6891864E-03 -2.4711132E-03 6 2.4754548E+02 2.0054552E-02 -8.8098475E-03 7 1.2968520E+02 5.7063799E-02 -2.5194415E-02 8 7.0558038E+01 1.3085662E-01 -5.8997259E-02 9 3.9421192E+01 2.3193205E-01 -1.0350191E-01 10 2.2326888E+01 3.0977986E-01 -1.3449982E-01 11 1.2806416E+01 2.8222336E-01 -9.2120533E-02 12 7.3405419E+00 1.4846565E-01 8.2091612E-02 13 4.1464756E+00 3.7209538E-02 3.0589727E-01 14 2.3093179E+00 3.0575556E-03 3.8884189E-01 15 1.2608824E+00 1.4024578E-04 2.8879415E-01 16 6.1731585E-01 -6.2068905E-05 9.5746524E-02 17 2.6210830E-01 -8.6077504E-06 6.5501697E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.5699365E+07 -5.0236089E-05 1.7561717E-05 -7.9183335E-06 3.6486209E-06 -1.3717647E-06 3.1561399E-07 2 2.0132976E+07 -1.7481467E-04 6.1115992E-05 -2.7556264E-05 1.2697888E-05 -4.7737806E-06 1.0982980E-06 3 6.8949082E+06 -3.4283349E-04 1.1987687E-04 -5.4052872E-05 2.4906483E-05 -9.3641830E-06 2.1545283E-06 4 2.6281843E+06 -6.4377301E-04 2.2517024E-04 -1.0153225E-04 4.6787392E-05 -1.7589429E-05 4.0466976E-06 5 1.0917697E+06 -1.1132015E-03 3.8952368E-04 -1.7565725E-04 8.0939741E-05 -3.0432079E-05 7.0020282E-06 6 4.7806620E+05 -1.9003071E-03 6.6546870E-04 -3.0012150E-04 1.3830800E-04 -5.1995162E-05 1.1961955E-05 7 2.1878850E+05 -3.1299866E-03 1.0974679E-03 -4.9506453E-04 2.2812774E-04 -8.5775870E-05 1.9736430E-05 8 1.0364424E+05 -5.0628087E-03 1.7793859E-03 -8.0292783E-04 3.7007319E-04 -1.3912403E-04 3.2006003E-05 9 5.0650452E+04 -7.9684398E-03 2.8119477E-03 -1.2697171E-03 5.8520105E-04 -2.2005170E-04 5.0634101E-05 10 2.5428361E+04 -1.2260168E-02 4.3588068E-03 -1.9703214E-03 9.0850100E-04 -3.4155414E-04 7.8574002E-05 11 1.3075096E+04 -1.8295983E-02 6.5901031E-03 -2.9851728E-03 1.3767349E-03 -5.1778611E-04 1.1914988E-04 12 6.8705103E+03 -2.6220769E-02 9.6683737E-03 -4.3951000E-03 2.0291060E-03 -7.6300441E-04 1.7552477E-04 13 3.6866410E+03 -3.5359887E-02 1.3576608E-02 -6.2115733E-03 2.8707335E-03 -1.0802459E-03 2.4861162E-04 14 2.0175157E+03 -4.3666225E-02 1.7977641E-02 -8.3154405E-03 3.8538600E-03 -1.4501440E-03 3.3359342E-04 15 1.1236449E+03 -4.6929149E-02 2.1686540E-02 -1.0224154E-02 4.7552746E-03 -1.7922239E-03 4.1262121E-04 16 6.3676184E+02 -4.0114771E-02 2.2149794E-02 -1.0765238E-02 5.0454656E-03 -1.9019461E-03 4.3745399E-04 17 3.6855450E+02 -2.3833127E-02 1.5893214E-02 -8.0530838E-03 3.8010190E-03 -1.4398468E-03 3.3215437E-04 18 2.2135815E+02 -8.1566347E-03 3.2857072E-03 -1.5670853E-03 7.4801872E-04 -2.7529292E-04 6.1879784E-05 19 1.4766616E+02 -1.5969664E-03 -7.3655170E-03 4.8119101E-03 -2.4198420E-03 9.1277796E-04 -2.0792902E-04 20 9.7974350E+01 -3.4971999E-04 -1.7785824E-02 1.3501191E-02 -6.9672281E-03 2.6997747E-03 -6.2605222E-04 21 6.1111253E+01 5.8268149E-06 -2.0660867E-02 1.9655565E-02 -1.0733048E-02 4.1639437E-03 -9.5912589E-04 22 3.6943984E+01 -1.0255520E-05 -1.1007561E-02 1.2591292E-02 -7.1901811E-03 2.8556302E-03 -6.6454469E-04 23 2.2041698E+01 6.6375758E-06 -2.3513761E-03 -3.4587309E-03 2.1516012E-03 -8.6054907E-04 2.0365980E-04 24 1.3605097E+01 -2.6527146E-06 -1.4605093E-04 -1.3508370E-02 1.2658674E-02 -5.5985695E-03 1.3091479E-03 25 8.4755895E+00 2.3444777E-06 -2.8531676E-05 -8.8242950E-03 1.1309933E-02 -5.3071807E-03 1.2622839E-03 26 5.3551064E+00 -1.4636261E-06 8.0843585E-06 -2.4118914E-03 1.8681165E-03 -5.3927375E-04 1.0697080E-04 27 3.4499808E+00 7.6230274E-07 -1.3531295E-06 -3.1015005E-04 -4.9435595E-03 2.6417012E-03 -6.1513519E-04 28 2.1495235E+00 -3.6816034E-07 1.8246385E-06 -3.6611601E-05 -6.4329522E-03 5.0922238E-03 -1.3236381E-03 29 1.2626455E+00 1.2522298E-07 -2.1651386E-07 -3.7148245E-06 -2.4938152E-03 2.9041775E-03 -7.6452600E-04 30 6.3544735E-01 -5.1354633E-08 9.0381672E-08 -3.5892158E-08 -1.9109097E-04 -1.3258047E-03 4.4492776E-04 31 3.5959753E-01 3.3112047E-08 -7.5183086E-08 3.9441769E-07 1.2603370E-05 -2.3973224E-03 7.6096959E-04 32 2.0163270E-01 -1.8278969E-08 2.7578116E-08 -8.2920429E-09 -7.1634381E-06 -1.1745964E-03 5.8730876E-04 33 1.1425591E-01 8.6243087E-09 -1.3649985E-08 3.8122029E-08 1.6728800E-06 -1.9223576E-04 3.8465481E-04 34 4.7993609E-02 -5.0482263E-09 6.6230651E-09 -1.2172479E-08 -6.7947100E-07 -5.9026086E-06 -1.5503457E-04 35 3.0246438E-02 4.1598691E-09 -5.0707602E-09 8.4130006E-09 4.3964932E-07 1.5690674E-06 -5.3886049E-04 36 1.7263225E-02 -1.6932166E-09 1.9098048E-09 -2.9051705E-09 -1.2685093E-07 -6.0057169E-07 -4.0741956E-04 37 9.5516229E-03 3.8596559E-10 -3.9999020E-10 4.7498655E-10 2.0796722E-08 2.9328184E-08 -7.2656637E-05 2p- 3p- 4p- 5p- 6p- 1 3.5984567E+07 -2.1599845E-06 1.0183804E-06 -4.5723454E-07 1.5507092E-07 -2.5631337E-08 2 7.7248482E+06 -7.3122707E-06 3.4493974E-06 -1.5491360E-06 5.2513094E-07 -8.6782966E-08 3 2.0020614E+06 -1.9016666E-05 8.9738727E-06 -4.0297114E-06 1.3668526E-06 -2.2593203E-07 4 5.8834327E+05 -4.6037239E-05 2.1749296E-05 -9.7709431E-06 3.3120258E-06 -5.4732751E-07 5 1.9048249E+05 -1.0873102E-04 5.1414585E-05 -2.3096653E-05 7.8354682E-06 -1.2951955E-06 6 6.6875655E+04 -2.5443707E-04 1.2053790E-04 -5.4183331E-05 1.8367417E-05 -3.0352773E-06 7 2.5282148E+04 -5.8782792E-04 2.7895997E-04 -1.2540567E-04 4.2550192E-05 -7.0336336E-06 8 1.0260875E+04 -1.3223589E-03 6.2959718E-04 -2.8330037E-04 9.6052026E-05 -1.5873091E-05 9 4.4527135E+03 -2.8516926E-03 1.3639783E-03 -6.1415064E-04 2.0844734E-04 -3.4457779E-05 10 2.0510252E+03 -5.7981403E-03 2.7990403E-03 -1.2630685E-03 4.2845366E-04 -7.0806434E-05 11 9.9356520E+02 -1.0896599E-02 5.3457349E-03 -2.4195051E-03 8.2204125E-04 -1.3590191E-04 12 5.0184360E+02 -1.8278836E-02 9.2324022E-03 -4.2055417E-03 1.4289693E-03 -2.3617716E-04 13 2.6222796E+02 -2.5836133E-02 1.3592013E-02 -6.2422815E-03 2.1271336E-03 -3.5176360E-04 14 1.4074022E+02 -2.8369081E-02 1.5699137E-02 -7.3050866E-03 2.4909741E-03 -4.1176305E-04 15 7.7242104E+01 -2.1040411E-02 1.1107585E-02 -5.0787165E-03 1.7316521E-03 -2.8650461E-04 16 4.2874265E+01 -8.5940563E-03 -1.4643954E-03 1.6276585E-03 -6.2791927E-04 1.0509678E-04 17 2.3785835E+01 -1.3691324E-03 -1.3331834E-02 8.7184226E-03 -3.1579479E-03 5.2420615E-04 18 1.3435642E+01 2.5409376E-05 -1.3914989E-02 1.0347545E-02 -3.8962224E-03 6.4989498E-04 19 7.6155577E+00 5.7821242E-05 -5.5347746E-03 2.0278932E-03 -4.4637149E-04 6.8902740E-05 20 4.2605240E+00 4.6308257E-05 -7.6625284E-04 -6.5563265E-03 3.1271375E-03 -5.2871204E-04 21 2.3496710E+00 2.7943201E-05 -3.7818170E-05 -6.7502629E-03 3.6779085E-03 -6.3553714E-04 22 1.2856838E+00 1.8945780E-05 -4.4860182E-06 -2.2692803E-03 1.0295459E-03 -1.6876150E-04 23 6.7127251E-01 1.2021915E-05 -5.3639855E-07 -2.1920848E-04 -1.9742269E-03 3.8454980E-04 24 3.4456225E-01 7.5759646E-06 -3.4429038E-07 -4.9129649E-06 -2.4081966E-03 4.7128157E-04 25 1.7615314E-01 4.2870363E-06 -2.3425396E-07 -7.3183466E-07 -1.1419526E-03 3.2957411E-04 26 8.8100090E-02 3.2024591E-06 -1.6814640E-07 7.5135622E-07 -1.7369426E-04 1.3177246E-04 27 4.5571813E-02 8.3557188E-07 -4.9130563E-08 9.1908228E-09 -3.3111852E-06 -2.8938598E-04 28 2.3515264E-02 2.1151123E-06 -1.1217830E-07 3.5195817E-07 -2.2223605E-06 -5.3315258E-04 29 1.3382907E-02 -8.4944021E-07 4.4781469E-08 -1.3830807E-07 3.4460256E-07 -3.7943047E-04 30 7.2929722E-03 1.3781779E-06 -7.4208084E-08 1.9484424E-07 -1.2962889E-07 -9.3667193E-05 2p+ 3p+ 4p+ 5p+ 6p+ 1 3.5984567E+07 -6.5033032E-08 3.0947798E-08 -1.3907008E-08 4.6694168E-09 -7.9492727E-10 2 7.7248482E+06 -3.8531069E-07 1.8422507E-07 -8.2880634E-08 2.7480573E-08 -4.6640496E-09 3 2.0020614E+06 -1.8202948E-06 8.6763766E-07 -3.9004398E-07 1.3041479E-07 -2.2179514E-08 4 5.8834327E+05 -7.5043806E-06 3.5846803E-06 -1.6123319E-06 5.3609404E-07 -9.1048987E-08 5 1.9048249E+05 -2.7753920E-05 1.3240974E-05 -5.9537215E-06 1.9871528E-06 -3.3780697E-07 6 6.6875655E+04 -9.3123360E-05 4.4490221E-05 -2.0011325E-05 6.6612902E-06 -1.1316496E-06 7 2.5282148E+04 -2.8379801E-04 1.3560887E-04 -6.0995980E-05 2.0345431E-05 -3.4580653E-06 8 1.0260875E+04 -7.8374028E-04 3.7547138E-04 -1.6897867E-04 5.6278240E-05 -9.5618339E-06 9 4.4527135E+03 -1.9606686E-03 9.4274399E-04 -4.2458533E-04 1.4162193E-04 -2.4070206E-05 10 2.0510252E+03 -4.4388651E-03 2.1530593E-03 -9.7144722E-04 3.2373376E-04 -5.5006942E-05 11 9.9356520E+02 -9.0364810E-03 4.4509342E-03 -2.0145641E-03 6.7255178E-04 -1.1431425E-04 12 5.0184360E+02 -1.6167337E-02 8.1932754E-03 -3.7306724E-03 1.2453179E-03 -2.1162278E-04 13 2.6222796E+02 -2.4205168E-02 1.2772310E-02 -5.8653501E-03 1.9636806E-03 -3.3384841E-04 14 1.4074022E+02 -2.8201049E-02 1.5713210E-02 -7.3117763E-03 2.4496921E-03 -4.1637212E-04 15 7.7242104E+01 -2.2471404E-02 1.2454190E-02 -5.7729850E-03 1.9384763E-03 -3.2971053E-04 16 4.2874265E+01 -1.0174387E-02 7.0549606E-04 4.2049642E-04 -1.9751407E-04 3.4517653E-05 17 2.3785835E+01 -2.0020248E-03 -1.1904635E-02 7.7570039E-03 -2.7533139E-03 4.6981961E-04 18 1.3435642E+01 -1.0605593E-04 -1.4221547E-02 1.0555176E-02 -3.8937147E-03 6.6713590E-04 19 7.6155577E+00 -1.1448935E-05 -6.3084260E-03 3.1852816E-03 -9.3208730E-04 1.5553614E-04 20 4.2605240E+00 5.0517146E-06 -1.0039513E-03 -5.7784032E-03 2.6852663E-03 -4.6621231E-04 21 2.3496710E+00 -5.3570861E-07 -5.1366857E-05 -6.9043674E-03 3.6326727E-03 -6.4209758E-04 22 1.2856838E+00 7.1311262E-07 -5.0625307E-06 -2.6282312E-03 1.3787889E-03 -2.3947329E-04 23 6.7127251E-01 -2.2139022E-07 4.0310701E-07 -2.9976750E-04 -1.6516576E-03 3.2825090E-04 24 3.4456225E-01 9.9696182E-08 -4.2287879E-08 -8.3469255E-06 -2.3603698E-03 4.6503306E-04 25 1.7615314E-01 -4.6501577E-08 5.4276929E-08 -1.9261215E-06 -1.2670642E-03 3.5575139E-04 26 8.8100090E-02 2.2440742E-08 -2.1835395E-08 4.8670382E-07 -2.3635018E-04 1.7302308E-04 27 4.5571813E-02 -1.1562544E-08 9.4238856E-09 -1.7967340E-07 -5.6120097E-06 -2.4477230E-04 28 2.3515264E-02 5.8332830E-09 -4.5262621E-09 9.5719261E-08 -3.6335881E-06 -5.2111268E-04 29 1.3382907E-02 -2.4847817E-09 1.6193924E-09 -3.4574110E-08 7.5170305E-07 -3.9787646E-04 30 7.2929722E-03 5.1450194E-10 -2.7108467E-10 6.6445644E-09 -1.9409849E-07 -1.0687181E-04 3d- 4d- 1 2.9979831E+04 -4.7710972E-06 2.0526339E-06 2 7.4909828E+03 -2.9462215E-05 1.2825218E-05 3 2.6074558E+03 -1.2771298E-04 5.5187669E-05 4 1.0786242E+03 -4.4424846E-04 1.9366316E-04 5 4.9755191E+02 -1.2990806E-03 5.6541230E-04 6 2.4754548E+02 -3.1814571E-03 1.4000768E-03 7 1.2968520E+02 -6.4715757E-03 2.8632158E-03 8 7.0558038E+01 -1.0838654E-02 4.8942488E-03 9 3.9421192E+01 -1.4215753E-02 6.3462776E-03 10 2.2326888E+01 -1.4107684E-02 6.1077484E-03 11 1.2806416E+01 -9.5691244E-03 3.0267400E-03 12 7.3405419E+00 -3.7278662E-03 -2.3766165E-03 13 4.1464756E+00 -6.7898141E-04 -6.1525918E-03 14 2.3093179E+00 -3.7746214E-05 -5.6892337E-03 15 1.2608824E+00 4.6407055E-07 -3.0388133E-03 16 6.1731585E-01 1.1417802E-06 -6.8348698E-04 17 2.6210830E-01 4.7965663E-07 -2.8562698E-05 3d+ 4d+ 1 2.9979831E+04 -2.7944045E-06 1.1937305E-06 2 7.4909828E+03 -2.1573760E-05 9.3841551E-06 3 2.6074558E+03 -1.0519546E-04 4.5300529E-05 4 1.0786242E+03 -3.9045049E-04 1.6983911E-04 5 4.9755191E+02 -1.1891721E-03 5.1608338E-04 6 2.4754548E+02 -2.9959038E-03 1.3152063E-03 7 1.2968520E+02 -6.2169803E-03 2.7430764E-03 8 7.0558038E+01 -1.0564463E-02 4.7603963E-03 9 3.9421192E+01 -1.4030204E-02 6.2582083E-03 10 2.2326888E+01 -1.4120459E-02 6.1286703E-03 11 1.2806416E+01 -9.7509512E-03 3.1830983E-03 12 7.3405419E+00 -3.8848877E-03 -2.1447079E-03 13 4.1464756E+00 -7.3191235E-04 -6.0117988E-03 14 2.3093179E+00 -4.4864762E-05 -5.7040973E-03 15 1.2608824E+00 -1.5283652E-06 -3.1306210E-03 16 6.1731585E-01 4.7353232E-07 -7.2625612E-04 17 2.6210830E-01 4.1903589E-08 -3.2374370E-05 ** Ba 138 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.3738827E+07 3.3895839E-05 -1.1916725E-05 5.3945400E-06 -2.5107253E-06 -9.8828624E-07 -2.7479920E-07 2 1.9480305E+07 8.4065193E-05 -2.9620156E-05 1.3412855E-05 -6.2430579E-06 -2.4574122E-06 -6.8330178E-07 3 6.5601038E+06 1.8015278E-04 -6.3628960E-05 2.8823780E-05 -1.3417118E-05 -5.2815616E-06 -1.4685766E-06 4 2.4310816E+06 3.6215546E-04 -1.2838537E-04 5.8188174E-05 -2.7089166E-05 -1.0663189E-05 -2.9650019E-06 5 9.7005239E+05 7.2935150E-04 -2.5967057E-04 1.1776959E-04 -5.4834114E-05 -2.1586746E-05 -6.0023878E-06 6 4.0547717E+05 1.4684453E-03 -5.2571155E-04 2.3860738E-04 -1.1111700E-04 -4.3741052E-05 -1.2162766E-05 7 1.7657476E+05 2.9836861E-03 -1.0748091E-03 4.8830751E-04 -2.2744199E-04 -8.9548130E-05 -2.4899871E-05 8 7.9615901E+04 6.0952475E-03 -2.2123311E-03 1.0061194E-03 -4.6874456E-04 -1.8453030E-04 -5.1311931E-05 9 3.7071497E+04 1.2469436E-02 -4.5680775E-03 2.0805902E-03 -9.6960712E-04 -3.8181566E-04 -1.0616948E-04 10 1.7760868E+04 2.5321112E-02 -9.4040180E-03 4.2913205E-03 -2.0007986E-03 -7.8773322E-04 -2.1904951E-04 11 8.7290025E+03 5.0217792E-02 -1.9061593E-02 8.7292003E-03 -4.0727819E-03 -1.6043210E-03 -4.4611866E-04 12 4.3964909E+03 9.4357149E-02 -3.7225458E-02 1.7144946E-02 -8.0100134E-03 -3.1546762E-03 -8.7730300E-04 13 2.2743647E+03 1.6022220E-01 -6.7620482E-02 3.1488710E-02 -1.4744934E-02 -5.8137786E-03 -1.6168159E-03 14 1.2130659E+03 2.3028940E-01 -1.0921366E-01 5.1800002E-02 -2.4358640E-02 -9.6037619E-03 -2.6713911E-03 15 6.6840859E+02 2.5684570E-01 -1.4553419E-01 7.1255524E-02 -3.3731893E-02 -1.3341703E-02 -3.7113703E-03 16 3.7928483E+02 1.9705849E-01 -1.3530330E-01 6.8818235E-02 -3.2891726E-02 -1.2982399E-02 -3.6137847E-03 17 2.2023295E+02 8.6297548E-02 -1.8460618E-02 7.1019881E-03 -3.1278772E-03 -1.3200741E-03 -3.6398567E-04 18 1.3059900E+02 1.5853727E-02 1.9866440E-01 -1.3932628E-01 7.1105452E-02 2.8864391E-02 8.0420085E-03 19 8.5547900E+01 1.2480503E-03 2.7106573E-01 -2.2222202E-01 1.1938446E-01 4.7742067E-02 1.3353707E-02 20 6.0285506E+01 1.5482176E-04 3.3600469E-01 -3.3746015E-01 1.8611364E-01 7.6987812E-02 2.1495260E-02 21 3.7711333E+01 5.9989298E-05 2.8090386E-01 -3.1128981E-01 1.8308171E-01 7.5089554E-02 2.1071509E-02 22 2.1439918E+01 -8.7486188E-05 7.2844713E-02 1.8324147E-01 -1.2785060E-01 -5.2484541E-02 -1.4778160E-02 23 1.3289959E+01 3.5682565E-06 -7.6259652E-04 6.2353713E-01 -6.2499933E-01 -2.9996624E-01 -8.5730209E-02 24 8.1148761E+00 -2.4016355E-05 3.4697889E-03 4.4184531E-01 -5.9903006E-01 -2.8484497E-01 -8.1394216E-02 25 4.9238606E+00 1.5842037E-05 -1.7393014E-03 1.1772189E-01 8.5539240E-02 5.6949421E-02 1.6413176E-02 26 2.8662150E+00 -3.5779191E-06 6.9813904E-04 1.1050127E-02 7.3884004E-01 5.1361793E-01 1.5646286E-01 27 1.6600959E+00 4.6910296E-06 -4.9778529E-04 1.3586444E-03 5.5628105E-01 6.1596406E-01 2.0388922E-01 28 8.8246031E-01 -2.6098841E-06 2.9412852E-04 3.0096811E-06 1.0141065E-01 3.0081319E-02 -5.2211424E-03 29 5.3157502E-01 1.5677339E-06 -1.9747121E-04 -5.9328773E-05 -5.2551386E-03 -5.9371533E-01 -2.2139237E-01 30 2.9709799E-01 -9.9437117E-07 1.0826115E-04 -6.6802446E-05 4.4003712E-03 -6.1364230E-01 -3.4652943E-01 31 1.6274435E-01 4.0509635E-07 -4.8535315E-05 1.1556507E-06 -1.1440223E-03 -1.7583122E-01 -2.3439820E-01 32 7.2825347E-02 -2.1362833E-07 2.4846419E-05 -5.6079546E-06 6.0299297E-04 -5.9260545E-03 2.2744276E-01 33 3.9645198E-02 1.5333308E-07 -1.7578624E-05 4.9968747E-06 -4.2198309E-04 5.3911117E-04 5.5808251E-01 34 2.2044152E-02 -6.9664361E-08 8.2656135E-06 -1.2525888E-06 1.8480827E-04 -9.4853395E-06 4.0418130E-01 35 1.2198620E-02 1.7622758E-08 -2.0166148E-06 5.9563814E-07 -4.7638715E-05 2.6376334E-05 8.0206918E-02 2p- 3p- 4p- 5p- 6p- 1 3.7639205E+07 8.9095304E-06 -4.2188562E-06 1.9174387E-06 -6.9292546E-07 1.6554196E-07 2 8.2877554E+06 2.7728331E-05 -1.3130527E-05 5.9677787E-06 -2.1566116E-06 5.1521750E-07 3 2.1871636E+06 6.7653657E-05 -3.2038651E-05 1.4561625E-05 -5.2623575E-06 1.2571984E-06 4 6.4936049E+05 1.5163912E-04 -7.1825767E-05 3.2646272E-05 -1.1797492E-05 2.8184178E-06 5 2.1206356E+05 3.2364009E-04 -1.5334670E-04 6.9703915E-05 -2.5191325E-05 6.0184117E-06 6 7.5072371E+04 6.8030027E-04 -3.2264862E-04 1.4668932E-04 -5.3009294E-05 1.2663641E-05 7 2.8518804E+04 1.4526111E-03 -6.9003649E-04 3.1382198E-04 -1.1343889E-04 2.7102904E-05 8 1.1571701E+04 3.2444186E-03 -1.5466781E-03 7.0392901E-04 -2.5439863E-04 6.0772137E-05 9 4.9984566E+03 7.6677653E-03 -3.6742983E-03 1.6740382E-03 -6.0543052E-04 1.4466557E-04 10 2.2878547E+03 1.8749738E-02 -9.0736550E-03 4.1424824E-03 -1.4977479E-03 3.5778604E-04 11 1.1021215E+03 4.5183241E-02 -2.2208326E-02 1.0171809E-02 -3.6830878E-03 8.8021788E-04 12 5.5459389E+02 1.0082670E-01 -5.0985964E-02 2.3492697E-02 -8.5078139E-03 2.0325849E-03 13 2.8929935E+02 1.9319545E-01 -1.0154626E-01 4.7177880E-02 -1.7134668E-02 4.0966573E-03 14 1.5522669E+02 2.9183928E-01 -1.6130191E-01 7.5865960E-02 -2.7571962E-02 6.5882413E-03 15 8.5251584E+01 3.0273537E-01 -1.6266215E-01 7.5791616E-02 -2.7585756E-02 6.6008717E-03 16 4.7606138E+01 1.7783706E-01 -1.1693029E-03 -1.4862087E-02 6.7535752E-03 -1.6619123E-03 17 2.6987769E+01 4.7228806E-02 2.8398725E-01 -1.8755130E-01 7.2346903E-02 -1.7372419E-02 18 1.5561376E+01 4.5039238E-03 4.5468545E-01 -3.3792949E-01 1.3607769E-01 -3.2925803E-02 19 9.0000063E+00 2.5020354E-04 2.9521548E-01 -1.7138141E-01 5.8302403E-02 -1.3686985E-02 20 5.0785483E+00 -8.1916156E-05 7.2315390E-02 3.0771298E-01 -1.6142845E-01 3.9771483E-02 21 2.8045011E+00 -8.1758767E-05 4.4606466E-03 5.6566193E-01 -3.2202128E-01 8.1286825E-02 22 1.5399218E+00 -7.5046951E-06 9.6619875E-04 3.0602597E-01 -1.7996213E-01 4.4444318E-02 23 8.2432822E-01 -9.1930881E-06 -2.8567372E-04 5.0183351E-02 2.5559365E-01 -7.5830330E-02 24 4.3258465E-01 5.3034392E-06 1.6138445E-04 2.6513118E-03 5.2190128E-01 -1.5626389E-01 25 2.2993722E-01 -3.5423389E-06 -1.2326748E-04 1.9479613E-04 3.5255820E-01 -1.5960094E-01 26 1.2266900E-01 2.4356126E-06 8.3626423E-05 1.2574673E-05 8.4849743E-02 -3.1601139E-02 27 6.6963726E-02 -1.5471451E-06 -5.0447401E-05 -7.1672269E-05 7.6844193E-03 2.6882440E-01 28 3.4802163E-02 7.9407121E-07 2.7097290E-05 1.3854986E-05 2.1389135E-03 4.8913906E-01 29 1.8303292E-02 -3.6135483E-07 -1.1843916E-05 -1.5573179E-05 2.4546426E-04 3.3613747E-01 30 9.5278206E-03 9.2584334E-08 3.1171636E-06 2.8557790E-06 8.1153037E-05 5.6046588E-02 2p+ 3p+ 4p+ 5p+ 6p+ 1 3.7639205E+07 2.3193855E-08 -1.1116725E-08 5.0645512E-09 -1.8090304E-09 4.3760540E-10 2 8.2877554E+06 1.3239152E-07 -6.3626890E-08 2.8978490E-08 -1.0314172E-08 2.4919911E-09 3 2.1871636E+06 6.8423493E-07 -3.2843265E-07 1.4964992E-07 -5.3423499E-08 1.2920577E-08 4 6.4936049E+05 3.2552647E-06 -1.5663410E-06 7.1364440E-07 -2.5414817E-07 6.1415271E-08 5 2.1206356E+05 1.4692601E-05 -7.0676846E-06 3.2215359E-06 -1.1497331E-06 2.7803372E-07 6 7.5072371E+04 6.3655548E-05 -3.0693244E-05 1.3991201E-05 -4.9845342E-06 1.2046489E-06 7 2.8518804E+04 2.6297319E-04 -1.2686330E-04 5.7856673E-05 -2.0645634E-05 4.9922625E-06 8 1.1571701E+04 1.0181645E-03 -4.9272698E-04 2.2478398E-04 -8.0109372E-05 1.9362171E-05 9 4.9984566E+03 3.6234672E-03 -1.7592271E-03 8.0334215E-04 -2.8670007E-04 6.9324818E-05 10 2.2878547E+03 1.1666431E-02 -5.7124574E-03 2.6124599E-03 -9.3154475E-04 2.2516744E-04 11 1.1021215E+03 3.3484410E-02 -1.6626795E-02 7.6282279E-03 -2.7248247E-03 6.5892667E-04 12 5.5459389E+02 8.3745730E-02 -4.2733046E-02 1.9712995E-02 -7.0406138E-03 1.7020671E-03 13 2.8929935E+02 1.7431320E-01 -9.2418237E-02 4.2997480E-02 -1.5402986E-02 3.7260215E-03 14 1.5522669E+02 2.8274315E-01 -1.5814568E-01 7.4491119E-02 -2.6702262E-02 6.4568877E-03 15 8.5251584E+01 3.1606998E-01 -1.7835289E-01 8.4168726E-02 -3.0275080E-02 7.3289453E-03 16 4.7606138E+01 2.0355526E-01 -3.9996795E-02 7.0574745E-03 -1.4994701E-03 3.2828857E-04 17 2.6987769E+01 6.1391642E-02 2.4545297E-01 -1.6214040E-01 6.1542166E-02 -1.4952287E-02 18 1.5561376E+01 6.6808851E-03 4.5615797E-01 -3.3723715E-01 1.3342142E-01 -3.2624107E-02 