4p-Block Quadruple-Zeta Basis Set Archive ========================================= Date: 22 Nov 2011 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. Basis sets available from the Dirac web site, http://dirac.chem.sdu.dk. For the core correlating functions for n=1 and 2, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2012) 131, 1217. DOI: 10.1007/s00214-012-1217-8. Basis sets are available from the Dirac web site, http://dirac.chem.sdu.dk. This archive contains the exponents and the SCF spinor or orbital coefficients, given with respect to normalized (spherical or 2-spinor) Gaussian functions, for the double-zeta basis sets described in the above article. NOTE: Functions are counted from the function with the smallest exponent to the largest. The SCF exponent sets were generated as follows: * Optimization of the s, p, and d sets separately, on the total energy of the configuration average of the s^2 p^n configuration, to yield a 30s 21p 12d set. * Replacement of the outermost 2 SCF d exponents with the valence correlating 3d exponent set and reoptimization of the other 10 d exponents, with the correlating d exponents fixed The resulting primitive basis set is a 30s 21p 13d set. In all the following descriptions, this is the set referred to as the SCF exponent set. The correlating exponents were generated as follows * A 3d2f1g exponent set for 4s4p correlation was optimized in MR-SDCI calculations on the ground configuration, with 3 s and 3 p exponents from the SCF set included in the correlating space and held fixed. * A 3f2g1h exponent set for 3d correlation was optimized in MR-SDCI calculations on the ground configuration, with double excitations from the 3d shell into the f shell coupled to J=0. * The inner core exponents were optimized in MR-SDCI calculations on the ground configuration, with double excitations from the specified shell into the correlating spinors, coupled to J=0. The correlating sets were 3p2d1f for the 1s and 3d2f1g for the 2s2p. Three exponents from each of the occupied symmetries were used and frozen and the rest were optimized. The diffuse exponent sets were generated as follows. * An s exponent and a p exponent were optimized in SCF calculations on the negative ion for Ga - Br, with the remaining s and p exponents fixed * A dfg exponent set was optimized in MR-SDCI calculations on the negative ion for Ga - Br, with 3 s and 3 p exponents from the SCF set, the correlating 3d2f1g set, and the diffuse sp set included in the correlating space, i.e. a 4s4p4d3f2g correlating space. * The s and p exponents were extrapolated in a geometric sequence from Se and Br to obtain exponents for Kr. The d, f, and g exponents for Kr were determined by multiplying the smallest correlating exponent for Kr by the ratio of the diffuse exponent to the smallest correlating exponent for Br. 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 diffuse s, p, d, f, and g functions. 4. Exponents of valence correlating functions. 5. Exponents of core correlating functions. Basis set construction. ---------------------- Several different types of basis sets may be constructed by adding primitive functions. These basis sets are described below. NOTE: Functions are counted from the function with the smallest exponent to the largest. 1. Valence flexibility (equivalent to cc-pvqz). To the SCF occupied set, add the following: 1st, 2nd, and 4th s primitives from the SCF set 1st, 3rd, and 4th p primitives from the SCF set 1st, 2nd, and 3rd d primitives from the SCF set (correlating 3d) valence correlating 2f1g functions. This it the recommended valence contraction, because it provides the best balance between valence flexibility and valence correlation. There is less than 100 uEh spread in the energies for all possible choices of 3 of the outermost 4 p functions. This basis set has a less-than-optimal correlation energy. Losses in the s set relative to the best correlation energy are up to 64 uEh for Kr, and in the p set vary from 35 uEh for Ga to 923 uEh for Kr. The optimum p set is 3rd, 4th, 5th, which does not provide the best valence flexibility and correlates the second innermost antinode of the 4p function. The losses in the s set are insignificant, but the losses in the p set might be significant in an extrapolation. However, extrapolation is used to obtain accurate results, and without core correlation, the extrapolation might not be useful. The addition of the core correlating set (set 2 below) adds the functions that provide the optimum p correlation. An alternative for the p set is 1st, 2nd, 4th, which has smaller losses but does not provide the optimum p correlation when the core set is added. A contraction designed for optimum valence correlation is given in basis set 3. (HF + 3s3p3d2f1g valence) 2. Core-valence flexibility. To basis set 1, add the following: 5th, 6th, and 7th s primitives from the SCF set 5th, 6th, and 7th p primitives from the SCF set 4th, 6th, and 7th d primitives from the SCF set core correlating 3f2g1h functions. (HF + 3s3p3d2f1g valence + 3s3p3d3f2g1h core) 3. Valence correlation. To the SCF occupied set, add the following: 3rd, 4th, and 5th s primitives from the SCF set 3rd, 4th, and 5th p primitives from the SCF set 1st, 2nd, and 3rd d primitives from the SCF set (correlating 3d) valence correlating 2f1g functions. Note: The outermost s and p primitives are not uncontracted in this basis set, which could result in less-than-optimal valence flexibility, and might degrade the quality of molecular calculations. The s set is not quite optimal for Ge, Ga and As, but the errors are about 10 uEh. The optimal s set for these elements is 1st, 2nd, and 4th. (HF + 3s3p3d2f1g valence) 4. Core-valence correlation. To basis set 3, add the following: 6th, 7th, and 8th s primitives from the SCF set 6th, 7th, and 8th p primitives from the SCF set 4th, 6th, and 7th d primitives from the SCF set core correlating 3f2g1h functions. (HF + 3s3p3d2f1g valence + 3s3p3d3f2g1h core) 5. 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. 6. Diffuse basis: add the diffuse s, p, d, f, and g functions to any of the above basis sets. Dirac-Hartree-Fock basis sets ============================= ** Ga 69 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.9608945E+07 2.7502144E-06 -8.7170268E-07 3.3365716E-07 -7.8274213E-08 2 2.4483172E+07 7.6269899E-06 -2.4197914E-06 9.2631772E-07 -2.1729640E-07 3 7.6155249E+06 1.8380754E-05 -5.8377183E-06 2.2350404E-06 -5.2436882E-07 4 2.6523706E+06 4.1406506E-05 -1.3170994E-05 5.0435675E-06 -1.1831027E-06 5 1.0171238E+06 9.1196109E-05 -2.9053454E-05 1.1127786E-05 -2.6110843E-06 6 4.2062390E+05 1.9772601E-04 -6.3110457E-05 2.4176882E-05 -5.6709634E-06 7 1.8442879E+05 4.3143266E-04 -1.3793162E-04 5.2852834E-05 -1.2404160E-05 8 8.4129702E+04 9.5169589E-04 -3.0492405E-04 1.1686663E-04 -2.7410120E-05 9 3.9530738E+04 2.1079036E-03 -6.7688527E-04 2.5951435E-04 -6.0918874E-05 10 1.9052958E+04 4.6428349E-03 -1.4967991E-03 5.7410684E-04 -1.3464826E-04 11 9.3966630E+03 1.0101452E-02 -3.2760278E-03 1.2575818E-03 -2.9529303E-04 12 4.7297977E+03 2.1518895E-02 -7.0609912E-03 2.7142680E-03 -6.3669802E-04 13 2.4251843E+03 4.4270291E-02 -1.4828489E-02 5.7155375E-03 -1.3429746E-03 14 1.2648078E+03 8.6087096E-02 -2.9979456E-02 1.1611167E-02 -2.7259623E-03 15 6.7002456E+02 1.5275818E-01 -5.6995483E-02 2.2274496E-02 -5.2446523E-03 16 3.6044370E+02 2.3255262E-01 -9.8255256E-02 3.9026355E-02 -9.1896115E-03 17 1.9699084E+02 2.7495057E-01 -1.4276196E-01 5.8368308E-02 -1.3836369E-02 18 1.0912016E+02 2.1571319E-01 -1.4792384E-01 6.3173872E-02 -1.4991768E-02 19 6.0909065E+01 8.8114842E-02 -3.4807957E-02 1.5250396E-02 -3.7459001E-03 20 3.3583092E+01 1.2472718E-02 2.3793278E-01 -1.2812747E-01 3.1643506E-02 21 1.8903427E+01 6.2810671E-04 4.6996940E-01 -3.3277916E-01 8.4822155E-02 22 1.0703075E+01 1.4564979E-04 3.5252019E-01 -3.4391207E-01 9.2008623E-02 23 6.0010872E+00 -4.5154804E-05 9.9205126E-02 2.9771951E-02 -1.4113578E-02 24 3.2259102E+00 -3.5649147E-05 8.9449021E-03 4.8895916E-01 -1.5535060E-01 25 1.7159090E+00 -1.1714978E-05 1.4607990E-03 5.4077683E-01 -2.3888418E-01 26 8.9096645E-01 -3.0293072E-06 2.4990222E-04 1.9814442E-01 -1.8411949E-01 27 3.6145897E-01 4.2418585E-07 3.7778519E-05 1.0627628E-02 1.4681240E-01 28 1.8741318E-01 -2.4179456E-07 -1.6255898E-05 -1.5498585E-03 4.8062429E-01 29 9.0412577E-02 1.5169595E-07 4.4045613E-06 4.9057799E-04 4.6076451E-01 30 4.2340567E-02 -2.4137659E-08 -1.6542513E-06 -7.6464255E-05 1.1329116E-01 2p- 3p- 4p- 1 1.5929707E+06 1.2160712E-05 -4.6249223E-06 7.5524181E-07 2 2.3381294E+05 3.9149228E-05 -1.4891101E-05 2.4314894E-06 3 5.0942269E+04 1.1276524E-04 -4.2903524E-05 7.0076484E-06 4 1.4173351E+04 3.2209260E-04 -1.2267756E-04 2.0026965E-05 5 4.7413709E+03 9.9433097E-04 -3.7925042E-04 6.1990189E-05 6 1.8174337E+03 3.2584515E-03 -1.2474188E-03 2.0365437E-04 7 7.6929206E+02 1.0492397E-02 -4.0396413E-03 6.6112925E-04 8 3.5028399E+02 3.1085082E-02 -1.2124406E-02 1.9827852E-03 9 1.6857189E+02 8.0767265E-02 -3.2230596E-02 5.2954134E-03 10 8.4662869E+01 1.7331224E-01 -7.1735862E-02 1.1798821E-02 11 4.3811814E+01 2.8712772E-01 -1.2420046E-01 2.0603264E-02 12 2.3188317E+01 3.2962162E-01 -1.4895774E-01 2.4697948E-02 13 1.2430737E+01 2.1225275E-01 -4.6602493E-02 6.6169538E-03 14 6.6022146E+00 5.8317887E-02 2.0680086E-01 -4.1341782E-02 15 3.4417803E+00 5.2630116E-03 4.1136320E-01 -8.0330034E-02 16 1.7599101E+00 1.0321972E-03 3.7374376E-01 -8.4081226E-02 17 8.7201012E-01 1.3141170E-04 1.4948752E-01 -2.3062466E-02 18 3.6639768E-01 6.1480621E-05 1.4068336E-02 1.5946116E-01 19 1.5908883E-01 -2.1583239E-05 -2.8227995E-04 3.9524214E-01 20 6.8255600E-02 8.5046278E-06 4.3998285E-04 4.4524207E-01 21 2.8984731E-02 -2.8875709E-06 -7.3961060E-05 1.5941698E-01 2p+ 3p+ 4p+ 1 1.5929707E+06 1.1965361E-07 -4.5510949E-08 7.4295480E-09 2 2.3381294E+05 1.5398319E-06 -5.8662800E-07 9.5484295E-08 3 5.0942269E+04 1.4123803E-05 -5.3770642E-06 8.7765958E-07 4 1.4173351E+04 9.7894485E-05 -3.7326242E-05 6.0783935E-06 5 4.7413709E+03 5.3011311E-04 -2.0220643E-04 3.3001915E-05 6 1.8174337E+03 2.3493335E-03 -8.9930772E-04 1.4652934E-04 7 7.6929206E+02 8.7900774E-03 -3.3821717E-03 5.5243967E-04 8 3.5028399E+02 2.8072714E-02 -1.0940814E-02 1.7858945E-03 9 1.6857189E+02 7.5998546E-02 -3.0291593E-02 4.9659157E-03 10 8.4662869E+01 1.6748127E-01 -6.9224022E-02 1.1364412E-02 11 4.3811814E+01 2.8344216E-01 -1.2244103E-01 2.0259974E-02 12 2.3188317E+01 3.3258821E-01 -1.5086978E-01 2.4991756E-02 13 1.2430737E+01 2.2019055E-01 -5.5043184E-02 8.1105906E-03 14 6.6022146E+00 6.2919379E-02 1.9548150E-01 -3.8920432E-02 15 3.4417803E+00 5.9137192E-03 4.0687233E-01 -7.9138598E-02 16 1.7599101E+00 1.1028960E-03 3.8093137E-01 -8.4999487E-02 17 8.7201012E-01 1.3867941E-04 1.5938896E-01 -2.8231534E-02 18 3.6639768E-01 6.6918903E-05 1.6133598E-02 1.5092940E-01 19 1.5908883E-01 -2.3676100E-05 -4.3978995E-04 3.8975359E-01 20 6.8255600E-02 9.3940955E-06 5.4590809E-04 4.5030032E-01 21 2.8984731E-02 -3.1847154E-06 -9.9044047E-05 1.6937771E-01 3d- 1 1.1874962E+03 9.2917481E-05 2 3.4456018E+02 8.1189695E-04 3 1.3130806E+02 4.7012099E-03 4 5.7493508E+01 1.9133303E-02 5 2.7136284E+01 5.7503926E-02 6 1.3439933E+01 1.3354671E-01 7 6.8511034E+00 2.2847044E-01 8 3.4999884E+00 2.8995440E-01 9 1.7663053E+00 2.8436076E-01 10 8.7804042E-01 2.0735715E-01 11 4.3141448E-01 9.6573637E-02 12 2.0957447E-01 2.3028415E-02 13 8.3120762E-02 1.4644404E-03 3d+ 1 1.1874962E+03 7.2167767E-05 2 3.4456018E+02 7.4211500E-04 3 1.3130806E+02 4.4884740E-03 4 5.7493508E+01 1.8636401E-02 5 2.7136284E+01 5.6546780E-02 6 1.3439933E+01 1.3197218E-01 7 6.8511034E+00 2.2662118E-01 8 3.4999884E+00 2.8888856E-01 9 1.7663053E+00 2.8503113E-01 10 8.7804042E-01 2.0973369E-01 11 4.3141448E-01 9.9041868E-02 12 2.0957447E-01 2.4179419E-02 13 8.3120762E-02 1.5768627E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.9608945E+07 -7.9546760E-06 2.5191410E-06 -9.6414465E-07 2.2620675E-07 2 2.4483172E+07 -2.9009198E-05 9.1876982E-06 -3.5163484E-06 8.2475816E-07 3 7.6155249E+06 -6.3512115E-05 2.0114172E-05 -7.6983109E-06 1.8062630E-06 4 2.6523706E+06 -1.2915757E-04 4.0911559E-05 -1.5657959E-05 3.6722428E-06 5 1.0171238E+06 -2.4012889E-04 7.6060207E-05 -2.9111376E-05 6.8311853E-06 