19 9.0000063E+00 3.8437220E-04 3.3053453E-01 -2.1834944E-01 7.8524152E-02 -1.8895529E-02 20 5.0785483E+00 -1.1559090E-04 9.2425389E-02 2.5164278E-01 -1.3046482E-01 3.2507166E-02 21 2.8045011E+00 -8.0419229E-05 6.8257136E-03 5.6660675E-01 -3.1263916E-01 7.9399297E-02 22 1.5399218E+00 -1.8673063E-05 1.1979923E-03 3.4760073E-01 -2.1698118E-01 5.5041496E-02 23 8.2432822E-01 -4.4783301E-06 -3.4514424E-04 6.6778847E-02 2.0132230E-01 -6.0323675E-02 24 4.3258465E-01 2.1598937E-06 1.9984055E-04 3.8607477E-03 5.0750066E-01 -1.4988643E-01 25 2.2993722E-01 -1.3093349E-06 -1.5412431E-04 3.1216433E-04 3.8896900E-01 -1.7013323E-01 26 1.2266900E-01 9.0760253E-07 1.0510377E-04 -2.0691516E-05 1.1117557E-01 -6.0348029E-02 27 6.6963726E-02 -6.1304407E-07 -6.3525645E-05 -7.0022477E-05 1.1873399E-02 2.3541354E-01 28 3.4802163E-02 2.9971334E-07 3.4161216E-05 7.4112156E-06 2.9370652E-03 4.8415517E-01 29 1.8303292E-02 -1.4341279E-07 -1.4941551E-05 -1.5340906E-05 3.0410779E-04 3.7013578E-01 30 9.5278206E-03 3.5441984E-08 3.9375697E-06 2.3595075E-06 1.2969933E-04 7.1898626E-02 3d- 4d- 1 3.4145262E+04 1.2678053E-05 -5.6060537E-06 2 8.4510333E+03 6.9702460E-05 -3.0930135E-05 3 2.9218443E+03 3.3807278E-04 -1.4965059E-04 4 1.2045901E+03 1.4936042E-03 -6.6524122E-04 5 5.5433477E+02 5.8792365E-03 -2.6187910E-03 6 2.7520883E+02 1.9749362E-02 -8.8820739E-03 7 1.4392116E+02 5.5196418E-02 -2.4975451E-02 8 7.8152800E+01 1.2669964E-01 -5.8452836E-02 9 4.3616053E+01 2.2710735E-01 -1.0407678E-01 10 2.4694140E+01 3.0728741E-01 -1.3670346E-01 11 1.4172258E+01 2.8596519E-01 -9.8897559E-02 12 8.1466177E+00 1.5504118E-01 7.4823187E-02 13 4.6303004E+00 4.0787973E-02 3.0185553E-01 14 2.5988068E+00 3.6581872E-03 3.9335550E-01 15 1.4336191E+00 1.3674638E-04 2.8769096E-01 16 7.2563872E-01 -6.8867123E-05 9.7071877E-02 17 3.1619082E-01 -9.6906203E-06 6.9155632E-03 3d+ 4d+ 1 3.4145262E+04 1.9947970E-06 -8.7666530E-07 2 8.4510333E+03 2.6384134E-05 -1.1730256E-05 3 2.9218443E+03 2.0348468E-04 -8.9864193E-05 4 1.2045901E+03 1.1343625E-03 -5.0488260E-04 5 5.5433477E+02 5.0176487E-03 -2.2312504E-03 6 2.7520883E+02 1.7961312E-02 -8.0671779E-03 7 1.4392116E+02 5.2081047E-02 -2.3527350E-02 8 7.8152800E+01 1.2223222E-01 -5.6326899E-02 9 4.3616053E+01 2.2271707E-01 -1.0209367E-01 10 2.4694140E+01 3.0624455E-01 -1.3668924E-01 11 1.4172258E+01 2.9037289E-01 -1.0320864E-01 12 8.1466177E+00 1.6092101E-01 6.5740985E-02 13 4.6303004E+00 4.3531913E-02 2.9396693E-01 14 2.5988068E+00 4.0431220E-03 3.9397867E-01 15 1.4336191E+00 1.6509514E-04 2.9605795E-01 16 7.2563872E-01 -6.6686297E-05 1.0307537E-01 17 3.1619082E-01 -1.0274361E-05 7.7592155E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 6s+ 1 7.3738827E+07 -5.4921197E-05 1.9274707E-05 -8.7233168E-06 4.0597648E-06 1.5980680E-06 4.4435065E-07 2 1.9480305E+07 -1.9197271E-04 6.7379482E-05 -3.0493291E-05 1.4191480E-05 5.5857478E-06 1.5531577E-06 3 6.5601038E+06 -3.8634154E-04 1.3562097E-04 -6.1382187E-05 2.8566985E-05 1.1245256E-05 3.1267931E-06 4 2.4310816E+06 -7.4814337E-04 2.6272386E-04 -1.1890550E-04 5.5339307E-05 2.1780836E-05 6.0563407E-06 5 9.7005239E+05 -1.3495957E-03 4.7414476E-04 -2.1462837E-04 9.9889484E-05 3.9322449E-05 1.0933760E-05 6 4.0547717E+05 -2.3913467E-03 8.4098902E-04 -3.8069882E-04 1.7718832E-04 6.9737677E-05 1.9391216E-05 7 1.7657476E+05 -4.0911194E-03 1.4410257E-03 -6.5256943E-04 3.0373567E-04 1.1957422E-04 3.3248078E-05 8 7.9615901E+04 -6.8321037E-03 2.4143312E-03 -1.0937086E-03 5.0912712E-04 2.0038235E-04 5.5718638E-05 9 3.7071497E+04 -1.1070716E-02 3.9346315E-03 -1.7843095E-03 8.3074791E-04 3.2708148E-04 9.0946836E-05 10 1.7760868E+04 -1.7406356E-02 6.2561730E-03 -2.8414632E-03 1.3234778E-03 5.2093500E-04 1.4485523E-04 11 8.7290025E+03 -2.6239760E-02 9.6262890E-03 -4.3871600E-03 2.0447884E-03 8.0530951E-04 2.2392718E-04 12 4.3964909E+03 -3.7051956E-02 1.4125451E-02 -6.4746831E-03 3.0218367E-03 1.1898356E-03 3.3087861E-04 13 2.2743647E+03 -4.7042215E-02 1.9199670E-02 -8.9001246E-03 4.1635202E-03 1.6413202E-03 4.5643764E-04 14 1.2130659E+03 -5.0664700E-02 2.3268839E-02 -1.0990400E-02 5.1635958E-03 2.0354048E-03 5.6615514E-04 15 6.6840859E+02 -4.2631963E-02 2.3449227E-02 -1.1441381E-02 5.4123349E-03 2.1403895E-03 5.9539560E-04 16 3.7928483E+02 -2.4882251E-02 1.6667942E-02 -8.4623933E-03 4.0431121E-03 1.5957118E-03 4.4417728E-04 17 2.2023295E+02 -8.3468644E-03 1.8932813E-03 -7.7977999E-04 3.5130114E-04 1.4703125E-04 4.0614236E-05 18 1.3059900E+02 -1.1863823E-03 -1.4239258E-02 9.9283077E-03 -5.0609373E-03 -2.0542010E-03 -5.7230158E-04 19 8.5547900E+01 -7.2333350E-05 -1.5851209E-02 1.2932061E-02 -6.9410415E-03 -2.7749957E-03 -7.7616221E-04 20 6.0285506E+01 -9.8925595E-06 -1.6528252E-02 1.6531679E-02 -9.1122456E-03 -3.7690581E-03 -1.0523182E-03 21 3.7711333E+01 -1.3106382E-06 -1.0949814E-02 1.2102524E-02 -7.1164380E-03 -2.9186033E-03 -8.1900162E-04 22 2.1439918E+01 1.9833159E-06 -2.1416244E-03 -5.3389017E-03 3.7176072E-03 1.5248925E-03 4.2933173E-04 23 1.3289959E+01 3.7995271E-07 1.7178337E-05 -1.4370621E-02 1.4389769E-02 6.9050999E-03 1.9734256E-03 24 8.1148761E+00 1.2271477E-07 -6.2375347E-05 -7.9615792E-03 1.0786396E-02 5.1290483E-03 1.4656282E-03 25 4.9238606E+00 -3.2808874E-08 2.4276696E-05 -1.6528824E-03 -1.1964360E-03 -7.9648207E-04 -2.2953309E-04 26 2.8662150E+00 -7.2539243E-08 -7.3756657E-06 -1.1824138E-04 -7.9052456E-03 -5.4942990E-03 -1.6736635E-03 27 1.6600959E+00 2.5442280E-08 3.9940927E-06 -1.1123296E-05 -4.5305066E-03 -5.0156748E-03 -1.6602121E-03 28 8.8246031E-01 -2.5598250E-08 -1.7042397E-06 1.6885222E-08 -6.0218294E-04 -1.7876418E-04 3.0910109E-05 29 5.3157502E-01 2.1554481E-08 8.7892380E-07 2.4979808E-07 2.4218995E-05 2.7356351E-03 1.0200767E-03 30 2.9709799E-01 -1.1667193E-08 -3.5604682E-07 2.4253108E-07 -1.5160284E-05 2.1138327E-03 1.1936660E-03 31 1.6274435E-01 6.0422186E-09 1.1557385E-07 -8.6839507E-09 2.9171227E-06 4.4829351E-04 5.9759551E-04 32 7.2825347E-02 -3.3019969E-09 -3.8020541E-08 1.2520990E-08 -1.0284728E-06 1.0105542E-05 -3.8788872E-04 33 3.9645198E-02 2.4825999E-09 1.8893467E-08 -8.4388097E-09 5.3100965E-07 -6.7745342E-07 -7.0224694E-04 34 2.2044152E-02 -1.2859678E-09 -6.1079129E-09 2.2593929E-09 -1.7339580E-07 8.4374919E-09 -3.7924514E-04 35 1.2198620E-02 3.4760798E-10 9.6498672E-10 -7.0404167E-10 3.3244776E-08 -1.8288220E-08 -5.5984053E-05 2p- 3p- 4p- 5p- 6p- 1 3.7639205E+07 -2.2290055E-06 1.0556030E-06 -4.7977577E-07 1.7342519E-07 -4.1436455E-08 2 8.2877554E+06 -7.5097255E-06 3.5590999E-06 -1.6178685E-06 5.8451303E-07 -1.3962351E-07 3 2.1871636E+06 -1.9352568E-05 9.1725870E-06 -4.1696967E-06 1.5074195E-06 -3.6018436E-07 4 6.4936049E+05 -4.6377988E-05 2.2013171E-05 -1.0009663E-05 3.6161823E-06 -8.6376643E-07 5 2.1206356E+05 -1.0773586E-04 5.1165551E-05 -2.3268458E-05 8.4133601E-06 -2.0103929E-06 6 7.5072371E+04 -2.4808973E-04 1.1808437E-04 -5.3725117E-05 1.9410296E-05 -4.6363058E-06 7 2.8518804E+04 -5.6702123E-04 2.7024753E-04 -1.2298957E-04 4.4477685E-05 -1.0628323E-05 8 1.1571701E+04 -1.2717193E-03 6.0828432E-04 -2.7703147E-04 1.0010735E-04 -2.3911857E-05 9 4.9984566E+03 -2.7494982E-03 1.3204138E-03 -6.0185905E-04 2.1772286E-04 -5.2028562E-05 10 2.2878547E+03 -5.6189225E-03 2.7233603E-03 -1.2436960E-03 4.4964715E-04 -1.0740843E-04 11 1.1021215E+03 -1.0617888E-02 5.2233707E-03 -2.3928019E-03 8.6648777E-04 -2.0708782E-04 12 5.5459389E+02 -1.7962224E-02 9.0908969E-03 -4.1894274E-03 1.5171738E-03 -3.6245971E-04 13 2.8929935E+02 -2.5743068E-02 1.3547588E-02 -6.2955646E-03 2.2866616E-03 -5.4671728E-04 14 1.5522669E+02 -2.8992925E-02 1.6058859E-02 -7.5559003E-03 2.7461795E-03 -6.5619070E-04 15 8.5251584E+01 -2.2436354E-02 1.2110576E-02 -5.6490819E-03 2.0565969E-03 -4.9213022E-04 16 4.7606138E+01 -9.7840639E-03 3.7299541E-05 8.3757939E-04 -3.7959351E-04 9.3390250E-05 17 2.6987769E+01 -1.8431177E-03 -1.2038828E-02 7.9379952E-03 -3.0612577E-03 7.3506994E-04 18 1.5561376E+01 -3.7087391E-05 -1.4643602E-02 1.0873429E-02 -4.3779768E-03 1.0592977E-03 19 9.0000063E+00 6.7118747E-05 -7.2356036E-03 4.2036260E-03 -1.4310945E-03 3.3600365E-04 20 5.0785483E+00 5.2121862E-05 -1.3334154E-03 -5.6495476E-03 2.9642165E-03 -7.3030516E-04 21 2.8045011E+00 3.3736160E-05 -6.2785081E-05 -7.7245209E-03 4.3977768E-03 -1.1101257E-03 22 1.5399218E+00 2.1643935E-05 -1.0881496E-05 -3.0958431E-03 1.8213476E-03 -4.4982752E-04 23 8.2432822E-01 1.3865103E-05 1.3662059E-06 -3.6981405E-04 -1.8935979E-03 5.6176277E-04 24 4.3258465E-01 9.0362019E-06 -1.3271524E-06 -1.2968367E-05 -2.8007942E-03 8.3856921E-04 25 2.2993722E-01 4.7526860E-06 2.2218643E-07 -7.8724777E-08 -1.3794418E-03 6.2442531E-04 26 1.2266900E-01 4.0553110E-06 -4.4526721E-07 5.2860498E-07 -2.4256762E-04 9.0335391E-05 27 6.6963726E-02 1.0148897E-06 4.8689591E-08 3.0003730E-07 -1.6252140E-05 -5.6754586E-04 28 3.4802163E-02 2.6345901E-06 -1.7741197E-07 3.4820908E-07 -3.3236997E-06 -7.4446063E-04 29 1.8303292E-02 -5.7816999E-07 4.2344320E-08 -6.3110824E-08 -2.5619466E-07 -3.7102980E-04 30 9.5278206E-03 1.5905221E-06 -8.5818988E-08 2.2203820E-07 -1.0620140E-07 -4.4619368E-05 2p+ 3p+ 4p+ 5p+ 6p+ 1 3.7639205E+07 -6.4625212E-08 3.0839911E-08 -1.4058778E-08 5.0532133E-09 -1.2249592E-09 2 8.2877554E+06 -3.7473365E-07 1.8038815E-07 -8.2107245E-08 2.9109973E-08 -7.0239075E-09 3 2.1871636E+06 -1.7373971E-06 8.3154379E-07 -3.7888136E-07 1.3556489E-07 -3.2812278E-08 4 6.4936049E+05 -7.0961881E-06 3.4097527E-06 -1.5525755E-06 5.5212906E-07 -1.3336124E-07 5 2.1206356E+05 -2.5903967E-05 1.2416312E-05 -5.6563788E-06 2.0199529E-06 -4.8859070E-07 6 7.5072371E+04 -8.6129621E-05 4.1376525E-05 -1.8844815E-05 6.7099411E-06 -1.6213942E-06 7 2.8518804E+04 -2.6193621E-04 1.2576714E-04 -5.7304262E-05 2.0449240E-05 -4.9450452E-06 8 1.1571701E+04 -7.2820198E-04 3.5067258E-04 -1.5981137E-04 5.6936133E-05 -1.3760450E-05 9 4.9984566E+03 -1.8423815E-03 8.8986939E-04 -4.0593087E-04 1.4485074E-04 -3.5025365E-05 10 2.2878547E+03 -4.2218328E-03 2.0567781E-03 -9.3963607E-04 3.3497298E-04 -8.0964985E-05 11 1.1021215E+03 -8.6857623E-03 4.2918733E-03 -1.9671357E-03 7.0254983E-04 -1.6989118E-04 12 5.5459389E+02 -1.5725988E-02 7.9881931E-03 -3.6816264E-03 1.3146659E-03 -3.1781321E-04 13 2.8929935E+02 -2.3932574E-02 1.2637588E-02 -5.8750294E-03 2.1043178E-03 -5.0903383E-04 14 1.5522669E+02 -2.8643128E-02 1.5965384E-02 -7.5152429E-03 2.6935837E-03 -6.5132786E-04 15 8.5251584E+01 -2.3834193E-02 1.3415663E-02 -6.3295162E-03 2.2766128E-03 -5.5111726E-04 16 4.7606138E+01 -1.1495414E-02 2.2759549E-03 -4.1369656E-04 9.0707785E-05 -2.0014949E-05 17 2.6987769E+01 -2.6128685E-03 -1.0382472E-02 6.8534476E-03 -2.6009071E-03 6.3190533E-04 18 1.5561376E+01 -2.1589581E-04 -1.4680860E-02 1.0846295E-02 -4.2906937E-03 1.0491476E-03 19 9.0000063E+00 -9.4520820E-06 -8.0960546E-03 5.3470376E-03 -1.9232493E-03 4.6281039E-04 20 5.0785483E+00 2.1462826E-06 -1.7007154E-03 -4.6245209E-03 2.3973085E-03 -5.9731581E-04 21 2.8045011E+00 1.0899418E-06 -9.3411195E-05 -7.7416494E-03 4.2710870E-03 -1.0846912E-03 22 1.5399218E+00 1.9576442E-07 -1.2090577E-05 -3.5198192E-03 2.1969448E-03 -5.5729895E-04 23 8.2432822E-01 2.9124826E-08 2.5318685E-06 -4.9470972E-04 -1.4911898E-03 4.4680972E-04 24 4.3258465E-01 -8.9741029E-09 -1.0560169E-06 -2.0741909E-05 -2.7232649E-03 8.0428433E-04 25 2.2993722E-01 3.3286210E-09 5.9174995E-07 -1.2064643E-06 -1.5217655E-03 6.6559974E-04 26 1.2266900E-01 -1.3740731E-09 -2.9266540E-07 4.9120074E-08 -3.1768739E-04 1.7244682E-04 27 6.6963726E-02 5.3739226E-10 1.2932648E-07 1.5403173E-07 -2.5070551E-05 -4.9701493E-04 28 3.4802163E-02 -5.0536908E-11 -4.9413852E-08 -1.4580150E-08 -4.4690643E-06 -7.3689916E-04 29 1.8303292E-02 -3.1294641E-11 1.5280984E-08 1.8471227E-08 -3.3626773E-07 -4.0855120E-04 30 9.5278206E-03 2.5671306E-11 -2.7903042E-09 -2.3152756E-09 -1.0311974E-07 -5.7258356E-05 3d- 4d- 1 3.4145262E+04 -4.3797714E-06 1.9302685E-06 2 8.4510333E+03 -2.7159467E-05 1.2082248E-05 3 2.9218443E+03 -1.1810545E-04 5.2248159E-05 4 1.2045901E+03 -4.1206749E-04 1.8362457E-04 5 5.5433477E+02 -1.2137585E-03 5.4057873E-04 6 2.7520883E+02 -3.0132970E-03 1.3553405E-03 7 1.4392116E+02 -6.2360432E-03 2.8216739E-03 8 7.8152800E+01 -1.0673218E-02 4.9246444E-03 9 4.3616053E+01 -1.4378742E-02 6.5912698E-03 10 2.4694140E+01 -1.4685046E-02 6.5355352E-03 11 1.4172258E+01 -1.0367225E-02 3.5887294E-03 12 8.1466177E+00 -4.2600522E-03 -2.0586184E-03 13 4.6303004E+00 -8.4043881E-04 -6.2670253E-03 14 2.5988068E+00 -5.3611668E-05 -6.1200634E-03 15 1.4336191E+00 4.3606273E-07 -3.3245682E-03 16 7.2563872E-01 1.3119690E-06 -7.9797203E-04 17 3.1619082E-01 6.1985049E-07 -3.7287452E-05 3d+ 4d+ 1 3.4145262E+04 -2.4747356E-06 1.0843492E-06 2 8.4510333E+03 -1.9454796E-05 8.6480663E-06 3 2.9218443E+03 -9.5934626E-05 4.2317175E-05 4 1.2045901E+03 -3.5881979E-04 1.5958285E-04 5 5.5433477E+02 -1.1038236E-03 4.9041221E-04 6 2.7520883E+02 -2.8243138E-03 1.2675995E-03 7 1.4392116E+02 -5.9713687E-03 2.6956483E-03 8 7.8152800E+01 -1.0379799E-02 4.7803322E-03 9 4.3616053E+01 -1.4167635E-02 6.4911924E-03 10 2.4694140E+01 -1.4678709E-02 6.5491858E-03 11 1.4172258E+01 -1.0553476E-02 3.7511164E-03 12 8.1466177E+00 -4.4360405E-03 -1.8086805E-03 13 4.6303004E+00 -9.0487468E-04 -6.1048209E-03 14 2.5988068E+00 -6.2945568E-05 -6.1309469E-03 15 1.4336191E+00 -1.9168056E-06 -3.4221647E-03 16 7.2563872E-01 5.5135005E-07 -8.4768095E-04 17 3.1619082E-01 5.5109498E-08 -4.2122130E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Cs 133 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 7.5699365E+07 3.0626085E-05 -1.0724721E-05 4.8367708E-06 -2.2286329E-06 8.3767033E-07 -1.9258860E-07 2 2.0132976E+07 7.5258518E-05 -2.6410303E-05 1.1914539E-05 -5.4902603E-06 2.0636162E-06 -4.7444142E-07 3 6.8949082E+06 1.5766874E-04 -5.5455428E-05 2.5026129E-05 -1.1532786E-05 4.3349543E-06 -9.9665896E-07 4 2.6281843E+06 3.0512356E-04 -1.0768834E-04 4.8622085E-05 -2.2409402E-05 8.4232187E-06 -1.9365536E-06 5 1.0917697E+06 5.8721291E-04 -2.0804638E-04 9.3988210E-05 -4.3321966E-05 1.6284914E-05 -3.7441744E-06 6 4.7806620E+05 1.1225870E-03 -3.9968650E-04 1.8069085E-04 -8.3302427E-05 3.1312818E-05 -7.1989456E-06 7 2.1878850E+05 2.1622775E-03 -7.7400207E-04 3.5019249E-04 -1.6146283E-04 6.0700114E-05 -1.3956410E-05 8 1.0364424E+05 4.1800301E-03 -1.5058614E-03 6.8193196E-04 -3.1450771E-04 1.1822690E-04 -2.7180343E-05 9 5.0650452E+04 8.1001741E-03 -2.9399170E-03 1.3328553E-03 -6.1478814E-04 2.3115191E-04 -5.3149779E-05 10 2.5428361E+04 1.5644690E-02 -5.7357993E-03 2.6041918E-03 -1.2017638E-03 4.5179011E-04 -1.0386381E-04 11 1.3075096E+04 2.9845280E-02 -1.1104575E-02 5.0532808E-03 -2.3326396E-03 8.7723195E-04 -2.0171965E-04 12 6.8705103E+03 5.5314371E-02 -2.1084414E-02 9.6294463E-03 -4.4496021E-03 1.6731245E-03 -3.8463144E-04 13 3.6866410E+03 9.7255932E-02 -3.8596743E-02 1.7739484E-02 -8.2057549E-03 3.0875734E-03 -7.1008462E-04 14 2.0175157E+03 1.5717073E-01 -6.6828574E-02 3.1045741E-02 -1.4400152E-02 5.4182284E-03 -1.2455592E-03 15 1.1236449E+03 2.2139663E-01 -1.0551673E-01 4.9943839E-02 -2.3246471E-02 8.7605931E-03 -2.0155302E-03 16 6.3676184E+02 2.4769195E-01 -1.4074571E-01 6.8633371E-02 -3.2186236E-02 1.2131576E-02 -2.7883227E-03 17 3.6855450E+02 1.9170518E-01 -1.3092077E-01 6.6454585E-02 -3.1374446E-02 1.1882907E-02 -2.7394275E-03 18 2.2135815E+02 8.4179778E-02 -3.3554005E-02 1.5741204E-02 -7.4926432E-03 2.7492725E-03 -6.1610377E-04 19 1.4766616E+02 2.0180534E-02 9.7185935E-02 -6.3902361E-02 3.2167890E-02 -1.2135530E-02 2.7624534E-03 20 9.7974350E+01 5.3745257E-03 2.8499790E-01 -2.1741394E-01 1.1229973E-01 -4.3513838E-02 1.0084163E-02 21 6.1111253E+01 -7.7119293E-05 4.1723089E-01 -3.9858068E-01 2.1776692E-01 -8.4470351E-02 1.9442006E-02 22 3.6943984E+01 2.3227402E-04 2.8536767E-01 -3.2734050E-01 1.8691948E-01 -7.4223959E-02 1.7262738E-02 23 2.2041698E+01 -1.9112173E-04 7.8809924E-02 1.1741677E-01 -7.3196085E-02 2.9288219E-02 -6.9289473E-03 24 1.3605097E+01 8.1238227E-05 6.2630137E-03 5.7961373E-01 -5.4364913E-01 2.4043785E-01 -5.6179056E-02 25 8.4755895E+00 -9.4510435E-05 1.5209237E-03 4.7916193E-01 -6.1462739E-01 2.8835949E-01 -6.8545694E-02 26 5.3551064E+00 6.8599410E-05 -5.2434732E-04 1.6462832E-01 -1.2742170E-01 3.6580372E-02 -7.2195453E-03 27 3.4499808E+00 -3.9702177E-05 9.3883328E-05 2.6370822E-02 4.2123377E-01 -2.2493164E-01 5.2311466E-02 28 2.1495235E+00 2.3615756E-05 -1.8335494E-04 3.9424516E-03 6.9440203E-01 -5.4960654E-01 1.4280379E-01 29 1.2626455E+00 -8.8384576E-06 2.2987169E-05 5.2922075E-04 3.5095958E-01 -4.0889387E-01 1.0752339E-01 30 6.3544735E-01 4.2519935E-06 -1.2960899E-05 5.4469123E-06 3.7825193E-02 2.6318561E-01 -8.8333064E-02 31 3.5959753E-01 -3.2093178E-06 1.5179863E-05 -1.0178332E-04 -3.3190110E-03 6.3249120E-01 -2.0053347E-01 32 2.0163270E-01 1.8788768E-06 -5.8678585E-06 9.5360237E-07 2.5175021E-03 4.1406161E-01 -2.0651716E-01 33 1.1425591E-01 -9.7543699E-07 3.8061005E-06 -1.6581421E-05 -7.7845400E-04 8.9927891E-02 -1.8032835E-01 34 4.7993609E-02 6.0917807E-07 -2.2183166E-06 7.4986105E-06 4.8863841E-04 4.2365548E-03 1.1113050E-01 35 3.0246438E-02 -5.0763782E-07 1.8444754E-06 -6.2535718E-06 -3.9819137E-04 -1.4223804E-03 4.9024268E-01 36 1.7263225E-02 2.0324390E-07 -7.4827339E-07 2.7099122E-06 1.5206838E-04 7.2111252E-04 4.9103058E-01 37 9.5516229E-03 -4.3209035E-08 1.5586983E-07 -5.1845366E-07 -3.3521535E-05 -4.7379912E-05 1.1800141E-01 2p 3p 4p 5p 6p 1 3.5984567E+07 2.1287161E-06 -1.0079932E-06 4.5270088E-07 -1.5167291E-07 2.5504928E-08 2 7.7248482E+06 6.8861169E-06 -3.2610619E-06 1.4646181E-06 -4.9068177E-07 8.2510708E-08 3 2.0020614E+06 1.7758438E-05 -8.4113273E-06 3.7778159E-06 -1.2657728E-06 2.1285129E-07 4 5.8834327E+05 4.2632807E-05 -2.0203266E-05 9.0750484E-06 -3.0402557E-06 5.1122801E-07 5 1.9048249E+05 1.0085270E-04 -4.7833993E-05 2.1489515E-05 -7.2012190E-06 1.2109872E-06 6 6.6875655E+04 2.4635691E-04 -1.1707026E-04 5.2616759E-05 -1.7626578E-05 2.9638706E-06 7 2.5282148E+04 6.4475766E-04 -3.0719386E-04 1.3813064E-04 -4.6304056E-05 7.7871505E-06 8 1.0260875E+04 1.8137325E-03 -8.6778877E-04 3.9056936E-04 -1.3085178E-04 2.2001874E-05 9 4.4527135E+03 5.2803145E-03 -2.5397448E-03 1.1441826E-03 -3.8373928E-04 6.4539112E-05 10 2.0510252E+03 1.5073872E-02 -7.3192672E-03 3.3041937E-03 -1.1075177E-03 1.8622534E-04 11 9.9356520E+02 4.0237627E-02 -1.9849638E-02 8.9890008E-03 -3.0179004E-03 5.0761299E-04 12 5.0184360E+02 9.5736281E-02 -4.8594942E-02 2.2141076E-02 -7.4333973E-03 1.2500317E-03 13 2.6222796E+02 1.9092512E-01 -1.0087766E-01 4.6345672E-02 -1.5604634E-02 2.6253870E-03 14 1.4074022E+02 2.9486083E-01 -1.6423553E-01 7.6447599E-02 -2.5757838E-02 4.3323290E-03 15 7.7242104E+01 3.0846199E-01 -1.6863331E-01 7.7855137E-02 -2.6271993E-02 4.4221120E-03 16 4.2874265E+01 1.8160949E-01 4.5330555E-05 -1.5336463E-02 6.3324047E-03 -1.0849074E-03 17 2.3785835E+01 4.5958033E-02 3.1160787E-01 -2.0339635E-01 7.2668156E-02 -1.2271502E-02 18 1.3435642E+01 3.1128047E-03 4.7273357E-01 -3.5148479E-01 1.3054128E-01 -2.2140153E-02 19 7.6155577E+00 4.3740841E-04 2.6862571E-01 -1.2485388E-01 3.4525637E-02 -5.6514120E-03 20 4.2605240E+00 -2.6007267E-04 5.4612670E-02 3.5892812E-01 -1.6811533E-01 2.8894134E-02 21 2.3496710E+00 2.3502690E-05 3.6601147E-03 5.4898435E-01 -2.9224409E-01 5.1201475E-02 22 1.2856838E+00 -6.2458985E-05 4.9041109E-04 2.7128306E-01 -1.3731796E-01 2.3438194E-02 23 6.7127251E-01 2.4862695E-05 -4.7447392E-05 4.0631377E-02 2.6307204E-01 -5.1860384E-02 24 3.4456225E-01 -1.5469905E-05 2.3989414E-06 1.5645060E-03 4.9700589E-01 -9.7510549E-02 25 1.7615314E-01 9.9227363E-06 -1.1223071E-05 4.9551681E-04 3.5842563E-01 -1.0143488E-01 26 8.8100090E-02 -6.5891369E-06 6.1751259E-06 -1.7115940E-04 8.8535091E-02 -6.6056856E-02 27 4.5571813E-02 4.5571634E-06 -3.6663530E-06 8.6047351E-05 2.6473125E-03 1.4882875E-01 28 2.3515264E-02 -3.0490013E-06 2.6266495E-06 -6.5118768E-05 2.4972713E-03 4.1983293E-01 29 1.3382907E-02 1.6205959E-06 -1.3260776E-06 3.1233736E-05 -6.3897133E-04 4.1544624E-01 30 7.2929722E-03 -4.1360485E-07 3.4708685E-07 -8.2984703E-06 2.2853168E-04 1.4712001E-01 3d 4d 1 2.9979831E+04 6.5870312E-06 -2.8385999E-06 2 7.4909828E+03 4.7911147E-05 -2.0804135E-05 3 2.6074558E+03 2.8834847E-04 -1.2448803E-04 4 1.0786242E+03 1.4437724E-03 -6.2867352E-04 5 4.9755191E+02 6.0397387E-03 -2.6258220E-03 6 2.4754548E+02 2.0778054E-02 -9.1341589E-03 7 1.2968520E+02 5.8310357E-02 -2.5767790E-02 8 7.0558038E+01 1.3261683E-01 -5.9829655E-02 9 3.9421192E+01 2.3358904E-01 -1.0425105E-01 10 2.2326888E+01 3.1004520E-01 -1.3444665E-01 11 1.2806416E+01 2.8040034E-01 -9.0395554E-02 12 7.3405419E+00 1.4620787E-01 8.5689427E-02 13 4.1464756E+00 3.6237139E-02 3.0886452E-01 14 2.3093179E+00 2.9381335E-03 3.8855883E-01 15 1.2608824E+00 1.3041222E-04 2.8536831E-01 16 6.1731585E-01 -6.2712904E-05 9.3402620E-02 17 2.6210830E-01 -8.4720145E-06 6.2451127E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 7.5699365E+07 9.1366736E-07 -3.1941012E-07 1.4401648E-07 -6.6353842E-08 2.4940412E-08 -5.7341355E-09 2 2.0132976E+07 6.1651309E-06 -2.1554040E-06 9.7183114E-07 -4.4777614E-07 1.6829782E-07 -3.8692208E-08 3 6.8949082E+06 2.0660338E-05 -7.2243536E-06 3.2574600E-06 -1.5008305E-06 5.6412563E-07 -1.2970178E-07 4 2.6281843E+06 6.2838135E-05 -2.1979152E-05 9.9106148E-06 -4.5665102E-06 1.7163026E-06 -3.9457537E-07 5 1.0917697E+06 1.6858802E-04 -5.8992425E-05 2.6602669E-05 -1.2256877E-05 4.6071929E-06 -1.0592943E-06 6 4.7806620E+05 4.3490885E-04 -1.5230408E-04 6.8687489E-05 -3.1650959E-05 1.1895672E-05 -2.7347340E-06 7 2.1878850E+05 1.0588849E-03 -3.7128520E-04 1.6748442E-04 -7.7170185E-05 2.9008376E-05 -6.6698356E-06 8 1.0364424E+05 2.4884994E-03 -8.7463276E-04 3.9466511E-04 -1.8188586E-04 6.8359656E-05 -1.5715052E-05 9 5.0650452E+04 5.6027398E-03 -1.9771707E-03 8.9277240E-04 -4.1143167E-04 1.5466935E-04 -3.5564044E-05 10 2.5428361E+04 1.2166240E-02 -4.3255131E-03 1.9552566E-03 -9.0146993E-04 3.3882208E-04 -7.7889225E-05 11 1.3075096E+04 2.5319387E-02 -9.1201133E-03 4.1311840E-03 -1.9050843E-03 7.1631050E-04 -1.6471510E-04 12 6.8705103E+03 5.0057833E-02 -1.8458292E-02 8.3908066E-03 -3.8734593E-03 1.4561548E-03 -3.3473784E-04 13 3.6866410E+03 9.2154933E-02 -3.5384434E-02 1.6189005E-02 -7.4811835E-03 2.8144098E-03 -6.4725533E-04 14 2.0175157E+03 1.5383755E-01 -6.3338198E-02 2.9296506E-02 -1.3576450E-02 5.1072540E-03 -1.1740287E-03 15 1.1236449E+03 2.2153972E-01 -1.0238139E-01 4.8267778E-02 -2.2447324E-02 8.4580284E-03 -1.9458966E-03 16 6.3676184E+02 2.5154951E-01 -1.3890418E-01 6.7509870E-02 -3.1637750E-02 1.1923056E-02 -2.7403283E-03 17 3.6855450E+02 1.9642722E-01 -1.3099187E-01 6.6372690E-02 -3.1324401E-02 1.1862902E-02 -2.7347670E-03 18 2.2135815E+02 8.6734480E-02 -3.4920973E-02 1.6651115E-02 -7.9477519E-03 2.9237417E-03 -6.5637148E-04 19 1.4766616E+02 2.0789822E-02 9.5935543E-02 -6.2664837E-02 3.1510822E-02 -1.1882091E-02 2.7040879E-03 20 9.7974350E+01 5.5896715E-03 2.8438700E-01 -2.1587985E-01 1.1139427E-01 -4.3155186E-02 1.0001070E-02 21 6.1111253E+01 -1.1736084E-04 4.1822115E-01 -3.9789858E-01 2.1726288E-01 -8.4265367E-02 1.9394525E-02 22 3.6943984E+01 2.6684205E-04 2.8650036E-01 -3.2774766E-01 1.8711221E-01 -7.4294366E-02 1.7278758E-02 23 2.2041698E+01 -2.2383098E-04 7.9213701E-02 1.1665502E-01 -7.2513186E-02 2.8993455E-02 -6.8598687E-03 24 1.3605097E+01 1.1367244E-04 6.2646057E-03 5.7967222E-01 -5.4315142E-01 2.4017121E-01 -5.6115353E-02 25 8.4755895E+00 -1.2739865E-04 1.5524360E-03 4.7955602E-01 -6.1469730E-01 2.8837824E-01 -6.8549684E-02 26 5.3551064E+00 1.0006580E-04 -5.5194263E-04 1.6480950E-01 -1.2760403E-01 3.6691245E-02 -7.2467407E-03 27 3.4499808E+00 -6.4910221E-05 1.1497211E-04 2.6389146E-02 4.2115804E-01 -2.2484197E-01 5.2288734E-02 28 2.1495235E+00 3.9728930E-05 -1.9704427E-04 3.9514007E-03 6.9448943E-01 -5.4957097E-01 1.4279119E-01 29 1.2626455E+00 -1.7628638E-05 3.0357578E-05 5.2588937E-04 3.5103191E-01 -4.0892049E-01 1.0753114E-01 30 6.3544735E-01 1.0190528E-05 -1.7925489E-05 7.8724613E-06 3.7833376E-02 2.6316919E-01 -8.8325225E-02 31 3.5959753E-01 -8.7352067E-06 1.9822952E-05 -1.0413343E-04 -3.3199126E-03 6.3250087E-01 -2.0053327E-01 32 2.0163270E-01 6.4394885E-06 -9.6965148E-06 2.8693529E-06 2.5179912E-03 4.1406936E-01 -2.0651615E-01 33 1.1425591E-01 -4.0361586E-06 6.3792942E-06 -1.7876728E-05 -7.7863045E-04 8.9931404E-02 -1.8032934E-01 34 4.7993609E-02 3.6453606E-06 -4.7729399E-06 8.7842683E-06 4.8873314E-04 4.2356614E-03 1.1112960E-01 35 3.0246438E-02 -3.7838682E-06 4.6020129E-06 -7.6410560E-06 -3.9826338E-04 -1.4213606E-03 4.9024263E-01 36 1.7263225E-02 2.0386636E-06 -2.2935373E-06 3.4871153E-06 1.5209331E-04 7.2053646E-04 4.9103138E-01 37 9.5516229E-03 -6.2474486E-07 6.4558244E-07 -7.6462934E-07 -3.3525645E-05 -4.7196268E-05 1.1800167E-01 2p 3p 4p 5p 6p 1 3.5984567E+07 1.1894479E-08 -5.6344743E-09 2.5304608E-09 -8.4854110E-10 1.4272132E-10 2 7.7248482E+06 9.4410071E-08 -4.4778042E-08 2.0118968E-08 -6.7345815E-09 1.1321844E-09 3 2.0020614E+06 5.4712023E-07 -2.5953007E-07 1.1658612E-07 -3.9101779E-08 6.5770126E-09 4 5.8834327E+05 2.8599450E-06 -1.3590422E-06 6.1085763E-07 -2.0448442E-07 3.4376764E-08 5 1.9048249E+05 1.4113351E-05 -6.7095794E-06 3.0154403E-06 -1.0113201E-06 1.7010258E-07 6 6.6875655E+04 6.5975687E-05 -3.1422788E-05 1.4129897E-05 -4.7313040E-06 7.9544698E-07 7 2.5282148E+04 2.8741124E-04 -1.3702127E-04 6.1616650E-05 -2.0662927E-05 3.4753106E-06 8 1.0260875E+04 1.1435852E-03 -5.4677695E-04 2.4605815E-04 -8.2416589E-05 1.3856995E-05 9 4.4527135E+03 4.1018372E-03 -1.9690297E-03 8.8670144E-04 -2.9739771E-04 5.0019069E-05 10 2.0510252E+03 1.3159792E-02 -6.3736985E-03 2.8758558E-03 -9.6378909E-04 1.6205384E-04 11 9.9356520E+02 3.7435991E-02 -1.8416311E-02 8.3352415E-03 -2.7982276E-03 4.7066475E-04 12 5.0184360E+02 9.2212061E-02 -4.6683859E-02 2.1259220E-02 -7.1364873E-03 1.2000864E-03 13 2.6222796E+02 1.8737606E-01 -9.8785178E-02 4.5365089E-02 -1.5273497E-02 2.5696692E-03 14 1.4074022E+02 2.9228976E-01 -1.6254977E-01 7.5640956E-02 -2.5484448E-02 4.2863190E-03 15 7.7242104E+01 3.0722219E-01 -1.6794552E-01 7.7556717E-02 -2.6173017E-02 4.4054806E-03 16 4.2874265E+01 1.8071842E-01 -1.0721875E-04 -1.5129308E-02 6.2530952E-03 -1.0714353E-03 17 2.3785835E+01 4.4865763E-02 3.1135219E-01 -2.0303395E-01 7.2526544E-02 -1.2247423E-02 18 1.3435642E+01 2.0444409E-03 4.7291827E-01 -3.5138358E-01 1.3049275E-01 -2.2131797E-02 19 7.6155577E+00 -5.1240562E-04 2.6889192E-01 -1.2507071E-01 3.4621276E-02 -5.6678513E-03 20 4.2605240E+00 -1.1095042E-03 5.4709528E-02 3.5874077E-01 -1.6801922E-01 2.8877468E-02 21 2.3496710E+00 -7.1161420E-04 3.7111561E-03 5.4891082E-01 -2.9218988E-01 5.1191790E-02 22 1.2856838E+00 -7.2871303E-04 5.3034321E-04 2.7123370E-01 -1.3730918E-01 2.3437108E-02 23 6.7127251E-01 -5.7340145E-04 -8.6666332E-06 4.0550695E-02 2.6307957E-01 -5.1860781E-02 24 3.4456225E-01 -5.3724292E-04 3.3817478E-05 1.4946700E-03 4.9701855E-01 -9.7511843E-02 25 1.7615314E-01 -4.0540574E-04 1.5735082E-05 4.3532662E-04 3.5844127E-01 -1.0143655E-01 26 8.8100090E-02 -4.4376946E-04 3.2546223E-05 -2.2990703E-04 8.8546869E-02 -6.6059073E-02 27 4.5571813E-02 -1.5440556E-04 7.1651858E-06 6.1808808E-05 2.6523362E-03 1.4882724E-01 28 2.3515264E-02 -5.6258448E-04 3.6728219E-05 -1.4110980E-04 2.5110584E-03 4.1982938E-01 29 1.3382907E-02 2.9959340E-04 -1.9314150E-05 7.1301232E-05 -6.4614294E-04 4.1544827E-01 30 7.2929722E-03 -6.5513086E-04 4.1011438E-05 -9.8982167E-05 2.4536331E-04 1.4711620E-01 3d 4d 1 2.9979831E+04 2.1201208E-06 -9.0875791E-07 2 7.4909828E+03 2.9448242E-05 -1.2812616E-05 3 2.6074558E+03 2.3114229E-04 -9.9683086E-05 4 1.0786242E+03 1.2980323E-03 -5.6514064E-04 5 4.9755191E+02 5.7243823E-03 -2.4873116E-03 6 2.4754548E+02 2.0211733E-02 -8.8821066E-03 7 1.2968520E+02 5.7478297E-02 -2.5389846E-02 8 7.0558038E+01 1.3164852E-01 -5.9376126E-02 9 3.9421192E+01 2.3273159E-01 -1.0385087E-01 10 2.2326888E+01 3.0948969E-01 -1.3419787E-01 11 1.2806416E+01 2.8017055E-01 -9.0361108E-02 12 7.3405419E+00 1.4608988E-01 8.5592524E-02 13 4.1464756E+00 3.6129666E-02 3.0876830E-01 14 2.3093179E+00 2.8593210E-03 3.8851997E-01 15 1.2608824E+00 6.7618923E-05 2.8535496E-01 16 6.1731585E-01 -9.7932127E-05 9.3393525E-02 17 2.6210830E-01 -4.3993001E-05 6.2300339E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 7.5699365E+07 8.4076974E-05 -2.9844938E-05 1.3474216E-05 -6.2129597E-06 2.3351207E-06 -5.3694463E-07 2 2.0132976E+07 1.9375223E-04 -6.8845037E-05 3.1081064E-05 -1.4330086E-05 5.3851869E-06 -1.2382159E-06 3 6.8949082E+06 3.6961571E-04 -1.3147387E-04 5.9381032E-05 -2.7382968E-05 1.0293062E-05 -2.3668836E-06 4 2.6281843E+06 6.5418706E-04 -2.3302052E-04 1.0524511E-04 -4.8520088E-05 1.8232558E-05 -4.1919716E-06 5 1.0917697E+06 1.1325101E-03 -4.0423857E-04 1.8274875E-04 -8.4281714E-05 3.1686520E-05 -7.2861894E-06 6 4.7806620E+05 1.9390475E-03 -6.9347395E-04 3.1354266E-04 -1.4454609E-04 5.4315469E-05 -1.2486885E-05 7 2.1878850E+05 3.3397057E-03 -1.1983686E-03 5.4261582E-04 -2.5028477E-04 9.4116655E-05 -2.1643993E-05 8 1.0364424E+05 5.8158946E-03 -2.0939828E-03 9.4841490E-04 -4.3730208E-04 1.6436400E-04 -3.7787681E-05 9 5.0650452E+04 1.0303027E-02 -3.7324174E-03 1.6936182E-03 -7.8138970E-04 2.9393368E-04 -6.7596837E-05 10 2.5428361E+04 1.8544226E-02 -6.7753072E-03 3.0767378E-03 -1.4191056E-03 5.3318106E-04 -1.2255386E-04 11 1.3075096E+04 3.3605345E-02 -1.2465796E-02 5.6769909E-03 -2.6198757E-03 