6 4.2062390E+05 -4.2807662E-04 1.3564827E-04 -5.1918255E-05 1.2174846E-05 7 1.8442879E+05 -7.4061691E-04 2.3473465E-04 -8.9850519E-05 2.1087006E-05 8 8.4129702E+04 -1.2645682E-03 4.0123465E-04 -1.5359295E-04 3.6014229E-05 9 3.9530738E+04 -2.1199499E-03 6.7353594E-04 -2.5789300E-04 6.0533189E-05 10 1.9052958E+04 -3.4842940E-03 1.1108115E-03 -4.2547165E-04 9.9762921E-05 11 9.3966630E+03 -5.6040087E-03 1.7967181E-03 -6.8874543E-04 1.6170287E-04 12 4.7297977E+03 -8.7834650E-03 2.8492867E-03 -1.0937406E-03 2.5650609E-04 13 2.4251843E+03 -1.3271612E-02 4.3957296E-03 -1.6919974E-03 3.9750656E-04 14 1.2648078E+03 -1.8965946E-02 6.5339418E-03 -2.5273482E-03 5.9323433E-04 15 6.7002456E+02 -2.4783974E-02 9.1530853E-03 -3.5728332E-03 8.4112124E-04 16 3.6044370E+02 -2.7888341E-02 1.1670167E-02 -4.6302586E-03 1.0901303E-03 17 1.9699084E+02 -2.4496684E-02 1.2606881E-02 -5.1495511E-03 1.2205735E-03 18 1.0912016E+02 -1.4345386E-02 9.7628577E-03 -4.1670247E-03 9.8880595E-04 19 6.0909065E+01 -4.3843391E-03 1.7392154E-03 -7.6426364E-04 1.8770576E-04 20 3.3583092E+01 -4.6103776E-04 -8.6984248E-03 4.6772518E-03 -1.1549353E-03 21 1.8903427E+01 -1.7299277E-05 -1.2918101E-02 9.1366594E-03 -2.3285478E-03 22 1.0703075E+01 -3.0447894E-06 -7.2958149E-03 7.1114570E-03 -1.9024733E-03 23 6.0010872E+00 7.1696505E-07 -1.5376784E-03 -4.5911902E-04 2.1783707E-04 24 3.2259102E+00 3.9942963E-07 -1.0161826E-04 -5.5499263E-03 1.7630664E-03 25 1.7159090E+00 1.0089393E-07 -1.2109441E-05 -4.4772303E-03 1.9775100E-03 26 8.9096645E-01 1.6481751E-08 -1.4874150E-06 -1.1821515E-03 1.0983406E-03 27 3.6145897E-01 -8.2950569E-10 -1.4555893E-07 -4.0385385E-05 -5.5779210E-04 28 1.8741318E-01 1.3516443E-10 4.5796755E-08 4.2407318E-06 -1.3149324E-03 29 9.0412577E-02 -5.6713489E-11 -8.9407067E-09 -9.3227908E-07 -8.7557150E-04 30 4.2340567E-02 -3.1940062E-11 2.3056888E-09 9.9428819E-08 -1.4732449E-04 2p- 3p- 4p- 1 1.5929707E+06 -2.1046716E-06 8.0067293E-07 -1.3085775E-07 2 2.3381294E+05 -9.2547719E-06 3.5245306E-06 -5.7498929E-07 3 5.0942269E+04 -3.4615794E-05 1.3181739E-05 -2.1552626E-06 4 1.4173351E+04 -1.1530883E-04 4.3973227E-05 -7.1744712E-06 5 4.7413709E+03 -3.4021752E-04 1.2983283E-04 -2.1231785E-05 6 1.8174337E+03 -8.9849313E-04 3.4410034E-04 -5.6168095E-05 7 7.6929206E+02 -2.1317897E-03 8.2083713E-04 -1.3435404E-04 8 3.5028399E+02 -4.5108132E-03 1.7595357E-03 -2.8773606E-04 9 1.6857189E+02 -8.3458200E-03 3.3307525E-03 -5.4725419E-04 10 8.4662869E+01 -1.2848760E-02 5.3195867E-03 -8.7495142E-04 11 4.3811814E+01 -1.5401722E-02 6.6650974E-03 -1.1057084E-03 12 2.3188317E+01 -1.2893414E-02 5.8317261E-03 -9.6700852E-04 13 1.2430737E+01 -6.0717425E-03 1.3342774E-03 -1.8948142E-04 14 6.6022146E+00 -1.1991542E-03 -4.3370407E-03 8.6677217E-04 15 3.4417803E+00 -6.3676331E-05 -6.2278486E-03 1.2160301E-03 16 1.7599101E+00 -1.8208821E-06 -4.0463008E-03 9.1020223E-04 17 8.7201012E-01 5.8549957E-06 -1.1396055E-03 1.7588402E-04 18 3.6639768E-01 3.4566821E-06 -6.9805974E-05 -7.8738241E-04 19 1.5908883E-01 2.2592185E-06 7.3073270E-07 -1.2861148E-03 20 6.8255600E-02 6.6311510E-07 -9.9637502E-07 -9.4902317E-04 21 2.8984731E-02 1.0744088E-06 1.0774534E-08 -2.2139897E-04 2p+ 3p+ 4p+ 1 1.5929707E+06 -4.4485190E-07 1.6899415E-07 -2.7629097E-08 2 2.3381294E+05 -3.6098285E-06 1.3742654E-06 -2.2350499E-07 3 5.0942269E+04 -1.9855407E-05 7.5487726E-06 -1.2323463E-06 4 1.4173351E+04 -8.2256918E-05 3.1322262E-05 -5.0992767E-06 5 4.7413709E+03 -2.7483938E-04 1.0468335E-04 -1.7083998E-05 6 1.8174337E+03 -7.8101639E-04 2.9855692E-04 -4.8637084E-05 7 7.6929206E+02 -1.9394402E-03 7.4524812E-04 -1.2171419E-04 8 3.5028399E+02 -4.2282797E-03 1.6458571E-03 -2.6862105E-04 9 1.6857189E+02 -7.9950422E-03 3.1830165E-03 -5.2175879E-04 10 8.4662869E+01 -1.2534470E-02 5.1756364E-03 -8.4959296E-04 11 4.3811814E+01 -1.5291336E-02 6.5998406E-03 -1.0919714E-03 12 2.3188317E+01 -1.3069034E-02 5.9242986E-03 -9.8131678E-04 13 1.2430737E+01 -6.3389706E-03 1.5854154E-03 -2.3370658E-04 14 6.6022146E+00 -1.3202875E-03 -4.0964150E-03 8.1553293E-04 15 3.4417803E+00 -8.9600439E-05 -6.1582364E-03 1.1977159E-03 16 1.7599101E+00 -1.1935935E-05 -4.1232446E-03 9.1996926E-04 17 8.7201012E-01 -1.0599062E-06 -1.2144518E-03 2.1510320E-04 18 3.6639768E-01 -3.2918373E-07 -7.9683739E-05 -7.4535226E-04 19 1.5908883E-01 7.6335225E-08 1.4315183E-06 -1.2683201E-03 20 6.8255600E-02 -1.9677000E-08 -1.1637515E-06 -9.5982533E-04 21 2.8984731E-02 4.3085232E-09 1.3760061E-07 -2.3526800E-04 3d- 1 1.1874962E+03 -2.4964840E-05 2 3.4456018E+02 -1.3679847E-04 3 1.3130806E+02 -5.0727904E-04 4 5.7493508E+01 -1.3862174E-03 5 2.7136284E+01 -2.8782013E-03 6 1.3439933E+01 -4.7157453E-03 7 6.8511034E+00 -5.7663556E-03 8 3.4999884E+00 -5.2334334E-03 9 1.7663053E+00 -3.6468631E-03 10 8.7804042E-01 -1.8751366E-03 11 4.3141448E-01 -6.1209010E-04 12 2.0957447E-01 -1.0167433E-04 13 8.3120762E-02 -4.0172046E-06 3d+ 1 1.1874962E+03 -2.3105124E-05 2 3.4456018E+02 -1.3080332E-04 3 1.3130806E+02 -4.9268153E-04 4 5.7493508E+01 -1.3591134E-03 5 2.7136284E+01 -2.8386313E-03 6 1.3439933E+01 -4.6671715E-03 7 6.8511034E+00 -5.7246757E-03 8 3.4999884E+00 -5.2168304E-03 9 1.7663053E+00 -3.6567837E-03 10 8.7804042E-01 -1.8971998E-03 11 4.3141448E-01 -6.2799992E-04 12 2.0957447E-01 -1.0685852E-04 13 8.3120762E-02 -4.3888092E-06 ** Ge 74 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0065330E+08 2.9460270E-06 -9.3837732E-07 3.6292728E-07 -9.3794178E-08 2 2.5879542E+07 7.8395711E-06 -2.4995288E-06 9.6685500E-07 -2.4985325E-07 3 8.4161465E+06 1.8248771E-05 -5.8242783E-06 2.2531414E-06 -5.8234786E-07 4 3.0280951E+06 3.9940681E-05 -1.2766954E-05 4.9400821E-06 -1.2765771E-06 5 1.1862190E+06 8.6361447E-05 -2.7648490E-05 1.0699859E-05 -2.7658983E-06 6 4.9535482E+05 1.8479540E-04 -5.9275660E-05 2.2946761E-05 -5.9293414E-06 7 2.1839277E+05 3.9622478E-04 -1.2731681E-04 4.9292352E-05 -1.2744715E-05 8 1.0028102E+05 8.5630848E-04 -2.7575576E-04 1.0680574E-04 -2.7595613E-05 9 4.7437111E+04 1.8692186E-03 -6.0329417E-04 2.3369679E-04 -6.0436720E-05 10 2.2927861E+04 4.1037496E-03 -1.3293938E-03 5.1529645E-04 -1.3313499E-04 11 1.1280851E+04 8.9626307E-03 -2.9194548E-03 1.1321967E-03 -2.9287935E-04 12 5.6511102E+03 1.9179504E-02 -6.3140447E-03 2.4524882E-03 -6.3374381E-04 13 2.8855331E+03 3.9624783E-02 -1.3291248E-02 5.1736301E-03 -1.3392048E-03 14 1.5013152E+03 7.7555640E-02 -2.6946104E-02 1.0539047E-02 -2.7254884E-03 15 7.9497439E+02 1.3935832E-01 -5.1536811E-02 2.0314169E-02 -5.2688461E-03 16 4.2796336E+02 2.1814134E-01 -9.0243645E-02 3.6117254E-02 -9.3664171E-03 17 2.3391124E+02 2.7238557E-01 -1.3609142E-01 5.5884922E-02 -1.4587750E-02 18 1.2943632E+02 2.3415997E-01 -1.5358011E-01 6.5810903E-02 -1.7201419E-02 19 7.2089813E+01 1.1041728E-01 -6.5961058E-02 2.9449697E-02 -7.8720746E-03 20 3.9595191E+01 1.9227004E-02 1.8758241E-01 -9.9473619E-02 2.7034840E-02 21 2.2230778E+01 7.3869781E-04 4.5518762E-01 -3.1095346E-01 8.6999033E-02 22 1.2550224E+01 3.1561676E-04 3.9348541E-01 -3.7332715E-01 1.1015668E-01 23 7.0176442E+00 -1.0426789E-04 1.2861586E-01 -3.8304454E-02 6.0249327E-03 24 3.7839716E+00 -5.7217647E-06 1.2782300E-02 4.4986256E-01 -1.5631182E-01 25 2.0251141E+00 -3.1029675E-05 1.7347096E-03 5.7272616E-01 -2.7362541E-01 26 1.0611044E+00 4.2743566E-06 2.7452008E-04 2.3663079E-01 -2.2646633E-01 27 4.4821285E-01 -3.1438223E-06 4.6911607E-05 1.5471442E-02 1.5878825E-01 28 2.3351509E-01 2.1599779E-06 -2.8773435E-05 -2.0128948E-03 5.1643650E-01 29 1.1307941E-01 -7.4063001E-07 5.7880270E-06 7.2325702E-04 4.5171421E-01 30 5.3064306E-02 2.0806044E-07 -2.7946715E-06 -9.7794152E-05 9.9974327E-02 2p- 3p- 4p- 1 1.9665563E+06 1.1775668E-05 -4.5456781E-06 8.9083544E-07 2 2.8867973E+05 3.7845633E-05 -1.4611067E-05 2.8630901E-06 3 6.2505781E+04 1.0814855E-04 -4.1762930E-05 8.1866226E-06 4 1.7196029E+04 3.0269478E-04 -1.1700729E-04 2.2920876E-05 5 5.6792816E+03 9.0885976E-04 -3.5179720E-04 6.9023059E-05 6 2.1531523E+03 2.9211894E-03 -1.1347351E-03 2.2226487E-04 7 9.0375398E+02 9.3568695E-03 -3.6540355E-03 7.1794856E-04 8 4.0897872E+02 2.7865709E-02 -1.1015817E-02 2.1611708E-03 9 1.9593055E+02 7.3385226E-02 -2.9641582E-02 5.8474333E-03 10 9.8102784E+01 1.6112452E-01 -6.7449957E-02 1.3310347E-02 11 5.0680879E+01 2.7568844E-01 -1.2050911E-01 2.4017134E-02 12 2.6789969E+01 3.3241970E-01 -1.5255811E-01 3.0374514E-02 13 1.4362249E+01 2.3072288E-01 -6.6592112E-02 1.2265808E-02 14 7.6499595E+00 7.0612706E-02 1.8095409E-01 -4.4520002E-02 15 3.9994343E+00 7.1221226E-03 4.0596586E-01 -9.5989326E-02 16 2.0552618E+00 1.1352392E-03 3.9135084E-01 -1.0793892E-01 17 1.0293777E+00 1.3337699E-04 1.6330872E-01 -3.0206186E-02 18 4.4692585E-01 6.3305385E-05 1.6303784E-02 1.9571496E-01 19 2.0105920E-01 -2.6422528E-05 -2.2561846E-04 4.2333943E-01 20 8.8507712E-02 8.8584628E-06 5.4031412E-04 4.1221982E-01 21 3.8082901E-02 -3.4559207E-06 -5.2390440E-05 1.3038519E-01 2p+ 3p+ 4p+ 1 1.9665563E+06 1.0239298E-07 -3.9544410E-08 7.7421938E-09 2 2.8867973E+05 1.2800292E-06 -4.9519164E-07 9.6519856E-08 3 6.2505781E+04 1.1631539E-05 -4.4965263E-06 8.8013663E-07 4 1.7196029E+04 8.1335179E-05 -3.1491900E-05 6.1423977E-06 5 5.6792816E+03 4.4739403E-04 -1.7327133E-04 3.3907470E-05 6 2.1531523E+03 2.0139928E-03 -7.8263290E-04 1.5274980E-04 7 9.0375398E+02 7.6514568E-03 -2.9873939E-03 5.8503818E-04 8 4.0897872E+02 2.4828695E-02 -9.8111766E-03 1.9184134E-03 9 1.9593055E+02 6.8499197E-02 -2.7644810E-02 5.4339876E-03 10 9.8102784E+01 1.5491215E-01 -6.4778317E-02 1.2740725E-02 11 5.0680879E+01 2.7124982E-01 -1.1843640E-01 2.3511103E-02 12 2.6789969E+01 3.3469332E-01 -1.5408218E-01 3.0601327E-02 13 1.4362249E+01 2.3905362E-01 -7.5049328E-02 1.4030889E-02 14 7.6499595E+00 7.6158559E-02 1.6865269E-01 -4.1337103E-02 15 3.9994343E+00 8.0596309E-03 4.0015695E-01 -9.4081154E-02 16 2.0552618E+00 1.2150520E-03 3.9844517E-01 -1.0878952E-01 17 1.0293777E+00 1.4460982E-04 1.7415550E-01 -3.6944057E-02 18 4.4692585E-01 6.7805163E-05 1.8750619E-02 1.8490587E-01 19 2.0105920E-01 -2.8322997E-05 -3.8504655E-04 4.1798868E-01 20 8.8507712E-02 9.5411956E-06 6.6087452E-04 4.1942049E-01 21 3.8082901E-02 -3.7416816E-06 -7.4150234E-05 1.4140527E-01 3d- 1 1.3869036E+03 8.4797732E-05 2 4.0037789E+02 7.3516689E-04 3 1.5230111E+02 4.2811289E-03 4 6.6674467E+01 1.7727592E-02 5 3.1530251E+01 5.4274682E-02 6 1.5652617E+01 1.2870409E-01 7 8.0119521E+00 2.2593015E-01 8 4.1202557E+00 2.9306445E-01 9 2.0991749E+00 2.9026522E-01 10 1.0557063E+00 2.0696349E-01 11 5.2213344E-01 8.8809794E-02 12 2.5282693E-01 1.7661049E-02 13 1.0387971E-01 1.1297261E-03 3d+ 1 1.3869036E+03 6.3738956E-05 2 4.0037789E+02 6.6436362E-04 3 1.5230111E+02 4.0666698E-03 4 6.6674467E+01 1.7224262E-02 5 3.1530251E+01 5.3311378E-02 6 1.5652617E+01 1.2713431E-01 7 8.0119521E+00 2.2408720E-01 8 4.1202557E+00 2.9202653E-01 9 2.0991749E+00 2.9104661E-01 10 1.0557063E+00 2.0941685E-01 11 5.2213344E-01 9.1086795E-02 12 2.5282693E-01 1.8493986E-02 13 1.0387971E-01 1.1999435E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0065330E+08 -8.0751422E-06 2.5698783E-06 -9.9379532E-07 2.5686601E-07 2 2.5879542E+07 -2.9087896E-05 9.2578669E-06 -3.5803624E-06 9.2508954E-07 3 8.4161465E+06 -6.1835873E-05 1.9679696E-05 -7.6102641E-06 1.9671529E-06 4 3.0280951E+06 -1.2429489E-04 3.9564445E-05 -1.5301570E-05 3.9531876E-06 5 1.1862190E+06 -2.2989903E-04 7.3178239E-05 -2.8298474E-05 7.3156348E-06 6 4.9535482E+05 -4.1072083E-04 1.3078343E-04 -5.0583992E-05 1.3066849E-05 7 2.1839277E+05 -7.0738925E-04 2.2529803E-04 -8.7128516E-05 2.2527474E-05 8 1.0028102E+05 -1.1988888E-03 3.8220821E-04 -1.4785479E-04 3.8189796E-05 9 4.7437111E+04 -2.0037778E-03 6.3958777E-04 -2.4740942E-04 6.3977774E-05 10 2.2927861E+04 -3.3112911E-03 1.0601605E-03 -4.1034436E-04 1.0598876E-04 11 1.1280851E+04 -5.3717294E-03 1.7286651E-03 -6.6938075E-04 1.7313199E-04 12 5.6511102E+03 -8.4762543E-03 2.7566276E-03 -1.0691223E-03 2.7620027E-04 13 2.8855331E+03 -1.2877199E-02 4.2677865E-03 -1.6587825E-03 4.2930657E-04 14 1.5013152E+03 -1.8542983E-02 6.3683630E-03 -2.4872780E-03 6.4309174E-04 15 7.9497439E+02 -2.4571313E-02 8.9872779E-03 -3.5378372E-03 9.1745203E-04 16 4.2796336E+02 -2.8470444E-02 1.1656261E-02 -4.6594833E-03 1.2081491E-03 17 2.3391124E+02 -2.6432647E-02 1.3079661E-02 -5.3654831E-03 1.4003741E-03 18 1.2943632E+02 -1.6961332E-02 1.1030997E-02 -4.7235283E-03 1.2345023E-03 19 7.2089813E+01 -5.9795527E-03 3.5625617E-03 -1.5920246E-03 4.2555675E-04 20 3.9595191E+01 -7.7225073E-04 -7.4389082E-03 3.9379872E-03 -1.0700430E-03 21 2.2230778E+01 -2.2071807E-05 -1.3566031E-02 9.2556305E-03 -2.5891550E-03 22 1.2550224E+01 -7.1447545E-06 -8.8185884E-03 8.3584920E-03 -2.4661412E-03 23 7.0176442E+00 1.7815554E-06 -2.1559549E-03 6.4355976E-04 -1.0174990E-04 24 3.7839716E+00 5.7816846E-08 -1.5730674E-04 -5.5299727E-03 1.9211702E-03 25 2.0251141E+00 2.8673230E-07 -1.5618764E-05 -5.1513028E-03 2.4606965E-03 26 1.0611044E+00 -3.0941481E-08 -1.7845675E-06 -1.5407055E-03 1.4743172E-03 27 4.4821285E-01 1.4745100E-08 -2.0024997E-07 -6.5468860E-05 -6.7179438E-04 28 2.3351509E-01 -7.5007723E-09 8.8990146E-08 6.1473946E-06 -1.5771498E-03 29 1.1307941E-01 1.9503848E-09 -1.2758793E-08 -1.5368671E-06 -9.5996339E-04 30 5.3064306E-02 -4.0214012E-10 4.1901502E-09 1.4228737E-07 -1.4554314E-04 2p- 3p- 4p- 1 1.9665563E+06 -2.0464154E-06 7.9018113E-07 -1.5502587E-07 2 2.8867973E+05 -8.8042191E-06 3.4032515E-06 -6.6604613E-07 3 6.2505781E+04 -3.2412735E-05 1.2528141E-05 -2.4593501E-06 4 1.7196029E+04 -1.0760928E-04 4.1654246E-05 -8.1526778E-06 5 5.6792816E+03 -3.1864626E-04 1.2341920E-04 -2.4232068E-05 6 2.1531523E+03 -8.4670450E-04 3.2906022E-04 -6.4435813E-05 7 9.0375398E+02 -2.0257921E-03 7.9121819E-04 -1.5548761E-04 8 4.0897872E+02 -4.3339357E-03 1.7134508E-03 -3.3613416E-04 9 1.9593055E+02 -8.1430949E-03 3.2894396E-03 -6.4894534E-04 10 9.8102784E+01 -1.2833455E-02 5.3736892E-03 -1.0604271E-03 11 5.0680879E+01 -1.5889774E-02 6.9488299E-03 -1.3849634E-03 12 2.6789969E+01 -1.3969938E-02 6.4168167E-03 -1.2776990E-03 13 1.4362249E+01 -7.0944084E-03 2.0508456E-03 -3.7788166E-04 14 7.6499595E+00 -1.5662501E-03 -4.0854627E-03 1.0047509E-03 15 3.9994343E+00 -9.7437564E-05 -6.6254461E-03 1.5663614E-03 16 2.0552618E+00 -2.3023242E-06 -4.5787159E-03 1.2627026E-03 17 1.0293777E+00 6.9276873E-06 -1.3526555E-03 2.5030047E-04 18 4.4692585E-01 3.9839271E-06 -8.9302410E-05 -1.0673086E-03 19 2.0105920E-01 2.8403176E-06 5.9227492E-07 -1.5486044E-03 20 8.8507712E-02 7.5814764E-07 -1.3776453E-06 -1.0005249E-03 21 3.8082901E-02 1.4135272E-06 -3.6278819E-08 -2.0753973E-04 2p+ 3p+ 4p+ 1 1.9665563E+06 -3.8644801E-07 1.4904977E-07 -2.9255291E-08 2 2.8867973E+05 -3.1449823E-06 1.2158524E-06 -2.3667236E-07 3 6.2505781E+04 -1.7503337E-05 6.7566001E-06 -1.3230134E-06 4 1.7196029E+04 -7.3844659E-05 2.8551569E-05 -5.5667119E-06 5 5.6792816E+03 -2.5112104E-04 9.7105306E-05 -1.9001608E-05 6 2.1531523E+03 -7.2423328E-04 2.8101728E-04 -5.4835112E-05 7 9.0375398E+02 -1.8232264E-03 7.1081964E-04 -1.3918693E-04 8 4.0897872E+02 -4.0324904E-03 1.5913137E-03 -3.1110432E-04 9 1.9593055E+02 -7.7599363E-03 3.1278112E-03 -6.1474124E-04 10 9.8102784E+01 -1.2472817E-02 5.2099304E-03 -1.0245767E-03 11 5.0680879E+01 -1.5734749E-02 6.8637848E-03 -1.3624213E-03 12 2.6789969E+01 -1.4134934E-02 6.5022085E-03 -1.2912785E-03 13 1.4362249E+01 -7.3975279E-03 2.3226278E-03 -4.3432254E-04 14 7.6499595E+00 -1.7203548E-03 -3.8037645E-03 9.3222889E-04 15 3.9994343E+00 -1.3165008E-04 -6.5286944E-03 1.5348284E-03 16 2.0552618E+00 -1.4208660E-05 -4.6606961E-03 1.2724119E-03 17 1.0293777E+00 -1.2023082E-06 -1.4417585E-03 3.0583812E-04 18 4.4692585E-01 -3.6762252E-07 -1.0228280E-04 -1.0085056E-03 19 2.0105920E-01 1.0241130E-07 1.4090348E-06 -1.5291346E-03 20 8.8507712E-02 -2.2586806E-08 -1.6042409E-06 -1.0180319E-03 21 3.8082901E-02 5.7735599E-09 1.1808089E-07 -2.2514029E-04 3d- 1 1.3869036E+03 -2.3899673E-05 2 4.0037789E+02 -1.3225033E-04 3 1.5230111E+02 -4.9557302E-04 4 6.6674467E+01 -1.3807704E-03 5 3.1530251E+01 -2.9259863E-03 6 1.5652617E+01 -4.9027877E-03 7 8.0119521E+00 -6.1652830E-03 8 4.1202557E+00 -5.7386158E-03 9 2.0991749E+00 -4.0579926E-03 10 1.0557063E+00 -2.0521051E-03 11 5.2213344E-01 -6.1916232E-04 12 2.5282693E-01 -8.5602931E-05 13 1.0387971E-01 -3.4347396E-06 3d+ 1 1.3869036E+03 -2.1947584E-05 2 4.0037789E+02 -1.2594261E-04 3 1.5230111E+02 -4.8018695E-04 4 6.6674467E+01 -1.3519157E-03 5 3.1530251E+01 -2.8838812E-03 6 1.5652617E+01 -4.8513857E-03 7 8.0119521E+00 -6.1211288E-03 8 4.1202557E+00 -5.7216080E-03 9 2.0991749E+00 -4.0706120E-03 10 1.0557063E+00 -2.0771783E-03 11 5.2213344E-01 -6.3539558E-04 12 2.5282693E-01 -8.9771766E-05 13 1.0387971E-01 -3.7336247E-06 ** As 75 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0011551E+08 3.3178821E-06 -1.0618795E-06 4.1500284E-07 -1.1523235E-07 2 2.5841138E+07 8.7324922E-06 -2.7976571E-06 1.0935545E-06 -3.0362579E-07 3 8.5111888E+06 1.9860073E-05 -6.3693048E-06 2.4898434E-06 -6.9140555E-07 4 3.1377314E+06 4.1653427E-05 -1.3379527E-05 5.2317033E-06 -1.4525488E-06 5 1.2776975E+06 8.5099536E-05 -2.7377388E-05 1.0705891E-05 -2.9734044E-06 6 5.5767102E+05 1.7274152E-04 -5.5679729E-05 2.1782845E-05 -6.0474330E-06 7 2.5437490E+05 3.6185467E-04 -1.1684132E-04 4.5709132E-05 -1.2697594E-05 8 1.1832680E+05 7.8321564E-04 -2.5346032E-04 9.9212220E-05 -2.7542643E-05 9 5.5848852E+04 1.7194288E-03 -5.5771271E-04 2.1829751E-04 -6.0651309E-05 10 2.6807604E+04 3.7828122E-03 -1.2314005E-03 4.8238486E-04 -1.3391995E-04 11 1.3103197E+04 8.2706455E-03 -2.7065639E-03 1.0605506E-03 -2.9473431E-04 12 6.5290397E+03 1.7724675E-02 -5.8582774E-03 2.2994760E-03 -6.3849512E-04 13 3.3215539E+03 3.6670142E-02 -1.2334244E-02 4.8499030E-03 -1.3486760E-03 14 1.7252990E+03 7.1941882E-02 -2.5004057E-02 9.8791433E-03 -2.7452374E-03 15 9.1379875E+02 1.3008020E-01 -4.7911269E-02 1.9061143E-02 -5.3107751E-03 16 4.9272730E+02 2.0686862E-01 -8.4528357E-02 3.4125824E-02 -9.5091166E-03 17 2.6972837E+02 2.6781206E-01 -1.3046386E-01 5.3918851E-02 -1.5114159E-02 18 1.4921698E+02 2.4586486E-01 -1.5585305E-01 6.7148607E-02 -1.8863888E-02 19 8.2879495E+01 1.2818651E-01 -8.6136394E-02 3.8750068E-02 -1.1075091E-02 20 4.5346674E+01 2.5671007E-02 1.5225405E-01 -8.0408413E-02 2.3456201E-02 21 2.5395219E+01 9.1707233E-04 4.3964391E-01 -2.9476970E-01 8.8508843E-02 22 1.4304365E+01 4.7609902E-04 4.1941802E-01 -3.9006255E-01 1.2369004E-01 23 7.9882649E+00 -1.7097004E-04 1.5197238E-01 -8.6611543E-02 2.3148990E-02 24 4.3329845E+00 3.2710786E-05 1.6549832E-02 4.1648014E-01 -1.5514587E-01 25 2.3358950E+00 -5.5853778E-05 2.0167485E-03 5.9255174E-01 -3.0166377E-01 26 1.2381599E+00 1.5482956E-05 2.6963794E-04 2.6647973E-01 -2.6298666E-01 27 5.5591972E-01 -8.6256125E-06 6.2408358E-05 2.0913746E-02 1.5275410E-01 28 2.8871180E-01 5.4281340E-06 -4.6415778E-05 -1.7892578E-03 5.3853030E-01 29 1.3991795E-01 -1.8832145E-06 7.5879874E-06 7.9578028E-04 4.5843260E-01 30 6.5655167E-02 4.9896470E-07 -4.2848920E-06 -7.6938927E-05 9.9427981E-02 2p- 3p- 4p- 1 2.3415235E+06 1.1676076E-05 -4.5738905E-06 1.0124307E-06 2 3.4458080E+05 3.7397774E-05 -1.4651585E-05 3.2428254E-06 3 7.4381459E+04 1.0614366E-04 -4.1593834E-05 9.2089984E-06 4 2.0305662E+04 2.9214905E-04 -1.1459304E-04 2.5356009E-05 5 6.6423134E+03 8.5575248E-04 -3.3610105E-04 7.4478275E-05 6 2.4957481E+03 2.6989795E-03 -1.0637146E-03 2.3535004E-04 7 1.0397418E+03 8.5895320E-03 -3.4024069E-03 7.5506237E-04 8 4.6776809E+02 2.5661133E-02 -1.0284380E-02 2.2791369E-03 9 2.2309725E+02 6.8257334E-02 -2.7923635E-02 6.2221249E-03 10 1.1134193E+02 1.5247470E-01 -6.4610403E-02 1.4405846E-02 11 5.7396247E+01 2.6725302E-01 -1.1820284E-01 2.6617544E-02 12 3.0286040E+01 3.3357530E-01 -1.5526458E-01 3.4973664E-02 13 1.6224728E+01 2.4357653E-01 -8.0020246E-02 1.7050998E-02 14 8.6546199E+00 8.0111305E-02 1.6348782E-01 -4.6374405E-02 15 4.5375951E+00 8.7588777E-03 4.0186738E-01 -1.0860168E-01 16 2.3466473E+00 1.2069598E-03 4.0223554E-01 -1.2748360E-01 17 1.1896509E+00 1.3044855E-04 1.7159747E-01 -3.5202955E-02 18 5.3479167E-01 6.3419616E-05 1.8149483E-02 2.2141702E-01 19 2.4523035E-01 -3.0290649E-05 3.9276205E-05 4.3864115E-01 20 1.0940610E-01 8.0742816E-06 6.0033645E-04 3.9077406E-01 21 4.7386232E-02 -3.9193561E-06 -1.6981182E-05 1.1433725E-01 2p+ 3p+ 4p+ 1 2.3415235E+06 9.2062871E-08 -3.6094023E-08 7.9730995E-09 2 3.4458080E+05 1.1180732E-06 -4.3914843E-07 9.6564689E-08 3 7.4381459E+04 1.0029665E-05 -3.9362748E-06 8.6931640E-07 4 2.0305662E+04 7.0324757E-05 -2.7645417E-05 6.0832735E-06 5 6.6423134E+03 3.9088496E-04 -1.5368355E-04 3.3931706E-05 6 2.4957481E+03 1.7817154E-03 -7.0281653E-04 1.5475735E-04 7 1.0397418E+03 6.8586775E-03 -2.7173336E-03 6.0039820E-04 8 4.6776809E+02 2.2562455E-02 -9.0422980E-03 1.9948025E-03 9 2.2309725E+02 6.3213592E-02 -2.5847960E-02 5.7326210E-03 10 1.1134193E+02 1.4588316E-01 -6.1770234E-02 1.3710333E-02 11 5.7396247E+01 2.6216579E-01 -1.1585600E-01 2.5958023E-02 12 3.0286040E+01 3.3531259E-01 -1.5653054E-01 3.5123258E-02 13 1.6224728E+01 2.5227080E-01 -8.8659735E-02 1.9065029E-02 14 8.6546199E+00 8.6488274E-02 1.5023036E-01 -4.2497673E-02 15 4.5375951E+00 9.9721113E-03 3.9498751E-01 -1.0596416E-01 16 2.3466473E+00 1.2968187E-03 4.0942570E-01 -1.2830904E-01 17 1.1896509E+00 1.4507251E-04 1.8323155E-01 -4.3359806E-02 18 5.3479167E-01 6.6919474E-05 2.0926137E-02 2.0876463E-01 19 2.4523035E-01 -3.1930651E-05 -7.9405431E-05 4.3337270E-01 20 1.0940610E-01 8.4789602E-06 7.2375037E-04 3.9971472E-01 21 4.7386232E-02 -4.2141808E-06 -3.0671410E-05 1.2626822E-01 3d- 1 1.6018368E+03 7.8400176E-05 2 4.6041824E+02 6.7283934E-04 3 1.7478864E+02 3.9357445E-03 4 7.6465983E+01 1.6541032E-02 5 3.6210491E+01 5.1484389E-02 6 1.8012529E+01 1.2429006E-01 7 9.2529146E+00 2.2312712E-01 8 4.7863094E+00 2.9511910E-01 9 2.4599306E+00 2.9475814E-01 10 1.2526897E+00 2.0581033E-01 11 6.3012231E-01 8.3243308E-02 12 3.1372774E-01 1.6050864E-02 13 1.3106028E-01 1.2388340E-03 3d+ 1 1.6018368E+03 5.6958779E-05 2 4.6041824E+02 6.0065626E-04 3 1.7478864E+02 3.7179058E-03 4 7.6465983E+01 1.6026432E-02 5 3.6210491E+01 5.0500638E-02 6 1.8012529E+01 1.2269696E-01 7 9.2529146E+00 2.2125238E-01 8 4.7863094E+00 2.9407540E-01 9 2.4599306E+00 2.9562365E-01 10 1.2526897E+00 2.0832793E-01 11 6.3012231E-01 8.5362923E-02 12 3.1372774E-01 1.6758868E-02 13 1.3106028E-01 1.3078579E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0011551E+08 -8.8249104E-06 2.8218569E-06 -1.1026528E-06 3.0620199E-07 2 2.5841138E+07 -3.1588609E-05 1.0101540E-05 -3.9477841E-06 1.0959441E-06 3 8.5111888E+06 -6.5650138E-05 2.0993121E-05 -8.2029393E-06 2.2780869E-06 4 3.1377314E+06 -1.2766964E-04 4.0832103E-05 -1.5958725E-05 4.4297568E-06 5 1.2776975E+06 -2.2528610E-04 7.2051077E-05 -2.8152267E-05 7.8195217E-06 6 5.5767102E+05 -3.8923479E-04 1.2453081E-04 -4.8676772E-05 1.3509465E-05 7 2.5437490E+05 -6.6678058E-04 2.1336605E-04 -8.3369460E-05 2.3159444E-05 8 1.1832680E+05 -1.1484452E-03 3.6782504E-04 -1.4379913E-04 3.9907748E-05 9 5.5848852E+04 -1.9460695E-03 6.2399675E-04 -2.4387826E-04 6.7751653E-05 10 2.6807604E+04 -3.2375930E-03 1.0410344E-03 -4.0719696E-04 1.1301249E-04 11 1.3103197E+04 -5.2722598E-03 1.7034067E-03 -6.6638546E-04 1.8516158E-04 12 6.5290397E+03 -8.3458895E-03 2.7229973E-03 -1.0671226E-03 2.9622672E-04 13 3.3215539E+03 -1.2712637E-02 4.2216074E-03 -1.6573104E-03 4.6078050E-04 14 1.7252990E+03 -1.8373409E-02 6.3071871E-03 -2.4882205E-03 6.9126615E-04 15 9.1379875E+02 -2.4538243E-02 8.9318151E-03 -3.5483741E-03 9.8845673E-04 16 4.9272730E+02 -2.8938611E-02 1.1693330E-02 -4.7146991E-03 1.3134868E-03 17 2.6972837E+02 -2.7896962E-02 1.3449265E-02 -5.5520202E-03 1.5560638E-03 18 1.4921698E+02 -1.9123920E-02 1.2011250E-02 -5.1706779E-03 1.4524161E-03 19 8.2879495E+01 -7.4465224E-03 4.9793323E-03 -2.2408983E-03 6.4046475E-04 20 4.5346674E+01 -1.1041509E-03 -6.4541764E-03 3.4016844E-03 -9.9207384E-04 21 2.5395219E+01 -2.9333465E-05 -1.4002127E-02 9.3749756E-03 -2.8144643E-03 22 1.4304365E+01 -1.1506372E-05 -1.0035454E-02 9.3227577E-03 -2.9560064E-03 23 7.9882649E+00 3.1092264E-06 -2.7181715E-03 1.5497780E-03 -4.1458257E-04 24 4.3329845E+00 -4.5094709E-07 -2.1797913E-04 -5.4781697E-03 2.0403310E-03 25 2.3358950E+00 5.5131448E-07 -1.9501962E-05 -5.7239961E-03 2.9135262E-03 26 1.2381599E+00 -1.1377277E-07 -1.8931226E-06 -1.8742667E-03 1.8494045E-03 27 5.5591972E-01 4.2813753E-08 -2.9613199E-07 -9.8560570E-05 -7.1972804E-04 28 2.8871180E-01 -1.9652679E-08 1.5883990E-07 6.0749609E-06 -1.8286953E-03 29 1.3991795E-01 4.9279753E-09 -1.8405149E-08 -1.8805655E-06 -1.0837087E-03 30 6.5655167E-02 -9.2865009E-10 7.0602124E-09 1.2437874E-07 -1.6100751E-04 2p- 3p- 4p- 1 2.3415235E+06 -2.0468292E-06 