9.8516859E-04 -2.2653448E-04 12 6.8705103E+03 6.0065496E-02 -2.2835977E-02 1.0432755E-02 -4.8201412E-03 1.8121615E-03 -4.1656197E-04 13 3.6866410E+03 1.0289838E-01 -4.0806950E-02 1.8775944E-02 -8.6924593E-03 3.2721586E-03 -7.5258930E-04 14 2.0175157E+03 1.6308748E-01 -6.9412435E-02 3.2269070E-02 -1.4969133E-02 5.6320861E-03 -1.2946791E-03 15 1.1236449E+03 2.2621984E-01 -1.0819834E-01 5.1250198E-02 -2.3858420E-02 8.9926398E-03 -2.0689863E-03 16 6.3676184E+02 2.4979244E-01 -1.4278565E-01 6.9690801E-02 -3.2681860E-02 1.2317247E-02 -2.8308783E-03 17 3.6855450E+02 1.9100691E-01 -1.3156017E-01 6.6930671E-02 -3.1618740E-02 1.1979709E-02 -2.7620200E-03 18 2.2135815E+02 8.2639134E-02 -3.2627089E-02 1.5359504E-02 -7.3133313E-03 2.6761174E-03 -5.9867372E-04 19 1.4766616E+02 1.9289630E-02 9.8411137E-02 -6.4507748E-02 3.2442063E-02 -1.2229981E-02 2.7832586E-03 20 9.7974350E+01 5.1727625E-03 2.8670270E-01 -2.1879319E-01 1.1304193E-01 -4.3809845E-02 1.0153400E-02 21 6.1111253E+01 -1.5327896E-04 4.1790960E-01 -3.9961726E-01 2.1836671E-01 -8.4699647E-02 1.9494238E-02 22 3.6943984E+01 2.2158506E-04 2.8500730E-01 -3.2726502E-01 1.8695255E-01 -7.4250198E-02 1.7269725E-02 23 2.2041698E+01 -2.1487248E-04 7.8487243E-02 1.1816431E-01 -7.3594925E-02 2.9444088E-02 -6.9655993E-03 24 1.3605097E+01 7.7841392E-05 6.1776110E-03 5.8015626E-01 -5.4424884E-01 2.4071230E-01 -5.6242858E-02 25 8.4755895E+00 -1.0570341E-04 1.5031860E-03 4.7908585E-01 -6.1469132E-01 2.8840230E-01 -6.8556957E-02 26 5.3551064E+00 6.9041825E-05 -5.2860750E-04 1.6452592E-01 -1.2725140E-01 3.6494352E-02 -7.1980768E-03 27 3.4499808E+00 -4.4103362E-05 8.9505956E-05 2.6328544E-02 4.2140010E-01 -2.2500722E-01 5.2327967E-02 28 2.1495235E+00 2.3738895E-05 -1.8364368E-04 3.9396926E-03 6.9444068E-01 -5.4966815E-01 1.4282188E-01 29 1.2626455E+00 -9.7227676E-06 2.1915012E-05 5.2590683E-04 3.5092686E-01 -4.0887619E-01 1.0751858E-01 30 6.3544735E-01 4.2923977E-06 -1.2840993E-05 5.0342092E-06 3.7815423E-02 2.6321319E-01 -8.8340830E-02 31 3.5959753E-01 -3.4561465E-06 1.4923391E-05 -1.0266817E-04 -3.3229999E-03 6.3250119E-01 -2.0053651E-01 32 2.0163270E-01 1.9134186E-06 -5.8271559E-06 1.0922406E-06 2.5184383E-03 4.1405740E-01 -2.0651711E-01 33 1.1425591E-01 -1.0512623E-06 3.6897339E-06 -1.7057678E-05 -7.7843586E-04 8.9926101E-02 -1.8032827E-01 34 4.7993609E-02 6.2654892E-07 -2.2017866E-06 7.5252653E-06 4.8865850E-04 4.2363071E-03 1.1113136E-01 35 3.0246438E-02 -5.4022085E-07 1.7862626E-06 -6.2210670E-06 -3.9835896E-04 -1.4224564E-03 4.9024354E-01 36 1.7263225E-02 2.0627531E-07 -7.6366128E-07 2.7175924E-06 1.5214003E-04 7.2091231E-04 4.9103045E-01 37 9.5516229E-03 -4.8333927E-08 1.5554684E-07 -5.2879524E-07 -3.3557129E-05 -4.7287179E-05 1.1800124E-01 2p 3p 4p 5p 6p 1 3.5984567E+07 1.9178593E-06 -9.0108597E-07 4.0459183E-07 -1.3569182E-07 2.2824102E-08 2 7.7248482E+06 6.4453915E-06 -3.0285453E-06 1.3575116E-06 -4.5406249E-07 7.6327348E-08 3 2.0020614E+06 1.7218977E-05 -8.1030937E-06 3.6398065E-06 -1.2210503E-06 2.0539882E-07 4 5.8834327E+05 4.3192763E-05 -2.0344924E-05 9.1228578E-06 -3.0513015E-06 5.1290647E-07 5 1.9048249E+05 1.0646598E-04 -5.0291677E-05 2.2603650E-05 -7.5837849E-06 1.2757163E-06 6 6.6875655E+04 2.6667851E-04 -1.2627939E-04 5.6688462E-05 -1.8967191E-05 3.1884221E-06 7 2.5282148E+04 6.9841115E-04 -3.3202422E-04 1.4935233E-04 -5.0106302E-05 8.4282561E-06 8 1.0260875E+04 1.9360344E-03 -9.2439233E-04 4.1575157E-04 -1.3919587E-04 2.3401599E-05 9 4.4527135E+03 5.5396373E-03 -2.6612518E-03 1.1990790E-03 -4.0229040E-04 6.7664937E-05 10 2.0510252E+03 1.5592076E-02 -7.5643301E-03 3.4139070E-03 -1.1440229E-03 1.9235340E-04 11 9.9356520E+02 4.1171307E-02 -2.0304922E-02 9.1958051E-03 -3.0876942E-03 5.1936778E-04 12 5.0184360E+02 9.7157900E-02 -4.9322169E-02 2.2472495E-02 -7.5441589E-03 1.2686353E-03 13 2.6222796E+02 1.9259118E-01 -1.0180188E-01 4.6776465E-02 -1.5750703E-02 2.6499973E-03 14 1.4074022E+02 2.9615566E-01 -1.6507013E-01 7.6851161E-02 -2.5894030E-02 4.3552125E-03 15 7.7242104E+01 3.0884408E-01 -1.6895016E-01 7.8017673E-02 -2.6328776E-02 4.4317287E-03 16 4.2874265E+01 1.8141167E-01 3.9005027E-04 -1.5527124E-02 6.3995995E-03 -1.0962912E-03 17 2.3785835E+01 4.5812633E-02 3.1210915E-01 -2.0371075E-01 7.2779981E-02 -1.2290356E-02 18 1.3435642E+01 3.0821594E-03 4.7293375E-01 -3.5169504E-01 1.3062545E-01 -2.2154533E-02 19 7.6155577E+00 4.3478531E-04 2.6854947E-01 -1.2476021E-01 3.4484389E-02 -5.6442887E-03 20 4.2605240E+00 -2.6180793E-04 5.4577946E-02 3.5905560E-01 -1.6816879E-01 2.8903225E-02 21 2.3496710E+00 2.3698912E-05 3.6514400E-03 5.4902098E-01 -2.9227211E-01 5.1206593E-02 22 1.2856838E+00 -6.2811061E-05 4.9117567E-04 2.7126500E-01 -1.3730839E-01 2.3436455E-02 23 6.7127251E-01 2.4955622E-05 -4.8614483E-05 4.0626858E-02 2.6308678E-01 -5.1863148E-02 24 3.4456225E-01 -1.5561351E-05 2.9619932E-06 1.5628810E-03 4.9701157E-01 -9.7511595E-02 25 1.7615314E-01 9.9662052E-06 -1.1605454E-05 4.9601268E-04 3.5842478E-01 -1.0143522E-01 26 8.8100090E-02 -6.6212080E-06 6.3970652E-06 -1.7155934E-04 8.8534277E-02 -6.6056951E-02 27 4.5571813E-02 4.5794031E-06 -3.8294883E-06 8.6304295E-05 2.6470898E-03 1.4882936E-01 28 2.3515264E-02 -3.0643500E-06 2.7353193E-06 -6.5292465E-05 2.4973222E-03 4.1983337E-01 29 1.3382907E-02 1.6282671E-06 -1.3845649E-06 3.1323159E-05 -6.3900649E-04 4.1544627E-01 30 7.2929722E-03 -4.1559772E-07 3.6206790E-07 -8.3220318E-06 2.2853706E-04 1.4711994E-01 3d 4d 1 2.9979831E+04 7.2850779E-06 -3.1251197E-06 2 7.4909828E+03 5.0820301E-05 -2.2094215E-05 3 2.6074558E+03 2.9827818E-04 -1.2862377E-04 4 1.0786242E+03 1.4754571E-03 -6.4252348E-04 5 4.9755191E+02 6.1263604E-03 -2.6628510E-03 6 2.4754548E+02 2.0968324E-02 -9.2180656E-03 7 1.2968520E+02 5.8635038E-02 -2.5911167E-02 8 7.0558038E+01 1.3305119E-01 -6.0031586E-02 9 3.9421192E+01 2.3400059E-01 -1.0443821E-01 10 2.2326888E+01 3.1031024E-01 -1.3457273E-01 11 1.2806416E+01 2.8047181E-01 -9.0409552E-02 12 7.3405419E+00 1.4618649E-01 8.5766098E-02 13 4.1464756E+00 3.6222107E-02 3.0893859E-01 14 2.3093179E+00 2.9354157E-03 3.8858722E-01 15 1.2608824E+00 1.3022446E-04 2.8536976E-01 16 6.1731585E-01 -6.2749420E-05 9.3399267E-02 17 2.6210830E-01 -8.4647009E-06 6.2446796E-03 ** Ba 138 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 6s 1 7.3738827E+07 3.3897046E-05 -1.1917426E-05 5.3948161E-06 -2.5106162E-06 -9.8799051E-07 -2.7459915E-07 2 1.9480305E+07 8.4068201E-05 -2.9621910E-05 1.3413547E-05 -6.2427886E-06 -2.4566774E-06 -6.8280444E-07 3 6.5601038E+06 1.8015926E-04 -6.3632756E-05 2.8825280E-05 -1.3416547E-05 -5.2799864E-06 -1.4675091E-06 4 2.4310816E+06 3.6216861E-04 -1.2839311E-04 5.8191242E-05 -2.7088027E-05 -1.0660012E-05 -2.9628465E-06 5 9.7005239E+05 7.2937823E-04 -2.5968642E-04 1.1777589E-04 -5.4831870E-05 -2.1580346E-05 -5.9980360E-06 6 4.0547717E+05 1.4684999E-03 -5.2574412E-04 2.3862041E-04 -1.1111252E-04 -4.3728091E-05 -1.2153943E-05 7 1.7657476E+05 2.9837988E-03 -1.0748769E-03 4.8833474E-04 -2.2743324E-04 -8.9521812E-05 -2.4881888E-05 8 7.9615901E+04 6.0954831E-03 -2.2124737E-03 1.0061771E-03 -4.6872693E-04 -1.8447608E-04 -5.1274823E-05 9 3.7071497E+04 1.2469934E-02 -4.5683812E-03 2.0807137E-03 -9.6957356E-04 -3.8170503E-04 -1.0609328E-04 10 1.7760868E+04 2.5322180E-02 -9.4046720E-03 4.2915898E-03 -2.0007340E-03 -7.8750576E-04 -2.1889214E-04 11 8.7290025E+03 5.0220104E-02 -1.9063024E-02 8.7297978E-03 -4.0726799E-03 -1.6038722E-03 -4.4580312E-04 12 4.3964909E+03 9.4362084E-02 -3.7228587E-02 1.7146287E-02 -8.0098783E-03 -3.1538128E-03 -8.7668537E-04 13 2.2743647E+03 1.6023165E-01 -6.7626999E-02 3.1491587E-02 -1.4744921E-02 -5.8122986E-03 -1.6157147E-03 14 1.2130659E+03 2.3030197E-01 -1.0922471E-01 5.1805100E-02 -2.4358712E-02 -9.6013121E-03 -2.6695552E-03 15 6.6840859E+02 2.5684868E-01 -1.4554382E-01 7.1260007E-02 -3.3731037E-02 -1.3338033E-02 -3.7087837E-03 16 3.7928483E+02 1.9704208E-01 -1.3529414E-01 6.8812254E-02 -3.2885295E-02 -1.2976350E-02 -3.6104880E-03 17 2.2023295E+02 8.6280565E-02 -1.8432772E-02 7.0854872E-03 -3.1205594E-03 -1.3173116E-03 -3.6323237E-04 18 1.3059900E+02 1.5849043E-02 1.9871050E-01 -1.3934663E-01 7.1111990E-02 2.8861139E-02 8.0381726E-03 19 8.5547900E+01 1.2482660E-03 2.7111368E-01 -2.2227822E-01 1.1940120E-01 4.7733902E-02 1.3344492E-02 20 6.0285506E+01 1.5491912E-04 3.3600303E-01 -3.3747448E-01 1.8611584E-01 7.6973930E-02 2.1483895E-02 21 3.7711333E+01 5.9896679E-05 2.8083431E-01 -3.1124261E-01 1.8300380E-01 7.5031908E-02 2.1044537E-02 22 2.1439918E+01 -8.7707079E-05 7.2805865E-02 1.8335839E-01 -1.2784320E-01 -5.2454781E-02 -1.4760690E-02 23 1.3289959E+01 3.5384168E-06 -7.5771422E-04 6.2369381E-01 -6.2514614E-01 -3.0000362E-01 -8.5710369E-02 24 8.1148761E+00 -2.4032187E-05 3.4690218E-03 4.4172855E-01 -5.9890311E-01 -2.8464270E-01 -8.1292044E-02 25 4.9238606E+00 1.5872964E-05 -1.7374225E-03 1.1761604E-01 8.5590572E-02 5.6967235E-02 1.6400348E-02 26 2.8662150E+00 -3.5764372E-06 6.9692607E-04 1.1037150E-02 7.3904419E-01 5.1345247E-01 1.5636653E-01 27 1.6600959E+00 4.6955439E-06 -4.9740725E-04 1.3633645E-03 5.5625038E-01 6.1598435E-01 2.0381318E-01 28 8.8246031E-01 -2.6136156E-06 2.9375192E-04 4.0082382E-06 1.0123220E-01 2.9980919E-02 -5.3720651E-03 29 5.3157502E-01 1.5691896E-06 -1.9721785E-04 -5.9030300E-05 -5.2495569E-03 -5.9357998E-01 -2.2121513E-01 30 2.9709799E-01 -9.9553069E-07 1.0813877E-04 -6.6999377E-05 4.3845532E-03 -6.1379096E-01 -3.4608859E-01 31 1.6274435E-01 4.0560711E-07 -4.8473093E-05 1.1465300E-06 -1.1352246E-03 -1.7579071E-01 -2.3456876E-01 32 7.2825347E-02 -2.1385242E-07 2.4815680E-05 -5.6351704E-06 5.9959193E-04 -5.8822594E-03 2.2694207E-01 33 3.9645198E-02 1.5348246E-07 -1.7556572E-05 5.0048999E-06 -4.1922583E-04 5.3886494E-04 5.5803156E-01 34 2.2044152E-02 -6.9748566E-08 8.2554481E-06 -1.2645057E-06 1.8369242E-04 -7.4780266E-07 4.0444809E-01 35 1.2198620E-02 1.7640281E-08 -2.0140979E-06 5.9667678E-07 -4.7317904E-05 2.6639268E-05 8.0376549E-02 2p 3p 4p 5p 6p 1 3.7639205E+07 2.1362895E-06 -1.0164672E-06 4.6225773E-07 -1.6547311E-07 3.9810280E-08 2 8.2877554E+06 6.9081312E-06 -3.2873487E-06 1.4950069E-06 -5.3513537E-07 1.2874267E-07 3 2.1871636E+06 1.7664942E-05 -8.4073521E-06 3.8236260E-06 -1.3687902E-06 3.2931405E-07 4 6.4936049E+05 4.2131826E-05 -2.0062687E-05 9.1252004E-06 -3.2662463E-06 7.8577735E-07 5 2.1206356E+05 9.8193302E-05 -4.6793473E-05 2.1287353E-05 -7.6216345E-06 1.8337478E-06 6 7.5072371E+04 2.3529139E-04 -1.1234854E-04 5.1127207E-05 -1.8299591E-05 4.4022331E-06 7 2.8518804E+04 6.0335855E-04 -2.8878110E-04 1.3149312E-04 -4.7095811E-05 1.1332095E-05 8 1.1571701E+04 1.6718287E-03 -8.0368731E-04 3.6623483E-04 -1.3109596E-04 3.1535862E-05 9 4.9984566E+03 4.8397607E-03 -2.3379578E-03 1.0666084E-03 -3.8221003E-04 9.1974567E-05 10 2.2878547E+03 1.3844661E-02 -6.7511693E-03 3.0855094E-03 -1.1050037E-03 2.6582094E-04 11 1.1021215E+03 3.7159552E-02 -1.8389203E-02 8.4317199E-03 -3.0246206E-03 7.2793478E-04 12 5.5459389E+02 8.9235457E-02 -4.5402163E-02 2.0935803E-02 -7.5098226E-03 1.8068116E-03 13 2.8929935E+02 1.8056851E-01 -9.5476362E-02 4.4399482E-02 -1.5973921E-02 3.8457975E-03 14 1.5522669E+02 2.8607120E-01 -1.5944604E-01 7.5070472E-02 -2.7025992E-02 6.5037353E-03 15 8.5251584E+01 3.1212702E-01 -1.7367926E-01 8.1672705E-02 -2.9489603E-02 7.1051935E-03 16 4.7606138E+01 1.9515269E-01 -2.7575693E-02 6.4723089E-05 1.1081449E-03 -3.0522840E-04 17 2.6987769E+01 5.6513853E-02 2.5838263E-01 -1.7056973E-01 6.5063762E-02 -1.5732439E-02 18 1.5561376E+01 5.8842072E-03 4.5645865E-01 -3.3814412E-01 1.3454489E-01 -3.2755672E-02 19 9.0000063E+00 3.3655545E-04 3.1909339E-01 -2.0357859E-01 7.2244942E-02 -1.7246880E-02 20 5.0785483E+00 -1.0483240E-04 8.5500946E-02 2.7032754E-01 -1.4051042E-01 3.4844814E-02 21 2.8045011E+00 -8.0797667E-05 5.9602204E-03 5.6730883E-01 -3.1623843E-01 8.0078529E-02 22 1.5399218E+00 -1.4922054E-05 1.1199735E-03 3.3401251E-01 -2.0562872E-01 5.1725538E-02 23 8.2432822E-01 -6.0517320E-06 -3.2628017E-04 6.0915280E-02 2.1921897E-01 -6.5375585E-02 24 4.3258465E-01 3.2190194E-06 1.8717928E-04 3.4269959E-03 5.1315672E-01 -1.5201081E-01 25 2.2993722E-01 -2.0623063E-06 -1.4389335E-04 2.5953824E-04 3.7749541E-01 -1.6694629E-01 26 1.2266900E-01 1.4234636E-06 9.7950289E-05 2.7349726E-07 1.0203550E-01 -5.1265160E-02 27 6.6963726E-02 -9.2851003E-07 -5.9164312E-05 -7.6809603E-05 1.0311230E-02 2.4646698E-01 28 3.4802163E-02 4.6671892E-07 3.1802483E-05 1.2989876E-05 2.6464251E-03 4.8633773E-01 29 1.8303292E-02 -2.1704302E-07 -1.3906952E-05 -1.6952321E-05 2.8643709E-04 3.5921046E-01 30 9.5278206E-03 5.4756975E-08 3.6632392E-06 2.9375495E-06 1.1112715E-04 6.6408368E-02 3d 4d 1 3.4145262E+04 5.9876611E-06 -2.6421765E-06 2 8.4510333E+03 4.2846024E-05 -1.9018931E-05 3 2.9218443E+03 2.5525388E-04 -1.1284079E-04 4 1.2045901E+03 1.2740128E-03 -5.6718729E-04 5 5.5433477E+02 5.3558115E-03 -2.3833351E-03 6 2.7520883E+02 1.8669271E-02 -8.3900012E-03 7 1.4392116E+02 5.3321118E-02 -2.4104520E-02 8 7.8152800E+01 1.2402628E-01 -5.7184467E-02 9 4.3616053E+01 2.2449754E-01 -1.0290444E-01 10 2.4694140E+01 3.0670012E-01 -1.3671771E-01 11 1.4172258E+01 2.8863281E-01 -1.0151994E-01 12 8.1466177E+00 1.5852528E-01 6.9413904E-02 13 4.6303004E+00 4.2403529E-02 2.9719949E-01 14 2.5988068E+00 3.8829442E-03 3.9382967E-01 15 1.4336191E+00 1.5405968E-04 2.9265066E-01 16 7.2563872E-01 -6.7751947E-05 1.0056543E-01 17 3.1619082E-01 -1.0030817E-05 7.4073759E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 6s 1 7.3738827E+07 1.0120717E-06 -3.5519687E-07 1.6075320E-07 -7.4806237E-08 -2.9438873E-08 -8.1821142E-09 2 1.9480305E+07 6.8827348E-06 -2.4157902E-06 1.0932828E-06 -5.0876204E-07 -2.0019679E-07 -5.5642280E-08 3 6.5601038E+06 2.3869068E-05 -8.3791694E-06 3.7923911E-06 -1.7647946E-06 -6.9452541E-07 -1.9303310E-07 4 2.4310816E+06 7.5928445E-05 -2.6664241E-05 1.2067807E-05 -5.6158931E-06 -2.2097766E-06 -6.1418273E-07 5 9.7005239E+05 2.1683308E-04 -7.6180338E-05 3.4483847E-05 -1.6047501E-05 -6.3156389E-06 -1.7553358E-06 6 4.0547717E+05 5.9426320E-04 -2.0899539E-04 9.4607289E-05 -4.4028799E-05 -1.7324387E-05 -4.8151392E-06 7 1.7657476E+05 1.5406266E-03 -5.4267172E-04 2.4574734E-04 -1.1437129E-04 -4.5014034E-05 -1.2510969E-05 8 7.9615901E+04 3.8315479E-03 -1.3540258E-03 6.1337832E-04 -2.8550366E-04 -1.1233976E-04 -3.1223950E-05 9 3.7071497E+04 9.0986224E-03 -3.2338106E-03 1.4664843E-03 -6.8270909E-04 -2.6872720E-04 -7.4689127E-05 10 1.7760868E+04 2.0667903E-02 -7.4286217E-03 3.3739480E-03 -1.5713453E-03 -6.1833952E-04 -1.7186635E-04 11 8.7290025E+03 4.4442589E-02 -1.6304606E-02 7.4307361E-03 -3.4630290E-03 -1.3635152E-03 -3.7898170E-04 12 4.3964909E+03 8.8426406E-02 -3.3712166E-02 1.5452551E-02 -7.2112618E-03 -2.8386745E-03 -7.8906048E-04 13 2.2743647E+03 1.5609324E-01 -6.3709910E-02 2.9532967E-02 -1.3814387E-02 -5.4444506E-03 -1.5134112E-03 14 1.2130659E+03 2.3019104E-01 -1.0572560E-01 4.9936466E-02 -2.3459297E-02 -9.2448829E-03 -2.5703854E-03 15 6.6840859E+02 2.6092916E-01 -1.4353045E-01 7.0031397E-02 -3.3125366E-02 -1.3096656E-02 -3.6415805E-03 16 3.7928483E+02 2.0215078E-01 -1.3541851E-01 6.8751266E-02 -3.2843992E-02 -1.2959168E-02 -3.6056620E-03 17 2.2023295E+02 8.8981980E-02 -2.0157808E-02 8.2974381E-03 -3.7381898E-03 -1.5648026E-03 -4.3222259E-04 18 1.3059900E+02 1.6422416E-02 1.9720849E-01 -1.3749002E-01 7.0081445E-02 2.8439789E-02 7.9204607E-03 19 8.5547900E+01 1.2378025E-03 2.7123055E-01 -2.2129720E-01 1.1876365E-01 4.7466345E-02 1.3269369E-02 20 6.0285506E+01 2.0183514E-04 3.3683908E-01 -3.3692729E-01 1.8570850E-01 7.6799043E-02 2.1434766E-02 21 3.7711333E+01 3.3715813E-05 2.8207677E-01 -3.1180204E-01 1.8329262E-01 7.5146421E-02 2.1076343E-02 22 2.1439918E+01 -6.7997525E-05 7.3148233E-02 1.8256867E-01 -1.2703681E-01 -5.2081343E-02 -1.4654393E-02 23 1.3289959E+01 -1.6539949E-05 -7.4062119E-04 6.2391706E-01 -6.2473750E-01 -2.9975474E-01 -8.5637160E-02 24 8.1148761E+00 -6.8306758E-06 3.4640321E-03 4.4212775E-01 -5.9903013E-01 -2.8470326E-01 -8.1309713E-02 25 4.9238606E+00 2.3674133E-06 -1.7292383E-03 1.1776097E-01 8.5369793E-02 5.6815554E-02 1.6355378E-02 26 2.8662150E+00 6.7867181E-06 6.8813062E-04 1.1038569E-02 7.3906915E-01 5.1335942E-01 1.5633270E-01 27 1.6600959E+00 -3.1215626E-06 -4.9012532E-04 1.3706951E-03 5.5636583E-01 6.1600077E-01 2.0381641E-01 28 8.8246031E-01 4.3107534E-06 2.8667668E-04 -1.7455287E-06 1.0125567E-01 3.0011539E-02 -5.3575794E-03 29 5.3157502E-01 -4.6785883E-06 -1.9048684E-04 -5.3994227E-05 -5.2505924E-03 -5.9358227E-01 -2.2121101E-01 30 2.9709799E-01 3.3873670E-06 1.0323074E-04 -7.0547764E-05 4.3851970E-03 -6.1380442E-01 -3.4608605E-01 31 1.6274435E-01 -2.3704118E-06 -4.5264560E-05 3.3612115E-06 -1.1353606E-03 -1.7579781E-01 -2.3457095E-01 32 7.2825347E-02 1.9366671E-06 2.2258644E-05 -7.3413922E-06 5.9961283E-04 -5.8816771E-03 2.2694090E-01 33 3.9645198E-02 -1.9735204E-06 -1.4988561E-05 6.6871579E-06 -4.1920286E-04 5.3814167E-04 5.5803177E-01 34 2.2044152E-02 1.3709372E-06 6.4965578E-06 -2.4014191E-06 1.8365561E-04 -2.6069337E-07 4.0444912E-01 35 1.2198620E-02 -4.9816892E-07 -1.3789918E-06 1.0031011E-06 -4.7299000E-05 2.6466238E-05 8.0376764E-02 2p 3p 4p 5p 6p 1 3.7639205E+07 1.1849476E-08 -5.6386978E-09 2.5647399E-09 -9.1894026E-10 2.2115792E-10 2 8.2877554E+06 9.2114714E-08 -4.3914466E-08 1.9975459E-08 -7.1437596E-09 1.7180394E-09 3 2.1871636E+06 5.2169603E-07 -2.4858527E-07 1.1310061E-07 -4.0530625E-08 9.7548346E-09 4 6.4936049E+05 2.6753072E-06 -1.2778783E-06 5.8149306E-07 -2.0796542E-07 5.0014365E-08 5 2.1206356E+05 1.2893060E-05 -6.1574638E-06 2.8027435E-06 -1.0043758E-06 2.4172442E-07 6 7.5072371E+04 5.9057713E-05 -2.8273136E-05 1.2871839E-05 -4.6047893E-06 1.1075120E-06 7 2.8518804E+04 2.5450288E-04 -1.2189637E-04 5.5515068E-05 -1.9891905E-05 4.7870726E-06 8 1.1571701E+04 1.0141063E-03 -4.8728850E-04 2.2202184E-04 -7.9453323E-05 1.9111204E-05 9 4.9984566E+03 3.6723635E-03 -1.7705632E-03 8.0744700E-04 -2.8935809E-04 6.9633679E-05 10 2.2878547E+03 1.1929209E-02 -5.8023417E-03 2.6504328E-03 -9.4902420E-04 2.2828979E-04 11 1.1021215E+03 3.4325586E-02 -1.6937891E-02 7.7617848E-03 -2.7841045E-03 6.7005244E-04 12 5.5459389E+02 8.5618331E-02 -4.3442681E-02 2.0021020E-02 -7.1807395E-03 1.7276027E-03 13 2.8929935E+02 1.7684524E-01 -9.3289551E-02 4.3362855E-02 -1.5599849E-02 3.7557260E-03 14 1.5522669E+02 2.8327427E-01 -1.5761810E-01 7.4185520E-02 -2.6705451E-02 6.4265344E-03 15 8.5251584E+01 3.1073913E-01 -1.7285706E-01 8.1299307E-02 -2.9356252E-02 7.0731150E-03 16 4.7606138E+01 1.9426254E-01 -2.7676760E-02 2.4309295E-04 1.0336144E-03 -2.8701701E-04 17 2.6987769E+01 5.5448261E-02 2.5808886E-01 -1.7019273E-01 6.4907393E-02 -1.5694294E-02 18 1.5561376E+01 4.7940459E-03 4.5656709E-01 -3.3796391E-01 1.3445815E-01 -3.2734223E-02 19 9.0000063E+00 -6.5203960E-04 3.1939714E-01 -2.0377213E-01 7.2334237E-02 -1.7268987E-02 20 5.0785483E+00 -1.0163489E-03 8.5627519E-02 2.7010153E-01 -1.4038978E-01 3.4814688E-02 21 2.8045011E+00 -8.7029431E-04 6.0190667E-03 5.6721120E-01 -3.1616336E-01 8.0058995E-02 22 1.5399218E+00 -7.2024634E-04 1.1595733E-03 3.3396813E-01 -2.0561545E-01 5.1722933E-02 23 8.2432822E-01 -6.2202617E-04 -2.8510950E-04 6.0833192E-02 2.1922366E-01 -6.5374765E-02 24 4.3258465E-01 -5.5608303E-04 2.1849539E-04 3.3519318E-03 5.1316997E-01 -1.5201185E-01 25 2.2993722E-01 -4.0258784E-04 -1.1644421E-04 1.9882200E-04 3.7751324E-01 -1.6694853E-01 26 1.2266900E-01 -4.6927912E-04 1.2418136E-04 -6.3207994E-05 1.0204902E-01 -5.1269672E-02 27 6.6963726E-02 -1.5925356E-04 -4.7183800E-05 -1.0223525E-04 1.0316715E-02 2.4646456E-01 