8.0201616E-07 -1.7771316E-07 2 3.4458080E+05 -8.6267292E-06 3.3840148E-06 -7.4808325E-07 3 7.4381459E+04 -3.1239522E-05 1.2253319E-05 -2.7168178E-06 4 2.0305662E+04 -1.0302940E-04 4.0474009E-05 -8.9478606E-06 5 6.6423134E+03 -3.0522090E-04 1.1996587E-04 -2.6604105E-05 6 2.4957481E+03 -8.1440338E-04 3.2115640E-04 -7.1035222E-05 7 1.0397418E+03 -1.9616925E-03 7.7718183E-04 -1.7250765E-04 8 4.6776809E+02 -4.2342142E-03 1.6971774E-03 -3.7608449E-04 9 2.2309725E+02 -8.0508524E-03 3.2938588E-03 -7.3400065E-04 10 1.1134193E+02 -1.2913351E-02 5.4733579E-03 -1.2203669E-03 11 5.7396247E+01 -1.6376721E-02 7.2465406E-03 -1.6319182E-03 12 3.0286040E+01 -1.4898171E-02 6.9405339E-03 -1.5635032E-03 13 1.6224728E+01 -7.9593345E-03 2.6196100E-03 -5.5840618E-04 14 8.6546199E+00 -1.8917276E-03 -3.9264610E-03 1.1132101E-03 15 4.5375951E+00 -1.3065806E-04 -6.9859735E-03 1.8876126E-03 16 2.3466473E+00 -2.4601715E-06 -5.0286870E-03 1.5935482E-03 17 1.1896509E+00 8.0435269E-06 -1.5279858E-03 3.1362317E-04 18 5.3479167E-01 4.5416518E-06 -1.0871265E-04 -1.3208226E-03 19 2.4523035E-01 3.5205941E-06 -4.4431905E-07 -1.7720603E-03 20 1.0940610E-01 8.6010659E-07 -1.6939384E-06 -1.0545134E-03 21 4.7386232E-02 1.7751776E-06 -1.1842540E-07 -2.0298566E-04 2p+ 3p+ 4p+ 1 2.3415235E+06 -3.4964379E-07 1.3688335E-07 -3.0322107E-08 2 3.4458080E+05 -2.8418456E-06 1.1155006E-06 -2.4491886E-07 3 7.4381459E+04 -1.5931533E-05 6.2428772E-06 -1.3793285E-06 4 2.0305662E+04 -6.8086169E-05 2.6725807E-05 -5.8782814E-06 5 6.6423134E+03 -2.3474205E-04 9.2138746E-05 -2.0342137E-05 6 2.4957481E+03 -6.8554723E-04 2.6998865E-04 -5.9435217E-05 7 1.0397418E+03 -1.7467138E-03 6.9094296E-04 -1.5264329E-04 8 4.6776809E+02 -3.9109558E-03 1.5650971E-03 -3.4520784E-04 9 2.2309725E+02 -7.6328639E-03 3.1168045E-03 -6.9115395E-04 10 1.1134193E+02 -1.2506151E-02 5.2890330E-03 -1.1737739E-03 11 5.7396247E+01 -1.6179831E-02 7.1427642E-03 -1.6001942E-03 12 3.0286040E+01 -1.5055498E-02 7.0221709E-03 -1.5755491E-03 13 1.6224728E+01 -8.2974860E-03 2.9158358E-03 -6.2710930E-04 14 8.6546199E+00 -2.0781779E-03 -3.6033446E-03 1.0192316E-03 15 4.5375951E+00 -1.7352056E-04 -6.8640921E-03 1.8412528E-03 16 2.3466473E+00 -1.6202805E-05 -5.1174046E-03 1.6035559E-03 17 1.1896509E+00 -1.2983404E-06 -1.6307423E-03 3.8589291E-04 18 5.3479167E-01 -3.9604360E-07 -1.2486987E-04 -1.2455404E-03 19 2.4523035E-01 1.2729361E-07 3.2109807E-07 -1.7509274E-03 20 1.0940610E-01 -2.2085648E-08 -1.9532354E-06 -1.0786798E-03 21 4.7386232E-02 7.2341459E-09 5.4478189E-08 -2.2425565E-04 3d- 1 1.6018368E+03 -2.3028021E-05 2 4.6041824E+02 -1.2848282E-04 3 1.7478864E+02 -4.8604978E-04 4 7.6465983E+01 -1.3772113E-03 5 3.6210491E+01 -2.9719609E-03 6 1.8012529E+01 -5.0770162E-03 7 9.2529146E+00 -6.5420514E-03 8 4.7863094E+00 -6.2278047E-03 9 2.4599306E+00 -4.4605930E-03 10 1.2526897E+00 -2.2227967E-03 11 6.3012231E-01 -6.3746502E-04 12 3.1372774E-01 -8.6628289E-05 13 1.3106028E-01 -4.2168535E-06 3d+ 1 1.6018368E+03 -2.0972275E-05 2 4.6041824E+02 -1.2181552E-04 3 1.7478864E+02 -4.6972643E-04 4 7.6465983E+01 -1.3462610E-03 5 3.6210491E+01 -2.9266246E-03 6 1.8012529E+01 -5.0218333E-03 7 9.2529146E+00 -6.4944904E-03 8 4.7863094E+00 -6.2098676E-03 9 2.4599306E+00 -4.4758145E-03 10 1.2526897E+00 -2.2509362E-03 11 6.3012231E-01 -6.5416100E-04 12 3.1372774E-01 -9.0619687E-05 13 1.3106028E-01 -4.5709318E-06 ** Se 80 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.9159310E+07 3.6564654E-06 -1.1756770E-06 4.6421595E-07 -1.3635110E-07 2 2.6216977E+07 9.3896799E-06 -3.0222723E-06 1.1935157E-06 -3.5053432E-07 3 8.8917675E+06 2.0723626E-05 -6.6772520E-06 2.6371955E-06 -7.7469087E-07 4 3.3734051E+06 4.2079166E-05 -1.3579668E-05 5.3645472E-06 -1.5754771E-06 5 1.4099932E+06 8.3789878E-05 -2.7081859E-05 1.0700133E-05 -3.1438708E-06 6 6.2666574E+05 1.6721897E-04 -5.4154735E-05 2.1403356E-05 -6.2851136E-06 7 2.8882518E+05 3.4622415E-04 -1.1232733E-04 4.4401488E-05 -1.3048942E-05 8 1.3503465E+05 7.4305739E-04 -2.4163700E-04 9.5552314E-05 -2.8057763E-05 9 6.3719539E+04 1.6297429E-03 -5.3121939E-04 2.1010683E-04 -6.1758264E-05 10 3.0467653E+04 3.5814291E-03 -1.1715957E-03 4.6364883E-04 -1.3614790E-04 11 1.4854683E+04 7.7818078E-03 -2.5586675E-03 1.0131209E-03 -2.9787669E-04 12 7.4020829E+03 1.6585542E-02 -5.5053128E-03 2.1828151E-03 -6.4106169E-04 13 3.7666003E+03 3.4322276E-02 -1.1581927E-02 4.6013295E-03 -1.3537730E-03 14 1.9539499E+03 6.7769391E-02 -2.3587293E-02 9.4103211E-03 -2.7656697E-03 15 1.0314673E+03 1.2419224E-01 -4.5666056E-02 1.8347853E-02 -5.4085769E-03 16 5.5304913E+02 2.0158109E-01 -8.1851774E-02 3.3335635E-02 -9.8236779E-03 17 3.0077245E+02 2.6715489E-01 -1.2853555E-01 5.3591952E-02 -1.5895292E-02 18 1.6560951E+02 2.5225535E-01 -1.5721603E-01 6.8208946E-02 -2.0262500E-02 19 9.1810170E+01 1.3754572E-01 -9.5504387E-02 4.3445992E-02 -1.3149504E-02 20 5.0284931E+01 2.9765675E-02 1.3227575E-01 -7.0514834E-02 2.1835280E-02 21 2.8250462E+01 1.1193200E-03 4.2435570E-01 -2.8244151E-01 8.9606496E-02 22 1.5984584E+01 5.7786107E-04 4.3086679E-01 -3.9769532E-01 1.3378236E-01 23 8.9813209E+00 -2.1098376E-04 1.7147384E-01 -1.1973055E-01 3.6337015E-02 24 4.8216840E+00 5.4643836E-05 2.1020665E-02 3.9965956E-01 -1.5735741E-01 25 2.6097040E+00 -7.2615546E-05 1.6218117E-03 6.0632417E-01 -3.3141052E-01 26 1.3945408E+00 2.4387282E-05 4.7475271E-04 2.7840842E-01 -2.8586836E-01 27 6.5017626E-01 -1.2853545E-05 -3.8458385E-05 2.3542135E-02 1.7213897E-01 28 3.3584938E-01 7.8565955E-06 -5.0258196E-06 -1.1980748E-03 5.5893888E-01 29 1.6381406E-01 -2.6901314E-06 -1.3859004E-05 7.8542174E-04 4.4915708E-01 30 7.7108115E-02 7.0569432E-07 -2.9879855E-07 -4.2449640E-05 9.1269978E-02 2p- 3p- 4p- 1 2.7530949E+06 1.1641531E-05 -4.6254535E-06 1.1195926E-06 2 4.0593696E+05 3.7247195E-05 -1.4800792E-05 3.5822593E-06 3 8.7331606E+04 1.0521958E-04 -4.1819484E-05 1.0124516E-05 4 2.3657465E+04 2.8602319E-04 -1.1378461E-04 2.7533746E-05 5 7.6618443E+03 8.2092370E-04 -3.2699725E-04 7.9229907E-05 6 2.8527397E+03 2.5430544E-03 -1.0164157E-03 2.4595001E-04 7 1.1799434E+03 8.0317255E-03 -3.2258261E-03 7.8275971E-04 8 5.2785769E+02 2.4037135E-02 -9.7640907E-03 2.3666248E-03 9 2.5059104E+02 6.4488003E-02 -2.6720098E-02 6.5105586E-03 10 1.2458706E+02 1.4614599E-01 -6.2695434E-02 1.5293013E-02 11 6.4048265E+01 2.6098564E-01 -1.1684813E-01 2.8780829E-02 12 3.3732584E+01 3.3390726E-01 -1.5752131E-01 3.8863708E-02 13 1.8060893E+01 2.5275574E-01 -8.9733894E-02 2.1146158E-02 14 9.6478123E+00 8.7627094E-02 1.5088507E-01 -4.7674852E-02 15 5.0709848E+00 1.0208199E-02 3.9954231E-01 -1.1949945E-01 16 2.6373341E+00 1.2482933E-03 4.1005487E-01 -1.4448592E-01 17 1.3508857E+00 1.2784630E-04 1.7592550E-01 -3.7323255E-02 18 6.2516705E-01 6.0090600E-05 1.9368980E-02 2.4297322E-01 19 2.9039200E-01 -3.3153605E-05 3.8221222E-04 4.4839924E-01 20 1.3078323E-01 6.2791371E-06 6.4392339E-04 3.7395179E-01 21 5.6918446E-02 -4.2495010E-06 2.2043666E-05 1.0294972E-01 2p+ 3p+ 4p+ 1 2.7530949E+06 8.4138324E-08 -3.3471622E-08 8.0764316E-09 2 4.0593696E+05 9.9612378E-07 -3.9702058E-07 9.5382999E-08 3 8.7331606E+04 8.8256528E-06 -3.5147782E-06 8.4793918E-07 4 2.3657465E+04 6.2064768E-05 -2.4759024E-05 5.9523771E-06 5 7.6618443E+03 3.4871742E-04 -1.3912206E-04 3.3554768E-05 6 2.8527397E+03 1.6080979E-03 -6.4361081E-04 1.5483808E-04 7 1.1799434E+03 6.2618528E-03 -2.5165526E-03 6.0741408E-04 8 5.2785769E+02 2.0853683E-02 -8.4741201E-03 2.0425549E-03 9 2.5059104E+02 5.9255241E-02 -2.4549291E-02 5.9479331E-03 10 1.2458706E+02 1.3916185E-01 -5.9674134E-02 1.4475059E-02 11 6.4048265E+01 2.5530331E-01 -1.1424329E-01 2.7971760E-02 12 3.3732584E+01 3.3521285E-01 -1.5860789E-01 3.8936183E-02 13 1.8060893E+01 2.6180881E-01 -9.8659421E-02 2.3402727E-02 14 9.6478123E+00 9.4770154E-02 1.3665920E-01 -4.3129499E-02 15 5.0709848E+00 1.1691149E-02 3.9170951E-01 -1.1612296E-01 16 2.6373341E+00 1.3480596E-03 4.1752279E-01 -1.4534343E-01 17 1.3508857E+00 1.4553889E-04 1.8827463E-01 -4.6908503E-02 18 6.2516705E-01 6.2510592E-05 2.2410772E-02 2.2870143E-01 19 2.9039200E-01 -3.4541304E-05 3.1925514E-04 4.4325990E-01 20 1.3078323E-01 6.3598109E-06 7.6747594E-04 3.8448950E-01 21 5.6918446E-02 -4.5789678E-06 1.8218597E-05 1.1566588E-01 3d- 1 1.9290966E+03 6.6563590E-05 2 5.5095720E+02 5.6429649E-04 3 2.0858149E+02 3.3134119E-03 4 9.1160412E+01 1.4241586E-02 5 4.3255460E+01 4.5407038E-02 6 2.1576154E+01 1.1305834E-01 7 1.1136752E+01 2.1119453E-01 8 5.8049557E+00 2.9207256E-01 9 3.0079139E+00 3.0231478E-01 10 1.5355840E+00 2.2193899E-01 11 7.4698096E-01 8.6747368E-02 12 3.8360324E-01 1.2938539E-02 13 1.6186774E-01 1.9398712E-03 3d+ 1 1.9290966E+03 4.6039247E-05 2 5.5095720E+02 4.9491203E-04 3 2.0858149E+02 3.1044586E-03 4 9.1160412E+01 1.3740569E-02 5 4.3255460E+01 4.4437768E-02 6 2.1576154E+01 1.1148061E-01 7 1.1136752E+01 2.0925639E-01 8 5.8049557E+00 2.9089539E-01 9 3.0079139E+00 3.0304144E-01 10 1.5355840E+00 2.2461262E-01 11 7.4698096E-01 8.8911955E-02 12 3.8360324E-01 1.3527401E-02 13 1.6186774E-01 2.0272841E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.9159310E+07 -9.3254431E-06 2.9956535E-06 -1.1826740E-06 3.4743054E-07 2 2.6216977E+07 -3.3137102E-05 1.0645725E-05 -4.2031157E-06 1.2342141E-06 3 8.8917675E+06 -6.6916952E-05 2.1496756E-05 -8.4867924E-06 2.4934240E-06 4 3.3734051E+06 -1.2763978E-04 4.1011821E-05 -1.6192768E-05 4.7539913E-06 5 1.4099932E+06 -2.2137368E-04 7.1125087E-05 -2.8079680E-05 8.2516410E-06 6 6.2666574E+05 -3.8122019E-04 1.2253181E-04 -4.8382560E-05 1.4201660E-05 7 2.8882518E+05 -6.5249424E-04 2.0974886E-04 -8.2811927E-05 2.4338879E-05 8 1.3503465E+05 -1.1263691E-03 3.6240553E-04 -1.4311773E-04 4.2008387E-05 9 6.3719539E+04 -1.9217403E-03 6.1894935E-04 -2.4443157E-04 7.1841849E-05 10 3.0467653E+04 -3.2101160E-03 1.0367082E-03 -4.0960559E-04 1.2023655E-04 11 1.4854683E+04 -5.2163368E-03 1.6921935E-03 -6.6889201E-04 1.9663355E-04 12 7.4020829E+03 -8.2442382E-03 2.6993796E-03 -1.0684509E-03 3.1369008E-04 13 3.7666003E+03 -1.2598575E-02 4.1939564E-03 -1.6633611E-03 4.8928265E-04 14 1.9539499E+03 -1.8353282E-02 6.3041004E-03 -2.5109646E-03 7.3776450E-04 15 1.0314673E+03 -2.4840010E-02 9.0192561E-03 -3.6182121E-03 1.0663596E-03 16 5.5304913E+02 -2.9847470E-02 1.1975785E-02 -4.8704803E-03 1.4349626E-03 17 3.0077245E+02 -2.9380362E-02 1.3979113E-02 -5.8212445E-03 1.7262766E-03 18 1.6560951E+02 -2.0675957E-02 1.2758770E-02 -5.5303209E-03 1.6426433E-03 19 9.1810170E+01 -8.4140532E-03 5.8076777E-03 -2.6424605E-03 7.9975428E-04 20 5.0284931E+01 -1.3491029E-03 -5.8986828E-03 3.1373627E-03 -9.7124313E-04 21 2.8250462E+01 -3.7814459E-05 -1.4253049E-02 9.4721154E-03 -3.0044729E-03 22 1.5984584E+01 -1.4775132E-05 -1.0898405E-02 1.0047187E-02 -3.3794443E-03 23 8.9813209E+00 4.0711592E-06 -3.2523123E-03 2.2708464E-03 -6.8953872E-04 24 4.8216840E+00 -7.8704171E-07 -2.9209815E-04 -5.5451588E-03 2.1828153E-03 25 2.6097040E+00 7.5793259E-07 -1.6577532E-05 -6.1908619E-03 3.3831837E-03 26 1.3945408E+00 -1.8917760E-07 -3.5410210E-06 -2.0781928E-03 2.1335084E-03 27 6.5017626E-01 6.8657886E-08 1.9389424E-07 -1.1998944E-04 -8.7712668E-04 28 3.3584938E-01 -3.0453632E-08 1.9779395E-08 4.3875316E-06 -2.0470874E-03 29 1.6381406E-01 7.5236271E-09 3.4899674E-08 -2.0086572E-06 -1.1488818E-03 30 7.7108115E-02 -1.3978499E-09 6.7478557E-10 7.4348272E-08 -1.6017048E-04 2p- 3p- 4p- 1 2.7530949E+06 -2.0638051E-06 8.2020584E-07 -1.9871917E-07 2 4.0593696E+05 -8.5521374E-06 3.4026468E-06 -8.2266646E-07 3 8.7331606E+04 -3.0503676E-05 1.2135736E-05 -2.9420548E-06 4 2.3657465E+04 -1.0000950E-04 3.9850847E-05 -9.6354004E-06 5 7.6618443E+03 -2.9649714E-04 1.1820353E-04 -2.8662275E-05 6 2.8527397E+03 -7.9368789E-04 3.1743935E-04 -7.6790777E-05 7 1.1799434E+03 -1.9217483E-03 7.7200829E-04 -1.8737151E-04 8 5.2785769E+02 -4.1794907E-03 1.6979905E-03 -4.1152768E-04 9 2.5059104E+02 -8.0300268E-03 3.3275060E-03 -8.1082064E-04 10 1.2458706E+02 -1.3067982E-02 5.6075130E-03 -1.3678180E-03 11 6.4048265E+01 -1.6878000E-02 7.5601822E-03 -1.8622729E-03 12 3.3732584E+01 -1.5731129E-02 7.4278917E-03 -1.8327825E-03 13 1.8060893E+01 -8.7121711E-03 3.0991803E-03 -7.3062689E-04 14 9.6478123E+00 -2.1854464E-03 -3.8264992E-03 1.2083059E-03 15 5.0709848E+00 -1.6306055E-04 -7.3425160E-03 2.1956757E-03 16 2.6373341E+00 -2.2056866E-06 -5.4347830E-03 1.9146679E-03 17 1.3508857E+00 9.2237638E-06 -1.6693621E-03 3.5439415E-04 18 6.2516705E-01 5.1416918E-06 -1.2542110E-04 -1.5670789E-03 19 2.9039200E-01 4.2586101E-06 -2.0221272E-06 -1.9712006E-03 20 1.3078323E-01 9.6576476E-07 -1.9811658E-06 -1.1033021E-03 21 5.6918446E-02 2.1615534E-06 -2.2160621E-07 -2.0027974E-04 2p+ 3p+ 4p+ 1 2.7530949E+06 -3.2019649E-07 1.2718294E-07 -3.0777725E-08 2 4.0593696E+05 -2.6030112E-06 1.0368621E-06 -2.4870520E-07 3 8.7331606E+04 -1.4692201E-05 5.8415601E-06 -1.4099308E-06 4 2.3657465E+04 -6.3623227E-05 2.5341200E-05 -6.0893689E-06 5 7.6618443E+03 -2.2246863E-04 8.8595817E-05 -2.1366855E-05 6 2.8527397E+03 -6.5738222E-04 2.6265276E-04 -6.3170288E-05 7 1.1799434E+03 -1.6927037E-03 6.7912219E-04 -1.6389134E-04 8 5.2785769E+02 -3.8320124E-03 1.5547253E-03 -3.7466257E-04 9 2.5059104E+02 -7.5743725E-03 3.1333997E-03 -7.5905260E-04 10 1.2458706E+02 -1.2612397E-02 5.4012768E-03 -1.3099696E-03 11 6.4048265E+01 -1.6640139E-02 7.4377521E-03 -1.8208618E-03 12 3.3732584E+01 -1.5883131E-02 7.5081496E-03 -1.8429774E-03 13 1.8060893E+01 -9.0856799E-03 3.4230568E-03 -8.1208117E-04 14 9.6478123E+00 -2.4044765E-03 -3.4602376E-03 1.0919424E-03 15 5.0709848E+00 -2.1507902E-04 -7.1959339E-03 2.1329900E-03 16 2.6373341E+00 -1.7854364E-05 -5.5324342E-03 1.9256494E-03 17 1.3508857E+00 -1.3897332E-06 -1.7856009E-03 4.4488165E-04 18 6.2516705E-01 -3.9890425E-07 -1.4459004E-04 -1.4752802E-03 19 2.9039200E-01 1.4961772E-07 -1.4035707E-06 -1.9488145E-03 20 1.3078323E-01 -1.7742376E-08 -2.2645050E-06 -1.1344429E-03 21 5.6918446E-02 8.5967114E-09 -3.5474842E-08 -2.2514154E-04 3d- 1 1.9290966E+03 -2.0517495E-05 2 5.5095720E+02 -1.1611453E-04 3 2.0858149E+02 -4.4423488E-04 4 9.1160412E+01 -1.2911478E-03 5 4.3255460E+01 -2.8611541E-03 6 2.1576154E+01 -5.0513945E-03 7 1.1136752E+01 -6.7912534E-03 8 5.8049557E+00 -6.7867197E-03 9 3.0079139E+00 -5.0585036E-03 10 1.5355840E+00 -2.6537197E-03 11 7.4698096E-01 -7.2319841E-04 12 3.8360324E-01 -7.7164559E-05 13 1.6186774E-01 -7.3789611E-06 3d+ 1 1.9290966E+03 -1.8474593E-05 2 5.5095720E+02 -1.0943632E-04 3 2.0858149E+02 -4.2771604E-04 4 9.1160412E+01 -1.2591367E-03 5 4.3255460E+01 -2.8132882E-03 6 2.1576154E+01 -4.9925023E-03 7 1.1136752E+01 -6.7379808E-03 8 5.8049557E+00 -6.7645883E-03 9 3.0079139E+00 -5.0734232E-03 10 1.5355840E+00 -2.6869985E-03 11 7.4698096E-01 -7.4186209E-04 12 3.8360324E-01 -8.0883475E-05 13 1.6186774E-01 -7.8742401E-06 ** Br 79 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0041516E+08 4.0300375E-06 -1.3016490E-06 5.1908047E-07 -1.5957834E-07 2 2.6683516E+07 1.0239751E-05 -3.3108719E-06 1.3205381E-06 -4.0593500E-07 3 9.1612279E+06 2.2119067E-05 -7.1594237E-06 2.8558320E-06 -8.7805372E-07 4 3.5487189E+06 4.3328036E-05 -1.4046865E-05 5.6046062E-06 -1.7227605E-06 5 1.5263923E+06 8.3213092E-05 -2.7018819E-05 1.0781617E-05 -3.3156417E-06 6 6.9365692E+05 1.6406623E-04 -5.3378278E-05 2.1307854E-05 -6.5490229E-06 7 3.2121659E+05 3.4267246E-04 -1.1169820E-04 4.4593411E-05 -1.3716483E-05 8 1.4934913E+05 7.3640469E-04 -2.4062094E-04 9.6106924E-05 -2.9538656E-05 9 7.0198343E+04 1.6008028E-03 -5.2436421E-04 2.0947132E-04 -6.4442568E-05 10 3.3572148E+04 3.4811560E-03 -1.1444229E-03 4.5746319E-04 -1.4060567E-04 11 1.6392455E+04 7.5174881E-03 -2.4839349E-03 9.9337285E-04 -3.0569227E-04 12 8.1711624E+03 1.5996436E-02 -5.3343239E-03 2.1363193E-03 -6.5671896E-04 13 4.1536224E+03 3.3136058E-02 -1.1228088E-02 4.5050380E-03 -1.3872448E-03 14 2.1510030E+03 6.5595341E-02 -2.2901195E-02 9.2274180E-03 -2.8386817E-03 15 1.1336020E+03 1.2067561E-01 -4.4436625E-02 1.8026222E-02 -5.5614882E-03 16 6.0716239E+02 1.9715235E-01 -7.9910288E-02 3.2853700E-02 -1.0134680E-02 17 3.2997916E+02 2.6478659E-01 -1.2653983E-01 5.3221342E-02 -1.6520888E-02 18 1.8148940E+02 2.5616802E-01 -1.5775508E-01 6.9019171E-02 -2.1468473E-02 19 1.0042325E+02 1.4473955E-01 -1.0218604E-01 4.6866371E-02 -1.4833977E-02 20 5.4956308E+01 3.2882650E-02 1.2035953E-01 -6.4743531E-02 2.1002597E-02 21 3.0807026E+01 1.3293544E-03 4.1900274E-01 -2.8003448E-01 9.3141326E-02 22 1.7391737E+01 6.1232565E-04 4.3871057E-01 -4.0533848E-01 1.4303258E-01 23 9.7579856E+00 -2.2964702E-04 1.7899071E-01 -1.3329612E-01 4.3440958E-02 24 5.2575835E+00 6.7442314E-05 2.2472176E-02 3.9353458E-01 -1.6262944E-01 25 2.8683063E+00 -8.3127370E-05 1.6870856E-03 6.1253824E-01 -3.5827011E-01 26 1.5495118E+00 3.0700285E-05 4.5454631E-04 2.8267509E-01 -3.0108683E-01 27 7.4794702E-01 -1.5533697E-05 -4.7909459E-05 2.5664045E-02 1.9100930E-01 28 3.8470540E-01 9.2853897E-06 -1.7449565E-05 -5.5726592E-04 5.7464372E-01 29 1.8885606E-01 -3.0759360E-06 -1.4942617E-05 7.8492258E-04 4.4063124E-01 30 8.9337860E-02 8.1326282E-07 -1.1452828E-06 -1.1826473E-05 8.5788597E-02 2p- 3p- 4p- 1 3.1536694E+06 1.1813891E-05 -4.7578627E-06 1.2342611E-06 2 4.6584298E+05 3.7742560E-05 -1.5201829E-05 3.9433421E-06 3 9.9999180E+04 1.0617212E-04 -4.2772252E-05 1.1097706E-05 4 2.6943107E+04 2.8557638E-04 -1.1514940E-04 2.9865405E-05 5 8.6599605E+03 8.0557463E-04 -3.2523733E-04 8.4447580E-05 6 3.1997314E+03 2.4560252E-03 -9.9492376E-04 2.5806697E-04 7 1.3148600E+03 7.6981433E-03 -3.1334231E-03 8.1478673E-04 8 5.8516637E+02 2.3040980E-02 -9.4832424E-03 2.4640891E-03 9 2.7666970E+02 6.2133947E-02 -2.6073791E-02 6.8085233E-03 10 1.3713201E+02 1.4209186E-01 -6.1720794E-02 1.6144193E-02 11 7.0358707E+01 2.5680563E-01 -1.1642569E-01 3.0741928E-02 12 3.7014740E+01 3.3376411E-01 -1.5953671E-01 4.2254633E-02 13 1.9815980E+01 2.5851164E-01 -9.6098852E-02 2.4373170E-02 14 1.0599489E+01 9.2760807E-02 1.4337872E-01 -4.9291230E-02 15 5.5846938E+00 1.1272287E-02 3.9940798E-01 -1.2962065E-01 16 2.9206897E+00 1.2651809E-03 4.1479469E-01 -1.5923540E-01 17 1.5099621E+00 1.1934723E-04 1.7641641E-01 -3.6162503E-02 18 7.1682232E-01 5.6198117E-05 1.9918763E-02 2.6209778E-01 19 3.3634819E-01 -3.6547663E-05 7.5898344E-04 4.5481236E-01 20 1.5263369E-01 4.3229992E-06 6.7929488E-04 3.5949963E-01 21 6.6724350E-02 -4.6639894E-06 5.8695161E-05 9.3954277E-02 2p+ 3p+ 4p+ 1 3.1536694E+06 7.9613214E-08 -3.2115582E-08 8.2962275E-09 2 4.6584298E+05 9.2171963E-07 -3.7254777E-07 9.5861532E-08 3 9.9999180E+04 8.0601266E-06 -3.2551230E-06 8.4075959E-07 4 2.6943107E+04 5.6624526E-05 -2.2908371E-05 5.8984477E-06 5 8.6599605E+03 3.2043981E-04 -1.2964240E-04 3.3478119E-05 6 3.1997314E+03 1.4920330E-03 -6.0554885E-04 1.5602267E-04 7 1.3148600E+03 5.8676512E-03 -2.3908655E-03 6.1787256E-04 8 5.8516637E+02 1.9736545E-02 -8.1294701E-03 2.0986616E-03 9 2.7666970E+02 5.6667640E-02 -2.3786053E-02 6.1708632E-03 10 1.3713201E+02 1.3469919E-01 -5.8504623E-02 1.5203356E-02 11 7.0358707E+01 2.5059195E-01 -1.1358456E-01 2.9788289E-02 12 3.7014740E+01 3.3477485E-01 -1.6053557E-01 4.2262911E-02 13 1.9815980E+01 2.6796167E-01 -1.0544724E-01 2.6896620E-02 14 1.0599489E+01 1.0059081E-01 1.2815081E-01 -4.4077149E-02 15 5.5846938E+00 1.2994146E-02 3.9077857E-01 -1.2551071E-01 16 2.9206897E+00 1.3726376E-03 4.2275520E-01 -1.6023596E-01 17 1.5099621E+00 1.4032066E-04 1.8940231E-01 -4.7232627E-02 18 7.1682232E-01 5.7056776E-05 2.3153475E-02 2.4638145E-01 19 3.3634819E-01 -3.7512522E-05 7.6039157E-04 4.4986946E-01 20 1.5263369E-01 3.9661099E-06 8.0184502E-04 3.7156965E-01 21 6.6724350E-02 -5.0379152E-06 6.5711075E-05 1.0736543E-01 3d- 1 2.0716415E+03 6.9831097E-05 2 5.8992661E+02 5.8631253E-04 3 2.2300816E+02 3.4442068E-03 4 9.7375981E+01 1.4798179E-02 5 4.6183629E+01 4.7330322E-02 6 2.3040574E+01 1.1757521E-01 7 1.1897373E+01 2.1864933E-01 8 6.2083631E+00 2.9829186E-01 9 3.2342174E+00 3.0160659E-01 10 1.6791374E+00 2.0310997E-01 11 8.7026678E-01 7.5071136E-02 12 4.5992947E-01 1.4951634E-02 13 1.9525117E-01 1.5171607E-03 3d+ 1 2.0716415E+03 4.7325910E-05 2 5.8992661E+02 5.0997053E-04 3 2.2300816E+02 3.2149794E-03 4 9.7375981E+01 1.4249687E-02 5 4.6183629E+01 4.6276794E-02 6 2.3040574E+01 1.1587962E-01 7 1.1897373E+01 2.1664631E-01 8 6.2083631E+00 2.9719490E-01 9 3.2342174E+00 3.0264501E-01 10 1.6791374E+00 2.0579666E-01 11 8.7026678E-01 7.7013596E-02 12 4.5992947E-01 1.5556355E-02 13 1.9525117E-01 1.5958005E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 1.0041516E+08 -9.9803349E-06 3.2204657E-06 -1.2840872E-06 3.9481576E-07 2 2.6683516E+07 -3.5310497E-05 1.1394868E-05 -4.5438108E-06 1.3965068E-06 3 9.1612279E+06 -6.9830490E-05 2.2533850E-05 -8.9847046E-06 2.7628621E-06 4 3.5487189E+06 -1.2975243E-04 4.1877851E-05 -1.6700143E-05 5.1315504E-06 5 1.5263923E+06 -2.1854051E-04 7.0531563E-05 -2.8121652E-05 8.6498131E-06 6 6.9365692E+05 -3.7674339E-04 1.2163496E-04 -4.8509628E-05 1.4902979E-05 7 3.2121659E+05 -6.5590814E-04 2.1179733E-04 -8.4450546E-05 2.5977692E-05 8 1.4934913E+05 -1.1410516E-03 3.6876227E-04 -1.4708576E-04 4.5188950E-05 9 7.0198343E+04 -1.9398747E-03 6.2758591E-04 -2.5030197E-04 7.6996343E-05 10 3.3572148E+04 -3.2251755E-03 1.0461049E-03 -4.1745321E-04 1.2826071E-04 11 1.6392455E+04 -5.2352021E-03 1.7055219E-03 -6.8083381E-04 2.0947421E-04 12 8.1711624E+03 -8.2909406E-03 2.7251719E-03 -1.0894078E-03 3.3477738E-04 13 4.1536224E+03 -1.2709470E-02 4.2450721E-03 -1.7001463E-03 5.2340913E-04 14 2.1510030E+03 -1.8582451E-02 6.3973503E-03 -2.5731434E-03 7.9135386E-04 15 1.1336020E+03 -2.5261387E-02 9.1780428E-03 -3.7170243E-03 1.1465251E-03 16 6.0716239E+02 -3.0564007E-02 1.2231880E-02 -5.0213006E-03 1.5485865E-03 17 3.2997916E+02 -3.0497431E-02 1.4402439E-02 -6.0493845E-03 1.8774824E-03 18 1.8148940E+02 -2.1986828E-02 1.3396912E-02 -5.8553085E-03 1.8210194E-03 19 1.0042325E+02 -9.2652581E-03 6.4971817E-03 -2.9800579E-03 9.4320737E-04 20 5.4956308E+01 -1.5591559E-03 -5.6056767E-03 3.0077195E-03 -9.7540069E-04 21 3.0807026E+01 -4.6967732E-05 -1.4695048E-02 9.8051608E-03 -3.2605082E-03 22 1.7391737E+01 -1.6339460E-05 -1.1575598E-02 1.0681102E-02 -3.7685975E-03 23 9.7579856E+00 4.6209738E-06 -3.5389594E-03 2.6351108E-03 -8.5916407E-04 24 5.2575835E+00 -1.0117885E-06 -3.2612089E-04 -5.7014334E-03 2.3555548E-03 25 2.8683063E+00 9.0987280E-07 -1.8076359E-05 -6.5569435E-03 3.8342621E-03 26 1.5495118E+00 -2.5050585E-07 -3.5752114E-06 -2.2242507E-03 2.3686789E-03 27 7.4794702E-01 8.8804439E-08 2.6054445E-07 -1.4029754E-04 -1.0438949E-03 28 3.8470540E-01 -3.8362732E-08 6.9382923E-08 2.1831961E-06 -2.2524921E-03 29 1.8885606E-01 9.1856815E-09 4.0674074E-08 -2.1551904E-06 -1.2101624E-03 30 8.9337860E-02 -1.7160676E-09 2.2659277E-09 2.2135108E-08 -1.6205148E-04 2p- 3p- 4p- 1 3.1536694E+06 -2.1231067E-06 8.5526266E-07 -2.2204712E-07 2 4.6584298E+05 -8.6689168E-06 3.4961092E-06 -9.0608305E-07 3 9.9999180E+04 -3.0472102E-05 1.2288612E-05 -3.1922792E-06 4 2.6943107E+04 -9.9128274E-05 4.0040613E-05 -1.0378003E-05 5 8.6599605E+03 -2.9353750E-04 1.1862405E-04 -3.0823321E-05 6 3.1997314E+03 -7.8748415E-04 3.1925551E-04 -8.2788681E-05 7 1.3148600E+03 -1.9143956E-03 7.7943080E-04 -2.0271956E-04 8 5.8516637E+02 -4.1864184E-03 1.7233479E-03 -4.4775688E-04 9 2.7666970E+02 -8.0998692E-03 3.3993787E-03 -8.8771538E-04 10 1.3713201E+02 -1.3305919E-02 5.7812846E-03 -1.5122086E-03 11 7.0358707E+01 -1.7390919E-02 7.8882875E-03 -2.0830332E-03 12 3.7014740E+01 -1.6463799E-02 7.8769909E-03 -2.0865028E-03 13 1.9815980E+01 -9.3307582E-03 3.4760003E-03 -8.8198170E-04 14 1.0599489E+01 -2.4245630E-03 -3.8116199E-03 1.3094172E-03 15 5.5846938E+00 -1.8985949E-04 -7.7029423E-03 2.4993200E-03 16 2.9206897E+00 -1.5758434E-06 -5.7855157E-03 2.2205842E-03 17 1.5099621E+00 1.0514386E-05 -1.7699194E-03 3.6314251E-04 18 7.1682232E-01 5.7494793E-06 -1.3811168E-04 -1.8100784E-03 19 3.3634819E-01 5.0597849E-06 -3.9922966E-06 -2.1517483E-03 20 1.5263369E-01 1.0681863E-06 -2.2532039E-06 -1.1458394E-03 21 6.6724350E-02 2.5771019E-06 -3.3394575E-07 -1.9786394E-04 2p+ 3p+ 4p+ 1 3.1536694E+06 -3.0206056E-07 1.2165119E-07 -3.1512586E-08 2 4.6584298E+05 -2.4545805E-06 9.9155980E-07 -2.5474274E-07 3 9.9999180E+04 -1.3914819E-05 5.6099227E-06 -1.4496140E-06 4 2.6943107E+04 -6.0816824E-05 2.4564150E-05 -6.3215838E-06 5 8.6599605E+03 -2.1505387E-04 8.6839677E-05 -2.2422787E-05 6 3.1997314E+03 -6.4206652E-04 2.6010666E-04 -6.6997075E-05 7 1.3148600E+03 -1.6685664E-03 6.7864536E-04 -1.7534943E-04 8 5.8516637E+02 -3.8110422E-03 1.5671028E-03 -4.0445920E-04 9 2.7666970E+02 -7.6030552E-03 3.1862665E-03 -8.2646519E-04 10 1.3713201E+02 -1.2800973E-02 5.5520706E-03 -1.4425333E-03 11 7.0358707E+01 -1.7114823E-02 7.7480983E-03 -2.0317024E-03 