28 3.4802163E-02 -5.7276572E-04 6.5314462E-05 -6.6397996E-05 2.6612566E-03 4.8633238E-01 29 1.8303292E-02 1.7334741E-04 -2.3472961E-05 6.3550634E-06 2.8221265E-04 3.5921251E-01 30 9.5278206E-03 -6.6091662E-04 4.3818197E-05 -9.0535373E-05 1.2889073E-04 6.6402263E-02 3d 4d 1 3.4145262E+04 1.7909515E-06 -7.8693655E-07 2 8.4510333E+03 2.5250068E-05 -1.1227233E-05 3 2.9218443E+03 2.0031594E-04 -8.8469270E-05 4 1.2045901E+03 1.1331420E-03 -5.0437748E-04 5 5.5433477E+02 5.0475411E-03 -2.2448682E-03 6 2.7520883E+02 1.8105713E-02 -8.1335902E-03 7 1.4392116E+02 5.2474986E-02 -2.3711937E-02 8 7.8152800E+01 1.2301413E-01 -5.6699883E-02 9 4.3616053E+01 2.2357519E-01 -1.0246239E-01 10 2.4694140E+01 3.0608194E-01 -1.3643150E-01 11 1.4172258E+01 2.8836953E-01 -1.0146559E-01 12 8.1466177E+00 1.5839960E-01 6.9312792E-02 13 4.6303004E+00 4.2289177E-02 2.9709101E-01 14 2.5988068E+00 3.7984041E-03 3.9378465E-01 15 1.4336191E+00 8.4517591E-05 2.9263583E-01 16 7.2563872E-01 -1.0434529E-04 1.0055678E-01 17 3.1619082E-01 -5.1877760E-05 7.3892976E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 6s 1 7.3738827E+07 9.3591860E-05 -3.3365753E-05 1.5120354E-05 -7.0413647E-06 -2.7707077E-06 -7.7017845E-07 2 1.9480305E+07 2.1748026E-04 -7.7611886E-05 3.5170544E-05 -1.6379137E-05 -6.4446893E-06 -1.7914553E-06 3 6.5601038E+06 4.2275773E-04 -1.5104014E-04 6.8475082E-05 -3.1888264E-05 -1.2548600E-05 -3.4881116E-06 4 2.4310816E+06 7.7155813E-04 -2.7605897E-04 1.2515918E-04 -5.8288304E-05 -2.2934980E-05 -6.3752697E-06 5 9.7005239E+05 1.3868719E-03 -4.9734968E-04 2.2570419E-04 -1.0511019E-04 -4.1367114E-05 -1.1498563E-05 6 4.0547717E+05 2.4796726E-03 -8.9135060E-04 4.0464689E-04 -1.8846545E-04 -7.4160307E-05 -2.0613845E-05 7 1.7657476E+05 4.4746028E-03 -1.6146542E-03 7.3411215E-04 -3.4193161E-04 -1.3458959E-04 -3.7406120E-05 8 7.9615901E+04 8.2035841E-03 -2.9737177E-03 1.3528549E-03 -6.3029151E-04 -2.4803935E-04 -6.8941434E-05 9 3.7071497E+04 1.5351999E-02 -5.6095088E-03 2.5568314E-03 -1.1914471E-03 -4.6912005E-04 -1.3040901E-04 10 1.7760868E+04 2.9176046E-02 -1.0796169E-02 4.9277999E-03 -2.2974719E-03 -9.0455879E-04 -2.5146619E-04 11 8.7290025E+03 5.5269985E-02 -2.0924048E-02 9.5870212E-03 -4.4721837E-03 -1.7611482E-03 -4.8949223E-04 12 4.3964909E+03 1.0060870E-01 -3.9635767E-02 1.8260037E-02 -8.5277219E-03 -3.3565112E-03 -9.3289182E-04 13 2.2743647E+03 1.6692265E-01 -7.0528896E-02 3.2867754E-02 -1.5387680E-02 -6.0650773E-03 -1.6859313E-03 14 1.2130659E+03 2.3565088E-01 -1.1215344E-01 5.3252771E-02 -2.5054147E-02 -9.8775513E-03 -2.7464956E-03 15 6.6840859E+02 2.5903499E-01 -1.4778422E-01 7.2489285E-02 -3.4331520E-02 -1.3579298E-02 -3.7759896E-03 16 3.7928483E+02 1.9622315E-01 -1.3588826E-01 6.9249879E-02 -3.3113318E-02 -1.3068110E-02 -3.6362351E-03 17 2.2023295E+02 8.4726249E-02 -1.7173101E-02 6.5091651E-03 -2.8383172E-03 -1.2044064E-03 -3.3144125E-04 18 1.3059900E+02 1.5110524E-02 2.0094059E-01 -1.4080458E-01 7.1840185E-02 2.9153425E-02 8.1192429E-03 19 8.5547900E+01 9.9892253E-04 2.7148860E-01 -2.2275396E-01 1.1973129E-01 4.7871989E-02 1.3383786E-02 20 6.0285506E+01 7.2206850E-05 3.3677993E-01 -3.3854019E-01 1.8668002E-01 7.7204240E-02 2.1547851E-02 21 3.7711333E+01 3.9311430E-05 2.8053908E-01 -3.1114506E-01 1.8305773E-01 7.5063764E-02 2.1053995E-02 22 2.1439918E+01 -8.5071910E-05 7.2473203E-02 1.8418625E-01 -1.2834089E-01 -5.2656238E-02 -1.4816893E-02 23 1.3289959E+01 3.3606851E-06 -8.7397012E-04 6.2420359E-01 -6.2576255E-01 -3.0031783E-01 -8.5800995E-02 24 8.1148761E+00 -2.6571112E-05 3.4750076E-03 4.4158063E-01 -5.9888768E-01 -2.8463450E-01 -8.1289151E-02 25 4.9238606E+00 1.2449700E-05 -1.7533334E-03 1.1753177E-01 8.5835079E-02 5.7080879E-02 1.6431594E-02 26 2.8662150E+00 -6.0817016E-06 7.0320903E-04 1.1005929E-02 7.3918139E-01 5.1355658E-01 1.5639951E-01 27 1.6600959E+00 3.6865767E-06 -5.0284296E-04 1.3631810E-03 5.5622227E-01 6.1599561E-01 2.0381872E-01 28 8.8246031E-01 -2.8605289E-06 2.9605371E-04 -9.4046107E-07 1.0121259E-01 2.9947582E-02 -5.3838949E-03 29 5.3157502E-01 1.4234341E-06 -1.9956827E-04 -5.6783111E-05 -5.2575098E-03 -5.9360466E-01 -2.2122324E-01 30 2.9709799E-01 -1.0798745E-06 1.0896902E-04 -6.8563174E-05 4.3871263E-03 -6.1378802E-01 -3.4609086E-01 31 1.6274435E-01 3.5535583E-07 -4.9007117E-05 1.3328667E-06 -1.1358316E-03 -1.7578701E-01 -2.3456756E-01 32 7.2825347E-02 -2.3778317E-07 2.5026205E-05 -5.8312206E-06 5.9952559E-04 -5.8818407E-03 2.2694408E-01 33 3.9645198E-02 1.3757040E-07 -1.7774068E-05 5.2735381E-06 -4.1945934E-04 5.3919411E-04 5.5803243E-01 34 2.2044152E-02 -7.7183579E-08 8.3319769E-06 -1.4157155E-06 1.8384362E-04 -6.9487820E-07 4.0444777E-01 35 1.2198620E-02 1.2318949E-08 -2.0333286E-06 6.1954094E-07 -4.7393403E-05 2.6578721E-05 8.0376380E-02 2p 3p 4p 5p 6p 1 3.7639205E+07 1.9087460E-06 -9.0085774E-07 4.0957634E-07 -1.4674593E-07 3.5315660E-08 2 8.2877554E+06 6.4355539E-06 -3.0383309E-06 1.3789991E-06 -4.9286677E-07 1.1853007E-07 3 2.1871636E+06 1.7049787E-05 -8.0602934E-06 3.6661304E-06 -1.3138426E-06 3.1620550E-07 4 6.4936049E+05 4.2526099E-05 -2.0126745E-05 9.1383599E-06 -3.2660668E-06 7.8543804E-07 5 2.1206356E+05 1.0331495E-04 -4.9025098E-05 2.2312196E-05 -7.9972505E-06 1.9247559E-06 6 7.5072371E+04 2.5443507E-04 -1.2105204E-04 5.5021761E-05 -1.9670976E-05 4.7307372E-06 7 2.8518804E+04 6.5483800E-04 -3.1270234E-04 1.4244090E-04 -5.1054705E-05 1.2287330E-05 8 1.1571701E+04 1.7907713E-03 -8.5904946E-04 3.9118287E-04 -1.3993934E-04 3.3657919E-05 9 4.9984566E+03 5.0941018E-03 -2.4576864E-03 1.1213706E-03 -4.0196127E-04 9.6736559E-05 10 2.2878547E+03 1.4356204E-02 -6.9942127E-03 3.1956779E-03 -1.1441918E-03 2.7523209E-04 11 1.1021215E+03 3.8088426E-02 -1.8843128E-02 8.6404253E-03 -3.0998321E-03 7.4605937E-04 12 5.5459389E+02 9.0670561E-02 -4.6136768E-02 2.1274595E-02 -7.6308773E-03 1.8359015E-03 13 2.8929935E+02 1.8229355E-01 -9.6429283E-02 4.4849056E-02 -1.6136735E-02 3.8850554E-03 14 1.5522669E+02 2.8748480E-01 -1.6034471E-01 7.5507731E-02 -2.7183651E-02 6.5416371E-03 15 8.5251584E+01 3.1262222E-01 -1.7407440E-01 8.1877889E-02 -2.9566122E-02 7.1237541E-03 16 4.7606138E+01 1.9496924E-01 -2.7276479E-02 -1.0419002E-04 1.1723549E-03 -3.2085901E-04 17 2.6987769E+01 5.6343772E-02 2.5889763E-01 -1.7088414E-01 6.5181783E-02 -1.5760868E-02 18 1.5561376E+01 5.8430255E-03 4.5673462E-01 -3.3840841E-01 1.3465757E-01 -3.2783370E-02 19 9.0000063E+00 3.3204983E-04 3.1903898E-01 -2.0352931E-01 7.2219845E-02 -1.7240492E-02 20 5.0785483E+00 -1.0678062E-04 8.5450266E-02 2.7047916E-01 -1.4057800E-01 3.4861256E-02 21 2.8045011E+00 -8.0727816E-05 5.9475096E-03 5.6736958E-01 -3.1627999E-01 8.0089500E-02 22 1.5399218E+00 -1.5297504E-05 1.1202607E-03 3.3399482E-01 -2.0562302E-01 5.1724040E-02 23 8.2432822E-01 -5.9902267E-06 -3.2763982E-04 6.0907589E-02 2.1923896E-01 -6.5381019E-02 24 4.3258465E-01 3.1189834E-06 1.8783274E-04 3.4250679E-03 5.1316528E-01 -1.5201333E-01 25 2.2993722E-01 -2.0185500E-06 -1.4439255E-04 2.5995282E-04 3.7749449E-01 -1.6694726E-01 26 1.2266900E-01 1.3882120E-06 9.8253408E-05 -1.8359961E-07 1.0203420E-01 -5.1264669E-02 27 6.6963726E-02 -9.0752067E-07 -5.9360307E-05 -7.6552765E-05 1.0310942E-02 2.4646823E-01 28 3.4802163E-02 4.5510132E-07 3.1900873E-05 1.2853232E-05 2.6464368E-03 4.8633830E-01 29 1.8303292E-02 -2.1223684E-07 -1.3951439E-05 -1.6895088E-05 2.8641594E-04 3.5921037E-01 30 9.5278206E-03 5.3383881E-08 3.6748740E-06 2.9224183E-06 1.1112615E-04 6.6408281E-02 3d 4d 1 3.4145262E+04 6.6420250E-06 -2.9209055E-06 2 8.4510333E+03 4.5644633E-05 -2.0274194E-05 3 2.9218443E+03 2.6475537E-04 -1.1692805E-04 4 1.2045901E+03 1.3040499E-03 -5.8053786E-04 5 5.5433477E+02 5.4386574E-03 -2.4196943E-03 6 2.7520883E+02 1.8855117E-02 -8.4735499E-03 7 1.4392116E+02 5.3646429E-02 -2.4251582E-02 8 7.8152800E+01 1.2447471E-01 -5.7396855E-02 9 4.3616053E+01 2.2493989E-01 -1.0311182E-01 10 2.4694140E+01 3.0699724E-01 -1.3686117E-01 11 1.4172258E+01 2.8872444E-01 -1.0154716E-01 12 8.1466177E+00 1.5850482E-01 6.9494182E-02 13 4.6303004E+00 4.2385978E-02 2.9728244E-01 14 2.5988068E+00 3.8793041E-03 3.9386472E-01 15 1.4336191E+00 1.5384277E-04 2.9265241E-01 16 7.2563872E-01 -6.7815911E-05 1.0056153E-01 17 3.1619082E-01 -1.0021798E-05 7.4067481E-03 Exponents of 5s5p polarizing functions ====================================== s p d f g Cs 5.3936843E-02 4.1589451E-02 9.9252003E-02 1.3735306E-01 2.3720419E-01 Ba 7.6639683E-02 5.7767370E-02 1.2336558E-01 1.6596584E-01 2.8268689E-01 Exponents of 6s6p correlating functions ======================================= d d f g Cs 7.6473401E-02 2.4757205E-02 5.6378843E-02 Ba 9.4908856E-02 3.9189225E-02 1.0067112E-01 1.1771315E-01 Exponents of 5s5p correlating functions ======================================= d d d f f g Cs 1.2608824E+00 6.1731585E-01 2.6210830E-01 7.7285954E-01 3.6272695E-01 6.2641744E-01 Ba 1.4336192E+00 7.2563872E-01 3.1619082E-01 8.8221449E-01 4.2537696E-01 7.2453758E-01 Exponents of 4d correlating functions ===================================== f f f g g h Cs 1.0944330E+01 4.0712805E+00 1.6635534E+00 5.1712851E+00 2.3391365E+00 4.2379812E+00 Ba 1.2876094E+01 4.5756327E+00 1.8632307E+00 5.5602577E+00 2.5510110E+00 4.5885834E+00 Exponents of 3d core correlating functions ========================================== f f f g g h Cs 7.5151406E+01 2.9482233E+01 1.0944330E+01 5.9459509E+01 2.2606714E+01 3.9583169E+01 Ba 8.1627308E+01 3.2589305E+01 1.2876094E+01 6.2515943E+01 2.3818393E+01 4.1724357E+01 Exponents of 2s2p core correlating functions ============================================ f f g Cs 3.4993661E+02 1.3569939E+02 2.3869979E+02 Ba 3.6671311E+02 1.4203188E+02 2.4887103E+02 Exponents of 1s core correlating functions ========================================== f Cs 2.9768952E+03 Ba 3.1128262E+03