12 3.7014740E+01 -1.6615130E-02 7.9594127E-03 -2.0951805E-03 13 1.9815980E+01 -9.7409268E-03 3.8320303E-03 -9.7756338E-04 14 1.0599489E+01 -2.6752847E-03 -3.4005350E-03 1.1694903E-03 15 5.5846938E+00 -2.5089237E-04 -7.5335207E-03 2.4192914E-03 16 2.9206897E+00 -1.9129931E-05 -5.8950685E-03 2.2340818E-03 17 1.5099621E+00 -1.4188673E-06 -1.8991544E-03 4.7361870E-04 18 7.1682232E-01 -3.8853373E-07 -1.5996050E-04 -1.7018475E-03 19 3.3634819E-01 1.7468275E-07 -3.5982366E-06 -2.1286342E-03 20 1.5263369E-01 -1.1381292E-08 -2.5558414E-06 -1.1843719E-03 21 6.6724350E-02 1.0232844E-08 -1.3852235E-07 -2.2627215E-04 3d- 1 2.0716415E+03 -2.1913900E-05 2 5.8992661E+02 -1.2404020E-04 3 2.2300816E+02 -4.7625521E-04 4 9.7375981E+01 -1.3850363E-03 5 4.6183629E+01 -3.0800800E-03 6 2.3040574E+01 -5.4272328E-03 7 1.1897373E+01 -7.2662385E-03 8 6.2083631E+00 -7.1675732E-03 9 3.2342174E+00 -5.2328043E-03 10 1.6791374E+00 -2.5394224E-03 11 8.7026678E-01 -6.7540406E-04 12 4.5992947E-01 -9.7636172E-05 13 1.9525117E-01 -6.2685894E-06 3d+ 1 2.0716415E+03 -1.9609371E-05 2 5.8992661E+02 -1.1648761E-04 3 2.2300816E+02 -4.5762785E-04 4 9.7375981E+01 -1.3490038E-03 5 4.6183629E+01 -3.0266360E-03 6 2.3040574E+01 -5.3622537E-03 7 1.1897373E+01 -7.2099830E-03 8 6.2083631E+00 -7.1471029E-03 9 3.2342174E+00 -5.2539625E-03 10 1.6791374E+00 -2.5744441E-03 11 8.7026678E-01 -6.9359741E-04 12 4.5992947E-01 -1.0185075E-04 13 1.9525117E-01 -6.8075390E-06 ** Kr 84 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.8072263E+07 4.5253703E-06 -1.4681080E-06 5.9105937E-07 -1.8873214E-07 2 2.6396979E+07 1.1264057E-05 -3.6583585E-06 1.4731330E-06 -4.7034188E-07 3 9.3061246E+06 2.3431732E-05 -7.6182020E-06 3.0678577E-06 -9.7973245E-07 4 3.7415955E+06 4.3513049E-05 -1.4170171E-05 5.7082041E-06 -1.8223733E-06 5 1.6760181E+06 8.0939049E-05 -2.6396652E-05 1.0633721E-05 -3.3966778E-06 6 7.7712769E+05 1.6004641E-04 -5.2302808E-05 2.1079481E-05 -6.7293890E-06 7 3.6091777E+05 3.3465119E-04 -1.0957732E-04 4.4164853E-05 -1.4109292E-05 8 1.6752132E+05 7.1564135E-04 -2.3492107E-04 9.4734866E-05 -3.0244924E-05 9 7.8471620E+04 1.5528467E-03 -5.1106453E-04 2.0611783E-04 -6.5857510E-05 10 3.7328272E+04 3.3817001E-03 -1.1170608E-03 4.5084118E-04 -1.4394483E-04 11 1.8114791E+04 7.3142747E-03 -2.4283349E-03 9.8047102E-04 -3.1335546E-04 12 8.9846848E+03 1.5557070E-02 -5.2117715E-03 2.1074072E-03 -6.7297935E-04 13 4.5533655E+03 3.2183778E-02 -1.0951235E-02 4.4359467E-03 -1.4186151E-03 14 2.3543443E+03 6.3705966E-02 -2.2316377E-02 9.0777662E-03 -2.9011462E-03 15 1.2395489E+03 1.1753040E-01 -4.3355627E-02 1.7751599E-02 -5.6876822E-03 16 6.6324245E+02 1.9330225E-01 -7.8276368E-02 3.2476964E-02 -1.0408569E-02 17 3.6003570E+02 2.6272727E-01 -1.2488596E-01 5.2975884E-02 -1.7076687E-02 18 1.9776529E+02 2.5925120E-01 -1.5810779E-01 6.9745345E-02 -2.2547606E-02 19 1.0926362E+02 1.5103164E-01 -1.0755521E-01 4.9724677E-02 -1.6326422E-02 20 5.9693504E+01 3.5836240E-02 1.1004584E-01 -5.9808133E-02 2.0152048E-02 21 3.3496348E+01 1.4493710E-03 4.1071231E-01 -2.7563446E-01 9.5393907E-02 22 1.8957398E+01 7.0479208E-04 4.4315315E-01 -4.0908132E-01 1.5014002E-01 23 1.0681326E+01 -2.8003214E-04 1.8926497E-01 -1.5286266E-01 5.3241366E-02 24 5.7951132E+00 9.9416764E-05 2.5447447E-02 3.7417174E-01 -1.6071936E-01 25 3.1923424E+00 -1.0604581E-04 1.7279147E-03 6.1965974E-01 -3.7816982E-01 26 1.7426266E+00 4.3168838E-05 5.0935013E-04 2.9812473E-01 -3.2308738E-01 27 8.6814033E-01 -2.1290413E-05 -7.9382745E-05 3.0396735E-02 1.8832197E-01 28 4.4619414E-01 1.2151828E-05 -2.0582219E-05 2.0523978E-05 5.8492366E-01 29 2.1947348E-01 -3.9115019E-06 -2.0896670E-05 8.4216838E-04 4.4728802E-01 30 1.0376497E-01 1.0260214E-06 -1.1935641E-06 1.6217667E-05 8.6920976E-02 2p- 3p- 4p- 1 3.6793917E+06 1.1766579E-05 -4.8017780E-06 1.3095322E-06 2 5.4489331E+05 3.7602515E-05 -1.5346596E-05 4.1850943E-06 3 1.1663988E+05 1.0543592E-04 -4.3039360E-05 1.1739363E-05 4 3.1218822E+04 2.8075250E-04 -1.1470198E-04 3.1276932E-05 5 9.9498012E+03 7.7691138E-04 -3.1780545E-04 8.6741668E-05 6 3.6461447E+03 2.3243358E-03 -9.5394575E-04 2.6016314E-04 7 1.4875897E+03 7.2166361E-03 -2.9755491E-03 8.1332919E-04 8 6.5816290E+02 2.1601282E-02 -9.0028426E-03 2.4596902E-03 9 3.0967950E+02 5.8679461E-02 -2.4917055E-02 6.8395648E-03 10 1.5285706E+02 1.3606900E-01 -5.9774920E-02 1.6443791E-02 11 7.8156882E+01 2.5064461E-01 -1.1490572E-01 3.1901519E-02 12 4.0992255E+01 3.3385873E-01 -1.6152333E-01 4.5044311E-02 13 2.1896504E+01 2.6721764E-01 -1.0499411E-01 2.8205802E-02 14 1.1702077E+01 1.0004423E-01 1.3281270E-01 -4.8936845E-02 15 6.1653613E+00 1.2719417E-02 3.9920675E-01 -1.3789407E-01 16 3.2329589E+00 1.2901162E-03 4.2188040E-01 -1.7272231E-01 17 1.6810932E+00 1.1311301E-04 1.7816609E-01 -3.4815137E-02 18 8.1348522E-01 5.9154045E-05 2.0130790E-02 2.7791024E-01 19 3.8470806E-01 -2.9763152E-05 4.7143193E-04 4.5909594E-01 20 1.7563398E-01 1.0650049E-05 2.4324874E-04 3.4799760E-01 21 7.7029230E-02 -3.0737929E-06 -2.9714593E-05 8.7277695E-02 2p+ 3p+ 4p+ 1 3.6793917E+06 7.3303962E-08 -2.9976088E-08 8.1287638E-09 2 5.4489331E+05 8.2852875E-07 -3.3950313E-07 9.1734060E-08 3 1.1663988E+05 7.1497541E-06 -2.9272236E-06 7.9370744E-07 4 3.1218822E+04 5.0195111E-05 -2.0588353E-05 5.5664295E-06 5 9.9498012E+03 2.8606922E-04 -1.1733051E-04 3.1808280E-05 6 3.6461447E+03 1.3455940E-03 -5.5360108E-04 1.4977666E-04 7 1.4875897E+03 5.3518774E-03 -2.2100529E-03 5.9960253E-04 8 6.5816290E+02 1.8219892E-02 -7.6028112E-03 2.0609626E-03 9 3.0967950E+02 5.3035776E-02 -2.2535526E-02 6.1378304E-03 10 1.5285706E+02 1.2828353E-01 -5.6371374E-02 1.5385492E-02 11 7.8156882E+01 2.4379025E-01 -1.1177728E-01 3.0783335E-02 12 4.0992255E+01 3.3434976E-01 -1.6229899E-01 4.4921949E-02 13 2.1896504E+01 2.7700006E-01 -1.1464201E-01 3.0905054E-02 14 1.1702077E+01 1.0870239E-01 1.1649284E-01 -4.3063573E-02 15 6.1653613E+00 1.4751657E-02 3.8957014E-01 -1.3293317E-01 16 3.2329589E+00 1.4072377E-03 4.3030394E-01 -1.7377572E-01 17 1.6810932E+00 1.3800586E-04 1.9190411E-01 -4.7351598E-02 18 8.1348522E-01 5.8019170E-05 2.3574810E-02 2.6081176E-01 19 3.8470806E-01 -2.9806915E-05 4.8853984E-04 4.5433184E-01 20 1.7563398E-01 1.0495830E-05 3.0924069E-04 3.6150671E-01 21 7.7029230E-02 -3.0532898E-06 -4.3109800E-05 1.0139941E-01 3d- 1 2.3303045E+03 6.6772367E-05 2 6.6036801E+02 5.5416339E-04 3 2.4906008E+02 3.2577819E-03 4 1.0861771E+02 1.4119197E-02 5 5.1526582E+01 4.5693976E-02 6 2.5728798E+01 1.1491060E-01 7 1.3308409E+01 2.1687130E-01 8 6.9660975E+00 2.9974024E-01 9 3.6468099E+00 3.0453059E-01 10 1.9063578E+00 2.0181976E-01 11 9.9954695E-01 7.1750506E-02 12 5.4212722E-01 1.4708770E-02 13 2.3094343E-01 1.6237868E-03 3d+ 1 2.3303045E+03 4.3664790E-05 2 6.6036801E+02 4.7536526E-04 3 2.4906008E+02 3.0215550E-03 4 1.0861771E+02 1.3550474E-02 5 5.1526582E+01 4.4596853E-02 6 2.5728798E+01 1.1314580E-01 7 1.3308409E+01 2.1478185E-01 8 6.9660975E+00 2.9860280E-01 9 3.6468099E+00 3.0566338E-01 10 1.9063578E+00 2.0461239E-01 11 9.9954695E-01 7.3646168E-02 12 5.4212722E-01 1.5289876E-02 13 2.3094343E-01 1.7073693E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 9.8072263E+07 -1.0837900E-05 3.5125371E-06 -1.4139220E-06 4.5152736E-07 2 2.6396979E+07 -3.7957768E-05 1.2303001E-05 -4.9529366E-06 1.5811331E-06 3 9.3061246E+06 -7.2100354E-05 2.3368355E-05 -9.4062839E-06 3.0042541E-06 4 3.7415955E+06 -1.2886443E-04 4.1774747E-05 -1.6819131E-05 5.3679283E-06 5 1.6760181E+06 -2.1143381E-04 6.8536306E-05 -2.7585921E-05 8.8128606E-06 6 7.7712769E+05 -3.7074958E-04 1.2022634E-04 -4.8408783E-05 1.5447923E-05 7 3.6091777E+05 -6.5128414E-04 2.1122266E-04 -8.5023434E-05 2.7162259E-05 8 1.6752132E+05 -1.1368753E-03 3.6901377E-04 -1.4859835E-04 4.7423624E-05 9 7.8471620E+04 -1.9414036E-03 6.3078609E-04 -2.5397465E-04 8.1136514E-05 10 3.7328272E+04 -3.2466279E-03 1.0575217E-03 -4.2605197E-04 1.3598020E-04 11 1.8114791E+04 -5.2911582E-03 1.7308118E-03 -6.9749692E-04 2.2286639E-04 12 8.9846848E+03 -8.3887574E-03 2.7679600E-03 -1.1170816E-03 3.5660270E-04 13 4.5533655E+03 -1.2859335E-02 4.3096911E-03 -1.7423115E-03 5.5704456E-04 14 2.3543443E+03 -1.8822811E-02 6.4965176E-03 -2.6377072E-03 8.4271052E-04 15 1.2395489E+03 -2.5683051E-02 9.3402014E-03 -3.8174977E-03 1.2228310E-03 16 6.6324245E+02 -3.1296783E-02 1.2503471E-02 -5.1792777E-03 1.6594685E-03 17 3.6003570E+02 -3.1604693E-02 1.4834502E-02 -6.2836194E-03 2.0250832E-03 18 1.9776529E+02 -2.3235018E-02 1.4010347E-02 -6.1734824E-03 1.9954502E-03 19 1.0926362E+02 -1.0090360E-02 7.1319244E-03 -3.2971419E-03 1.0825349E-03 20 5.9693504E+01 -1.7722097E-03 -5.3359513E-03 2.8918085E-03 -9.7403903E-04 21 3.3496348E+01 -5.3444087E-05 -1.5018536E-02 1.0061388E-02 -3.4812379E-03 22 1.8957398E+01 -1.9652931E-05 -1.2208367E-02 1.1253884E-02 -4.1298004E-03 23 1.0681326E+01 5.8987738E-06 -3.9155389E-03 3.1614009E-03 -1.1014863E-03 24 5.7951132E+00 -1.5601460E-06 -3.8775734E-04 -5.6909290E-03 2.4437560E-03 25 3.1923424E+00 1.2250554E-06 -1.9538008E-05 -6.9978785E-03 4.2696510E-03 26 1.7426266E+00 -3.7274695E-07 -4.2461291E-06 -2.4877687E-03 2.6955176E-03 27 8.6814033E-01 1.3075862E-07 4.6466921E-07 -1.7902738E-04 -1.1088107E-03 28 4.4619414E-01 -5.3850304E-08 8.8749593E-08 -8.9177126E-08 -2.4692328E-03 29 2.1947348E-01 1.2505370E-08 6.1175002E-08 -2.4925097E-06 -1.3242886E-03 30 1.0376497E-01 -2.3088635E-09 2.6198068E-09 -3.3324924E-08 -1.7695252E-04 2p- 3p- 4p- 1 3.6793917E+06 -2.1434085E-06 8.7490628E-07 -2.3876986E-07 2 5.4489331E+05 -8.6295737E-06 3.5264779E-06 -9.6097284E-07 3 1.1663988E+05 -2.9903371E-05 1.2219631E-05 -3.3366923E-06 4 3.1218822E+04 -9.6494700E-05 3.9497016E-05 -1.0763904E-05 5 9.9498012E+03 -2.8514635E-04 1.1676753E-04 -3.1893448E-05 6 3.6461447E+03 -7.6650528E-04 3.1487078E-04 -8.5853700E-05 7 1.4875897E+03 -1.8722832E-03 7.7221991E-04 -2.1112308E-04 8 6.5816290E+02 -4.1231168E-03 1.7187584E-03 -4.6955702E-04 9 3.0967950E+02 -8.0558745E-03 3.4211600E-03 -9.3914127E-04 10 1.5285706E+02 -1.3422495E-02 5.8981089E-03 -1.6225552E-03 11 7.8156882E+01 -1.7869793E-02 8.1964557E-03 -2.2757718E-03 12 4.0992255E+01 -1.7321152E-02 8.3882141E-03 -2.3394990E-03 13 2.1896504E+01 -1.0135999E-02 3.9915456E-03 -1.0727761E-03 14 1.1702077E+01 -2.7479281E-03 -3.7103708E-03 1.3659312E-03 15 6.1653613E+00 -2.2672493E-04 -8.0894930E-03 2.7935882E-03 16 3.2329589E+00 -8.6346289E-07 -6.1910465E-03 2.5341506E-03 17 1.6810932E+00 1.1958437E-05 -1.8861299E-03 3.6902741E-04 18 8.1348522E-01 6.3757491E-06 -1.4870696E-04 -2.0445659E-03 19 3.8470806E-01 5.8760474E-06 -2.8499573E-06 -2.3228672E-03 20 1.7563398E-01 1.1536138E-06 -9.2697668E-07 -1.1898108E-03 21 7.7029230E-02 3.0228333E-06 -1.7653030E-07 -1.9744848E-04 2p+ 3p+ 4p+ 1 3.6793917E+06 -2.7751446E-07 1.1328538E-07 -3.0803916E-08 2 5.4489331E+05 -2.2536855E-06 9.2302544E-07 -2.4900932E-07 3 1.1663988E+05 -1.2851999E-05 5.2523309E-06 -1.4247717E-06 4 3.1218822E+04 -5.6787067E-05 2.3252353E-05 -6.2833396E-06 5 9.9498012E+03 -2.0322135E-04 8.3181515E-05 -2.2547727E-05 6 3.6461447E+03 -6.1365081E-04 2.5197137E-04 -6.8147728E-05 7 1.4875897E+03 -1.6119791E-03 6.6436439E-04 -1.8020735E-04 8 6.5816290E+02 -3.7221969E-03 1.5503688E-03 -4.2016111E-04 9 3.0967950E+02 -7.5182530E-03 3.1891043E-03 -8.6840752E-04 10 1.5285706E+02 -1.2862508E-02 5.6435187E-03 -1.5399758E-03 11 7.8156882E+01 -1.7543371E-02 8.0329897E-03 -2.2119197E-03 12 4.0992255E+01 -1.7461107E-02 8.4665713E-03 -2.3431227E-03 13 2.1896504E+01 -1.0585158E-02 4.3790351E-03 -1.1806148E-03 14 1.1702077E+01 -3.0379091E-03 -3.2472389E-03 1.2002891E-03 15 6.1653613E+00 -2.9929898E-04 -7.8907922E-03 2.6921561E-03 16 3.2329589E+00 -2.0632803E-05 -6.3130043E-03 2.5490721E-03 17 1.6810932E+00 -1.4746703E-06 -2.0303990E-03 5.0102172E-04 18 8.1348522E-01 -4.1994250E-07 -1.7350910E-04 -1.9191469E-03 19 3.8470806E-01 1.4738102E-07 -2.4730916E-06 -2.2991062E-03 20 1.7563398E-01 -3.4359370E-08 -1.0571941E-06 -1.2360723E-03 21 7.7029230E-02 6.4528002E-09 9.7539611E-08 -2.2960864E-04 3d- 1 2.3303045E+03 -2.1525012E-05 2 6.6036801E+02 -1.2263454E-04 3 2.4906008E+02 -4.7384417E-04 4 1.0861771E+02 -1.3928028E-03 5 5.1526582E+01 -3.1378985E-03 6 2.5728798E+01 -5.6025806E-03 7 1.3308409E+01 -7.6208183E-03 8 6.9660975E+00 -7.6283644E-03 9 3.6468099E+00 -5.6100517E-03 10 1.9063578E+00 -2.6884353E-03 11 9.9954695E-01 -6.9169951E-04 12 5.4212722E-01 -1.0424470E-04 13 2.3094343E-01 -7.2721773E-06 3d+ 1 2.3303045E+03 -1.9082404E-05 2 6.6036801E+02 -1.1458019E-04 3 2.4906008E+02 -4.5390372E-04 4 1.0861771E+02 -1.3538746E-03 5 5.1526582E+01 -3.0797251E-03 6 2.5728798E+01 -5.5317452E-03 7 1.3308409E+01 -7.5593588E-03 8 6.9660975E+00 -7.6063461E-03 9 3.6468099E+00 -5.6346584E-03 10 1.9063578E+00 -2.7273502E-03 11 9.9954695E-01 -7.1083951E-04 12 5.4212722E-01 -1.0868533E-04 13 2.3094343E-01 -7.9213221E-06 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Ga 69 ** Large component functions ------------------------- 1s 2s 3s 4s 1 9.9608945E+07 2.7502261E-06 -8.7170938E-07 3.3365713E-07 -7.8271117E-08 2 2.4483172E+07 7.6270224E-06 -2.4198100E-06 9.2631766E-07 -2.1728782E-07 3 7.6155249E+06 1.8380833E-05 -5.8377635E-06 2.2350403E-06 -5.2434809E-07 4 2.6523706E+06 4.1406684E-05 -1.3171096E-05 5.0435675E-06 -1.1830562E-06 5 1.0171238E+06 9.1196501E-05 -2.9053681E-05 1.1127786E-05 -2.6109811E-06 6 4.2062390E+05 1.9772686E-04 -6.3110950E-05 2.4176884E-05 -5.6707414E-06 7 1.8442879E+05 4.3143453E-04 -1.3793271E-04 5.2852840E-05 -1.2403669E-05 8 8.4129702E+04 9.5170006E-04 -3.0492646E-04 1.1686665E-04 -2.7409053E-05 9 3.9530738E+04 2.1079129E-03 -6.7689070E-04 2.5951441E-04 -6.0916462E-05 10 1.9052958E+04 4.6428558E-03 -1.4968111E-03 5.7410705E-04 -1.3464306E-04 11 9.3966630E+03 1.0101499E-02 -3.2760551E-03 1.2575825E-03 -2.9528139E-04 12 4.7297977E+03 2.1519000E-02 -7.0610516E-03 2.7142705E-03 -6.3667385E-04 13 2.4251843E+03 4.4270527E-02 -1.4828627E-02 5.7155466E-03 -1.3429230E-03 14 1.2648078E+03 8.6087626E-02 -2.9979769E-02 1.1611201E-02 -2.7258647E-03 15 6.7002456E+02 1.5275928E-01 -5.6996192E-02 2.2274605E-02 -5.2444672E-03 16 3.6044370E+02 2.3255437E-01 -9.8256641E-02 3.9026631E-02 -9.1893244E-03 17 1.9699084E+02 2.7495145E-01 -1.4276375E-01 5.8368626E-02 -1.3835882E-02 18 1.0912016E+02 2.1571104E-01 -1.4792335E-01 6.3173189E-02 -1.4991054E-02 19 6.0909065E+01 8.8112242E-02 -3.4803699E-02 1.5248045E-02 -3.7451048E-03 20 3.3583092E+01 1.2472216E-02 2.3793938E-01 -1.2812895E-01 3.1642470E-02 21 1.8903427E+01 6.2819439E-04 4.6997628E-01 -3.3278395E-01 8.4820557E-02 22 1.0703075E+01 1.4565433E-04 3.5251350E-01 -3.4390989E-01 9.2003837E-02 23 6.0010872E+00 -4.5169158E-05 9.9197228E-02 2.9787092E-02 -1.4118206E-02 24 3.2259102E+00 -3.5656996E-05 8.9439661E-03 4.8896307E-01 -1.5534464E-01 25 1.7159090E+00 -1.1717619E-05 1.4609531E-03 5.4077503E-01 -2.3886686E-01 26 8.9096645E-01 -3.0286239E-06 2.4997124E-04 1.9813647E-01 -1.8412462E-01 27 3.6145897E-01 4.2425609E-07 3.7769369E-05 1.0624907E-02 1.4679751E-01 28 1.8741318E-01 -2.4175210E-07 -1.6249456E-05 -1.5493420E-03 4.8062126E-01 29 9.0412577E-02 1.5167755E-07 4.4020040E-06 4.9033758E-04 4.6077190E-01 30 4.2340567E-02 -2.4131844E-08 -1.6537353E-06 -7.6407445E-05 1.1329844E-01 2p 3p 4p 1 1.5929707E+06 3.7925468E-06 -1.4411380E-06 2.3500603E-07 2 2.3381294E+05 1.3185093E-05 -5.0119548E-06 8.1712283E-07 3 5.0942269E+04 4.5052588E-05 -1.7133387E-05 2.7952572E-06 4 1.4173351E+04 1.6896036E-04 -6.4358842E-05 1.0489424E-05 5 4.7413709E+03 6.7863565E-04 -2.5880844E-04 4.2253790E-05 6 1.8174337E+03 2.6425867E-03 -1.0115259E-03 1.6490567E-04 7 7.6929206E+02 9.3431743E-03 -3.5956825E-03 5.8763623E-04 8 3.5028399E+02 2.9057975E-02 -1.1327792E-02 1.8500106E-03 9 1.6857189E+02 7.7568921E-02 -3.0930014E-02 5.0737509E-03 10 8.4662869E+01 1.6941756E-01 -7.0058253E-02 1.1507325E-02 11 4.3811814E+01 2.8469092E-01 -1.2303859E-01 2.0373843E-02 12 2.3188317E+01 3.3164440E-01 -1.5026855E-01 2.4897816E-02 13 1.2430737E+01 2.1756322E-01 -5.2278312E-02 7.6217587E-03 14 6.6022146E+00 6.1369528E-02 1.9924412E-01 -3.9717545E-02 15 3.4417803E+00 5.6901958E-03 4.0841417E-01 -7.9534747E-02 16 1.7599101E+00 1.0791656E-03 3.7859983E-01 -8.4702955E-02 17 8.7201012E-01 1.3614481E-04 1.5607327E-01 -2.6543219E-02 18 3.6639768E-01 6.5105900E-05 1.5422977E-02 1.5373690E-01 19 1.5908883E-01 -2.2984676E-05 -3.8508198E-04 3.9158805E-01 20 6.8255600E-02 9.1002632E-06 5.0913887E-04 4.4868290E-01 21 2.8984731E-02 -3.0862012E-06 -9.0307517E-05 1.6605642E-01 3d 1 1.1874962E+03 8.0345661E-05 2 3.4456018E+02 7.6976117E-04 3 1.3130806E+02 4.5731008E-03 4 5.7493508E+01 1.8834826E-02 5 2.7136284E+01 5.6929605E-02 6 1.3439933E+01 1.3260379E-01 7 6.8511034E+00 2.2736494E-01 8 3.4999884E+00 2.8931833E-01 9 1.7663053E+00 2.8476550E-01 10 8.7804042E-01 2.0878325E-01 11 4.3141448E-01 9.8050445E-02 12 2.0957447E-01 2.3713431E-02 13 8.3120762E-02 1.5309057E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 9.9608945E+07 1.2611861E-07 -3.9940238E-08 1.5286110E-08 -3.5862716E-09 2 2.4483172E+07 9.2770039E-07 -2.9381923E-07 1.1245066E-07 -2.6374223E-08 3 7.6155249E+06 3.6417699E-06 -1.1533459E-06 4.4141743E-07 -1.0356615E-07 4 2.6523706E+06 1.2548986E-05 -3.9749920E-06 1.5213251E-06 -3.5678059E-07 5 1.0171238E+06 3.7675876E-05 -1.1933777E-05 4.5675127E-06 -1.0717559E-06 6 4.2062390E+05 1.0444325E-04 -3.3095932E-05 1.2667097E-05 -2.9703217E-06 7 1.8442879E+05 2.7288843E-04 -8.6490857E-05 3.3106265E-05 -7.7693957E-06 8 8.4129702E+04 6.8987984E-04 -2.1889261E-04 8.3791621E-05 -1.9646558E-05 9 3.9530738E+04 1.6871900E-03 -5.3604433E-04 2.0524665E-04 -4.8174006E-05 10 1.9052958E+04 3.9942889E-03 -1.2734050E-03 4.8774572E-04 -1.1436025E-04 11 9.3966630E+03 9.1478260E-03 -2.9329227E-03 1.1242839E-03 -2.6394755E-04 12 4.7297977E+03 2.0209269E-02 -6.5557511E-03 2.5165021E-03 -5.9015187E-04 13 2.4251843E+03 4.2643951E-02 -1.4124286E-02 5.4366555E-03 -1.2772004E-03 14 1.2648078E+03 8.4385658E-02 -2.9071759E-02 1.1244959E-02 -2.6393820E-03 15 6.7002456E+02 1.5150688E-01 -5.5954026E-02 2.1841038E-02 -5.1416402E-03 16 3.6044370E+02 2.3243998E-01 -9.7267650E-02 3.8591669E-02 -9.0855263E-03 17 1.9699084E+02 2.7617819E-01 -1.4213284E-01 5.8056803E-02 -1.3760366E-02 18 1.0912016E+02 2.1729977E-01 -1.4788622E-01 6.3120950E-02 -1.4977610E-02 19 6.0909065E+01 8.8890288E-02 -3.5258378E-02 1.5493120E-02 -3.8049429E-03 20 3.3583092E+01 1.2588193E-02 2.3751820E-01 -1.2771426E-01 3.1534576E-02 21 1.8903427E+01 6.2970507E-04 4.7015255E-01 -3.3252733E-01 8.4744325E-02 22 1.0703075E+01 1.4728374E-04 3.5287041E-01 -3.4395835E-01 9.2012313E-02 23 6.0010872E+00 -4.6323323E-05 9.9316134E-02 2.9671178E-02 -1.4075495E-02 24 3.2259102E+00 -3.5197201E-05 8.9516706E-03 4.8895471E-01 -1.5532089E-01 25 1.7159090E+00 -1.2190948E-05 1.4629378E-03 5.4083516E-01 -2.3886034E-01 26 8.9096645E-01 -2.7620862E-06 2.4942134E-04 1.9816598E-01 -1.8412911E-01 27 3.6145897E-01 2.1827160E-07 3.8299273E-05 1.0626436E-02 1.4679213E-01 28 1.8741318E-01 -4.9201266E-08 -1.6730882E-05 -1.5495319E-03 4.8062309E-01 29 9.0412577E-02 2.9741394E-08 4.7012837E-06 4.9036948E-04 4.6077421E-01 30 4.2340567E-02 2.4608996E-08 -1.7720547E-06 -7.6404219E-05 1.1329964E-01 2p 3p 4p 1 1.5929707E+06 9.2763130E-08 -3.5257336E-08 5.7583759E-09 2 2.3381294E+05 1.3608853E-06 -5.1804706E-07 8.4349323E-08 3 5.0942269E+04 1.3311497E-05 -5.0637545E-06 8.2696123E-07 4 1.4173351E+04 9.5534323E-05 -3.6396507E-05 5.9290955E-06 5 4.7413709E+03 5.2664038E-04 -2.0072394E-04 3.2776465E-05 6 1.8174337E+03 2.3548687E-03 -9.0075534E-04 1.4682117E-04 7 7.6929206E+02 8.8476022E-03 -3.4021312E-03 5.5598543E-04 8 3.5028399E+02 2.8297290E-02 -1.1022533E-02 1.7999715E-03 9 1.6857189E+02 7.6568857E-02 -3.0508812E-02 5.0043553E-03 10 8.4662869E+01 1.6836541E-01 -6.9582479E-02 1.1428454E-02 11 4.3811814E+01 2.8386495E-01 -1.2262794E-01 2.0305088E-02 12 2.3188317E+01 3.3120882E-01 -1.5004387E-01 2.4860395E-02 13 1.2430737E+01 2.1729264E-01 -5.2253286E-02 7.6210302E-03 14 6.6022146E+00 6.1039493E-02 1.9922287E-01 -3.9707262E-02 15 3.4417803E+00 5.3434722E-03 4.0843812E-01 -7.9532517E-02 16 1.7599101E+00 7.9217593E-04 3.7865005E-01 -8.4706569E-02 17 8.7201012E-01 -1.6242423E-04 1.5611461E-01 -2.6552332E-02 18 3.6639768E-01 -1.8794357E-04 1.5446655E-02 1.5372677E-01 19 1.5908883E-01 -2.4623816E-04 -3.6554121E-04 3.9157999E-01 20 6.8255600E-02 -9.7151908E-05 5.1851453E-04 4.4868017E-01 21 2.8984731E-02 -2.5896101E-04 -6.7824289E-05 1.6604901E-01 3d 1 1.1874962E+03 7.1666891E-05 2 3.4456018E+02 7.4325387E-04 3 1.3130806E+02 4.5064958E-03 4 5.7493508E+01 1.8716043E-02 5 2.7136284E+01 5.6763281E-02 6 1.3439933E+01 1.3242870E-01 7 6.8511034E+00 2.2722577E-01 8 3.4999884E+00 2.8923242E-01 9 1.7663053E+00 2.8471769E-01 10 8.7804042E-01 2.0875981E-01 11 4.3141448E-01 9.8036145E-02 12 2.0957447E-01 2.3705144E-02 13 8.3120762E-02 1.5225271E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 9.9608945E+07 8.3942744E-06 -2.6841089E-06 1.0275040E-06 -2.4125032E-07 2 2.4483172E+07 2.1430809E-05 -6.8584772E-06 2.6261553E-06 -6.1583524E-07 3 7.6155249E+06 4.5536297E-05 -1.4560651E-05 5.5767465E-06 -1.3098914E-06 4 2.6523706E+06 8.9513449E-05 -2.8636169E-05 1.0974177E-05 -2.5716127E-06 5 1.0171238E+06 1.6916837E-04 -5.3997049E-05 2.0702191E-05 -4.8641506E-06 6 4.2062390E+05 3.1455360E-04 -1.0035281E-04 3.8499940E-05 -9.0150786E-06 7 1.8442879E+05 5.9623246E-04 -1.8957883E-04 7.2741499E-05 -1.7093460E-05 8 8.4129702E+04 1.1751946E-03 -3.7382777E-04 1.4346506E-04 -3.3589232E-05 9 3.9530738E+04 2.4081141E-03 -7.6597472E-04 2.9391266E-04 -6.9049342E-05 10 1.9052958E+04 5.0597500E-03 -1.6178814E-03 6.2088576E-04 -1.4545445E-04 11 9.3966630E+03 1.0720889E-02 -3.4523421E-03 1.3254992E-03 -3.1137276E-04 12 4.7297977E+03 2.2476464E-02 -7.3412550E-03 2.8221784E-03 -6.6163406E-04 13 2.4251843E+03 4.5699567E-02 -1.5262696E-02 5.8829972E-03 -1.3824992E-03 14 1.2648078E+03 8.8001988E-02 -3.0611675E-02 1.1856393E-02 -2.7828197E-03 15 6.7002456E+02 1.5489717E-01 -5.7798838E-02 2.2591418E-02 -5.3196405E-03 16 3.6044370E+02 2.3429272E-01 -9.9123295E-02 3.9381400E-02 -9.2723691E-03 17 1.9699084E+02 2.7560724E-01 -1.4345141E-01 5.8676049E-02 -1.3910340E-02 18 1.0912016E+02 2.1532334E-01 -1.4815054E-01 6.3305423E-02 -1.5022528E-02 19 6.0909065E+01 8.7584874E-02 -3.4445191E-02 1.5128528E-02 -3.7188518E-03 20 3.3583092E+01 1.2291167E-02 2.3855496E-01 -1.2843715E-01 3.1718598E-02 21 1.8903427E+01 5.8300732E-04 4.7029525E-01 -3.3309199E-01 8.4902027E-02 22 1.0703075E+01 1.3302067E-04 3.5241597E-01 -3.4393427E-01 9.2015155E-02 23 6.0010872E+00 -5.1434998E-05 9.9108955E-02 2.9934610E-02 -1.4159028E-02 24 3.2259102E+00 -3.7434690E-05 8.9243999E-03 4.8905544E-01 -1.5537248E-01 25 1.7159090E+00 -1.2966782E-05 1.4570486E-03 5.4077674E-01 -2.3887684E-01 26 8.9096645E-01 -3.4104016E-06 2.4844477E-04 1.9811867E-01 -1.8412104E-01 27 3.6145897E-01 1.6988664E-07 3.7681617E-05 1.0622644E-02 1.4680387E-01 28 1.8741318E-01 -3.3278033E-07 -1.6493703E-05 -1.5513266E-03 4.8062504E-01 29 9.0412577E-02 8.8692944E-08 4.4472924E-06 4.9061925E-04 4.6077110E-01 30 4.2340567E-02 -4.3537393E-08 -1.7809160E-06 -7.6346747E-05 1.1329784E-01 2p 3p 4p 1 1.5929707E+06 3.9637978E-06 -1.4996295E-06 2.4473705E-07 2 2.3381294E+05 1.3820463E-05 -5.2367222E-06 8.5247648E-07 3 5.0942269E+04 4.7046460E-05 -1.7819994E-05 2.9100385E-06 4 1.4173351E+04 1.7359591E-04 -6.5970011E-05 1.0740997E-05 5 4.7413709E+03 6.9176920E-04 -2.6328516E-04 4.2998568E-05 6 1.8174337E+03 2.6857240E-03 -1.0271307E-03 1.6739886E-04 7 7.6929206E+02 9.4582231E-03 -3.6379742E-03 5.9458974E-04 8 3.5028399E+02 2.9298289E-02 -1.1419297E-02 1.8648253E-03 9 1.6857189E+02 7.7963512E-02 -3.1086680E-02 5.0995964E-03 10 8.4662869E+01 1.6990218E-01 -7.0264620E-02 1.1541172E-02 11 4.3811814E+01 2.8508974E-01 -1.2322773E-01 2.0405753E-02 12 2.3188317E+01 3.3179833E-01 -1.5036990E-01 2.4915161E-02 13 1.2430737E+01 2.1751622E-01 -5.2233057E-02 7.6139198E-03 14 6.6022146E+00 6.1327232E-02 1.9934073E-01 -3.9736018E-02 15 3.4417803E+00 5.6819060E-03 4.0846287E-01 -7.9544113E-02 16 1.7599101E+00 1.0783957E-03 3.7860245E-01 -8.4705755E-02 17 8.7201012E-01 1.3578654E-04 1.5606561E-01 -2.6541423E-02 18 3.6639768E-01 6.5125002E-05 1.5421503E-02 1.5373994E-01 19 1.5908883E-01 -2.3021945E-05 -3.8543468E-04 3.9159024E-01 20 6.8255600E-02 9.1176200E-06 5.0920479E-04 4.4868319E-01 21 2.8984731E-02 -3.0959940E-06 -9.0326267E-05 1.6605616E-01 3d 1 1.1874962E+03 8.1565150E-05 2 3.4456018E+02 7.7541155E-04 3 1.3130806E+02 4.5921352E-03 4 5.7493508E+01 1.8877904E-02 5 2.7136284E+01 5.6997022E-02 6 1.3439933E+01 1.3268458E-01 7 6.8511034E+00 2.2742770E-01 8 3.4999884E+00 2.8935074E-01 9 1.7663053E+00 2.8477716E-01 10 8.7804042E-01 2.0878507E-01 11 4.3141448E-01 9.8049736E-02 12 2.0957447E-01 2.3713084E-02 13 8.3120762E-02 1.5308765E-03 ** Ge 74 ** Large component functions ------------------------- 1s 2s 3s 4s 1 1.0065330E+08 2.9460410E-06 -9.3838531E-07 3.6292745E-07 -9.3790976E-08 2 2.5879542E+07 7.8396085E-06 -2.4995502E-06 9.6685547E-07 -2.4984475E-07 3 8.4161465E+06 1.8248858E-05 -5.8243281E-06 2.2531425E-06 -5.8232799E-07 4 3.0280951E+06 3.9940873E-05 -1.2767064E-05 4.9400849E-06 -1.2765338E-06 5 1.1862190E+06 8.6361862E-05 -2.7648729E-05 1.0699865E-05 -2.7658040E-06 6 4.9535482E+05 1.8479630E-04 -5.9276175E-05 2.2946776E-05 -5.9291414E-06 7 2.1839277E+05 3.9622670E-04 -1.2731792E-04 4.9292384E-05 -1.2744280E-05 8 1.0028102E+05 8.5631268E-04 -2.7575818E-04 1.0680582E-04 -2.7594689E-05 9 4.7437111E+04 1.8692278E-03 -6.0329951E-04 2.3369696E-04 -6.0434658E-05 10 2.2927861E+04 4.1037702E-03 -1.3294057E-03 5.1529697E-04 -1.3313057E-04 11 1.1280851E+04 8.9626768E-03 -2.9194815E-03 1.1321979E-03 -2.9286943E-04 12 5.6511102E+03 1.9179608E-02 -6.3141045E-03 2.4524921E-03 -6.3372319E-04 13 2.8855331E+03 3.9625015E-02 -1.3291383E-02 5.1736410E-03 -1.3391607E-03 14 1.5013152E+03 7.7556160E-02 -2.6946410E-02 1.0539085E-02 -2.7254057E-03 15 7.9497439E+02 1.3935942E-01 -5.1537500E-02 2.0314280E-02 -5.2686900E-03 16 4.2796336E+02 2.1814320E-01 -9.0245042E-02 3.6117552E-02 -9.3661790E-03 17 2.3391124E+02 2.7238694E-01 -1.3609342E-01 5.5885332E-02 -1.4587341E-02 18 1.2943632E+02 2.3415814E-01 -1.5358030E-01 6.5810510E-02 -1.7200755E-02 19 7.2089813E+01 1.1041410E-01 -6.5956796E-02 2.9447180E-02 -7.8710699E-03 20 3.9595191E+01 1.9226120E-02 1.8758921E-01 -9.9475420E-02 2.7034270E-02 21 2.2230778E+01 7.3880229E-04 4.5519629E-01 -3.1095841E-01 8.6997902E-02 22 1.2550224E+01 3.1562292E-04 3.9348009E-01 -3.7332735E-01 1.1015271E-01 23 7.0176442E+00 -1.0427954E-04 1.2860587E-01 -3.8287778E-02 6.0180673E-03 24 3.7839716E+00 -5.7345697E-06 1.2780796E-02 4.4986864E-01 -1.5630734E-01 25 2.0251141E+00 -3.1031777E-05 1.7348597E-03 5.7272671E-01 -2.7360902E-01 26 1.0611044E+00 4.2743939E-06 2.7463720E-04 2.3662069E-01 -2.2647194E-01 27 4.4821285E-01 -3.1433719E-06 4.6894371E-05 1.5466999E-02 1.5878367E-01 28 2.3351509E-01 2.1598350E-06 -2.8759277E-05 -2.0122368E-03 5.1643152E-01 29 1.1307941E-01 -7.4055502E-07 5.7820047E-06 7.2291214E-04 4.5172183E-01 30 5.3064306E-02 2.0804437E-07 -2.7935802E-06 -9.7700794E-05 9.9975579E-02 2p 3p 4p 1 1.9665563E+06 3.6377669E-06 -1.4033229E-06 2.7437828E-07 2 2.8867973E+05 1.2532299E-05 -4.8360591E-06 9.4527670E-07 3 6.2505781E+04 4.1734180E-05 -1.6111769E-05 3.1520553E-06 4 1.7196029E+04 1.5118716E-04 -5.8460015E-05 1.1421074E-05 5 5.6792816E+03 5.9448328E-04 -2.3014300E-04 4.5066804E-05 6 2.1531523E+03 2.3057204E-03 -8.9580392E-04 1.7503508E-04 7 9.0375398E+02 8.2041592E-03 -3.2033657E-03 6.2797016E-04 8 4.0897872E+02 2.5819986E-02 -1.0204278E-02 1.9973471E-03 9 1.9593055E+02 7.0105500E-02 -2.8301212E-02 5.5692450E-03 10 9.8102784E+01 1.5697213E-01 -6.5664430E-02 1.2928349E-02 11 5.0680879E+01 2.7274828E-01 -1.1913778E-01 2.3679595E-02 12 2.6789969E+01 3.3398579E-01 -1.5361249E-01 3.0531849E-02 13 1.4362249E+01 2.3630389E-01 -7.2286671E-02 1.3455555E-02 14 7.6499595E+00 7.4293304E-02 1.7273504E-01 -4.2384924E-02 15 3.9994343E+00 7.7377373E-03 4.0214003E-01 -9.4718252E-02 16 2.0552618E+00 1.1881979E-03 3.9615635E-01 -1.0852396E-01 17 1.0293777E+00 1.4068418E-04 1.7052741E-01 -3.4748652E-02 18 4.4692585E-01 6.6329977E-05 1.7908798E-02 1.8847701E-01 19 2.0105920E-01 -2.7708289E-05 -3.2977518E-04 4.1980302E-01 20 8.8507712E-02 9.3225017E-06 6.1905530E-04 4.1710802E-01 21 3.8082901E-02 -3.6481631E-06 -6.6577448E-05 1.3769852E-01 3d 1 1.3869036E+03 7.2030942E-05 2 4.0037789E+02 6.9239510E-04 3 1.5230111E+02 4.1519344E-03 4 6.6674467E+01 1.7425202E-02 5 3.1530251E+01 5.3696632E-02 6 1.5652617E+01 1.2776402E-01 7 8.0119521E+00 2.2482885E-01 8 4.1202557E+00 2.9244568E-01 9 2.0991749E+00 2.9073702E-01 10 1.0557063E+00 2.0843453E-01 11 5.2213344E-01 9.0169470E-02 12 2.5282693E-01 1.8155923E-02 13 1.0387971E-01 1.1713071E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 1.0065330E+08 1.2736269E-07 -4.0532765E-08 1.5674263E-08 -4.0511820E-09 2 2.5879542E+07 9.0477394E-07 -2.8796542E-07 1.1136607E-07 -2.8773634E-08 3 8.4161465E+06 3.3727948E-06 -1.0734194E-06 4.1509477E-07 -1.0729280E-07 4 3.0280951E+06 1.1302502E-05 -3.5977255E-06 1.3914111E-06 -3.5946115E-07 5 1.1862190E+06 3.3401100E-05 -1.0631810E-05 4.1113530E-06 -1.0628174E-06 6 4.9535482E+05 9.2341006E-05 -2.9403717E-05 1.1372583E-05 -2.9376633E-06 7 2.1839277E+05 2.3952199E-04 -7.6286198E-05 2.9501585E-05 -7.6275030E-06 8 1.0028102E+05 5.9906731E-04 -1.9098460E-04 7.3880579E-05 -1.9082153E-05 9 4.7437111E+04 1.4557826E-03 -4.6467442E-04 1.7974685E-04 -4.6479241E-05 10 2.2927861E+04 3.4603633E-03 -1.1078925E-03 4.2881604E-04 -1.1075607E-04 11 1.1280851E+04 8.0029360E-03 -2.5754182E-03 9.9725584E-04 -2.5792622E-04 12 5.6511102E+03 1.7841991E-02 -5.8025537E-03 2.2504276E-03 -5.8136239E-04 13 2.8855331E+03 3.7932787E-02 -1.2571812E-02 4.8863112E-03 -1.2645733E-03 14 1.5013152E+03 7.5726917E-02 -2.6007618E-02 1.0157661E-02 -2.6261986E-03 15 7.9497439E+02 1.3789827E-01 -5.0438383E-02 1.9854886E-02 -5.1487009E-03 16 4.2796336E+02 2.1777008E-01 -8.9159290E-02 3.5640349E-02 -9.2408112E-03 17 2.3391124E+02 2.7347708E-01 -1.3532612E-01 5.5512502E-02 -1.4488074E-02 18 1.2943632E+02 2.3590236E-01 -1.5342353E-01 6.5696248E-02 -1.7169266E-02 19 7.2089813E+01 1.1143540E-01 -6.6389764E-02 2.9667399E-02 -7.9299213E-03 20 3.9595191E+01 1.9418764E-02 1.8707192E-01 -9.9029602E-02 2.6907592E-02 21 2.2230778E+01 7.4086881E-04 4.5528970E-01 -3.1062718E-01 8.6891827E-02 22 1.2550224E+01 3.1914937E-04 3.9388682E-01 -3.7334191E-01 1.1014906E-01 23 7.0176442E+00 -1.0642416E-04 1.2876982E-01 -3.8424668E-02 6.0708822E-03 24 3.7839716E+00 -4.7153874E-06 1.2794585E-02 4.4984098E-01 -1.5627284E-01 25 2.0251141E+00 -3.1885466E-05 1.7368509E-03 5.7279183E-01 -2.7359694E-01 26 1.0611044E+00 4.7531393E-06 2.7425406E-04 2.3666066E-01 -2.2647832E-01 27 4.4821285E-01 -3.4846910E-06 4.7310400E-05 1.5469345E-02 1.5877630E-01 28 2.3351509E-01 2.4561259E-06 -2.9123149E-05 -2.0123153E-03 5.1643456E-01 29 1.1307941E-01 -9.1774948E-07 5.9962476E-06 7.2283909E-04 4.5172511E-01 30 5.3064306E-02 2.7625213E-07 -2.8765654E-06 -9.7646178E-05 9.9976969E-02 2p 3p 4p 1 1.9665563E+06 7.8092657E-08 -3.0132019E-08 5.9045634E-09 2 2.8867973E+05 1.1174082E-06 -4.3185633E-07 8.4244575E-08 3 6.2505781E+04 1.0875992E-05 -4.2002784E-06 8.2299681E-07 4 1.7196029E+04 7.9041266E-05 -3.0572718E-05 5.9681371E-06 5 5.6792816E+03 4.4362220E-04 -1.7164147E-04 3.3621853E-05 6 2.1531523E+03 2.0175056E-03 -7.8325800E-04 1.5300532E-04 7 9.0375398E+02 7.7020850E-03 -3.0046463E-03 5.8900587E-04 8 4.0897872E+02 2.5037980E-02 -9.8867603E-03 1.9349415E-03 9 1.9593055E+02 6.9055286E-02 -2.7854754E-02 5.4810312E-03 10 9.8102784E+01 1.5583387E-01 -6.5145741E-02 1.2825206E-02 11 5.0680879E+01 2.7181974E-01 -1.1867365E-01 2.3586322E-02 12 2.6789969E+01 3.3347596E-01 -1.5334073E-01 3.0477271E-02 13 1.4362249E+01 2.3601335E-01 -7.2244202E-02 1.3451288E-02 14 7.6499595E+00 7.3946116E-02 1.7270766E-01 -4.2369978E-02 15 3.9994343E+00 7.3618326E-03 4.0215944E-01 -9.4712958E-02 16 2.0552618E+00 8.7643173E-04 3.9621139E-01 -1.0852747E-01 17 1.0293777E+00 -1.8107763E-04 1.7057460E-01 -3.4761459E-02 18 4.4692585E-01 -1.9750437E-04 1.7933721E-02 1.8846325E-01 19 2.0105920E-01 -2.7652659E-04 -3.0815031E-04 4.1979240E-01 20 8.8507712E-02 -9.7496282E-05 6.2838087E-04 4.1710482E-01 21 3.8082901E-02 -2.9723100E-04 -4.0985660E-05 1.3768780E-01 3d 1 1.3869036E+03 6.3195064E-05 2 4.0037789E+02 6.6497155E-04 3 1.5230111E+02 4.0821377E-03 4 6.6674467E+01 1.7297321E-02 5 3.1530251E+01 5.3513303E-02 6 1.5652617E+01 1.2756518E-01 7 8.0119521E+00 2.2466665E-01 8 4.1202557E+00 2.9234381E-01 9 2.0991749E+00 2.9068105E-01 10 1.0557063E+00 2.0840775E-01 11 5.2213344E-01 9.0152282E-02 12 2.5282693E-01 1.8146120E-02 13 1.0387971E-01 1.1610347E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 1.0065330E+08 8.9582195E-06 -2.8789761E-06 1.1136915E-06 -2.8808044E-07 2 2.5879542E+07 2.2159920E-05 -7.1295171E-06 2.7584690E-06 -7.1250362E-07 3 8.4161465E+06 4.5852472E-05 -1.4739439E-05 5.7046280E-06 -1.4764548E-06 4 3.0280951E+06 8.8433097E-05 -2.8452446E-05 1.1016939E-05 -2.8433731E-06 5 1.1862190E+06 1.6521130E-04 -5.3036105E-05 2.0546419E-05 -5.3198847E-06 6 4.9535482E+05 3.0430312E-04 -9.7688149E-05 3.7864851E-05 -9.7652885E-06 7 2.1839277E+05 5.6637519E-04 -1.8118905E-04 7.0251774E-05 -1.8192841E-05 8 1.0028102E+05 1.0877461E-03 -3.4814556E-04 1.3501190E-04 -3.4813106E-05 9 4.7437111E+04 2.1796082E-03 -6.9707777E-04 2.7028879E-04 -6.9974337E-05 10 2.2927861E+04 4.5337474E-03 -1.4568591E-03 5.6500274E-04 -1.4578473E-04 11 1.1280851E+04 9.5958332E-03 -3.1026820E-03 1.2035778E-03 -3.1151489E-04 12 5.6511102E+03 2.0146558E-02 -6.5996980E-03 2.5635842E-03 -6.6201892E-04 13 2.8855331E+03 4.1064431E-02 -1.3729054E-02 5.3442736E-03 -1.3835988E-03 14 1.5013152E+03 7.9510575E-02 -2.7586713E-02 1.0789691E-02 -2.7894698E-03 15 7.9497439E+02 1.4160877E-01 -5.2363455E-02 2.0642756E-02 -5.3545947E-03 16 4.2796336E+02 2.2011017E-01 -9.1168358E-02 3.6497093E-02 -9.4639516E-03 17 2.3391124E+02 2.7332480E-01 -1.3688728E-01 5.6236636E-02 -1.4680890E-02 18 1.2943632E+02 2.3389379E-01 -1.5393080E-01 6.5997342E-02 -1.7249652E-02 19 7.2089813E+01 1.0981135E-01 -6.5666519E-02 2.9362366E-02 -7.8516576E-03 20 3.9595191E+01 1.8976188E-02 1.8824540E-01 -9.9786345E-02 2.7118262E-02 21 2.2230778E+01 6.7806256E-04 4.5562843E-01 -3.1132368E-01 8.7102987E-02 22 1.2550224E+01 3.0003275E-04 3.9341123E-01 -3.7340215E-01 1.1018124E-01 23 7.0176442E+00 -1.1196637E-04 1.2849537E-01 -3.8133485E-02 5.9714190E-03 24 3.7839716E+00 -7.8523573E-06 1.2753436E-02 4.4998546E-01 -1.5634490E-01 25 2.0251141E+00 -3.2584572E-05 1.7298732E-03 5.7273797E-01 -2.7362583E-01 26 1.0611044E+00 3.8172323E-06 2.7281304E-04 2.3659885E-01 -2.2646785E-01 27 4.4821285E-01 -3.4710990E-06 4.6748296E-05 1.5463385E-02 1.5879332E-01 28 2.3351509E-01 2.0517776E-06 -2.9040722E-05 -2.0146285E-03 5.1643636E-01 29 1.1307941E-01 -8.1903041E-07 5.8116866E-06 7.2333940E-04 4.5172055E-01 30 5.3064306E-02 1.8509017E-07 -2.9417259E-06 -9.7676125E-05 9.9974852E-02 2p 3p 4p 1 1.9665563E+06 3.7832304E-06 -1.4529755E-06 2.8443007E-07 2 2.8867973E+05 1.3106665E-05 -5.0403175E-06 9.8310770E-07 3 6.2505781E+04 4.3722902E-05 -1.6812023E-05 3.2940081E-06 4 1.7196029E+04 1.5609043E-04 -6.0202788E-05 1.1743872E-05 5 5.6792816E+03 6.0756861E-04 -2.3470267E-04 4.5986274E-05 6 2.1531523E+03 2.3472567E-03 -9.1100734E-04 1.7792260E-04 7 9.0375398E+02 8.3161876E-03 -3.2451259E-03 6.3624186E-04 8 4.0897872E+02 2.6059656E-02 -1.0296548E-02 2.0151862E-03 9 1.9593055E+02 7.0510128E-02 -2.8463474E-02 5.6014268E-03 10 9.8102784E+01 1.5748956E-01 -6.5886408E-02 1.2971886E-02 11 5.0680879E+01 2.7319851E-01 -1.1935128E-01 2.3722900E-02 12 2.6789969E+01 3.3418537E-01 -1.5373881E-01 3.0557623E-02 13 1.4362249E+01 2.3626504E-01 -7.2252087E-02 1.3448680E-02 14 7.6499595E+00 7.4241847E-02 1.7284291E-01 -4.2409981E-02 15 3.9994343E+00 7.7266554E-03 4.0220092E-01 -9.4732198E-02 16 2.0552618E+00 1.1870448E-03 3.9616231E-01 -1.0852908E-01 17 1.0293777E+00 1.4027631E-04 1.7051803E-01 -3.4745721E-02 18 4.4692585E-01 6.6329577E-05 1.7906799E-02 1.8848185E-01 19 2.0105920E-01 -2.7744387E-05 -3.3024201E-04 4.1980579E-01 20 8.8507712E-02 9.3374961E-06 6.1914167E-04 4.1710816E-01 21 3.8082901E-02 -3.6587367E-06 -6.6601938E-05 1.3769820E-01 3d 1 1.3869036E+03 7.3253671E-05 2 4.0037789E+02 6.9804678E-04 3 1.5230111E+02 4.1713464E-03 4 6.6674467E+01 1.7470719E-02 5 3.1530251E+01 5.3770159E-02 6 1.5652617E+01 1.2785500E-01 7 8.0119521E+00 2.2490296E-01 8 4.1202557E+00 2.9248538E-01 9 2.0991749E+00 2.9075154E-01 10 1.0557063E+00 2.0843632E-01 11 5.2213344E-01 9.0168359E-02 12 2.5282693E-01 1.8155501E-02 13 1.0387971E-01 1.1712808E-03 ** As 75 ** Large component functions ------------------------- 1s 2s 3s 4s 1 1.0011551E+08 3.3178997E-06 -1.0618895E-06 4.1500333E-07 -1.1522849E-07 2 2.5841138E+07 8.7325387E-06 -2.7976835E-06 1.0935558E-06 -3.0361567E-07 3 8.5111888E+06 1.9860179E-05 -6.3693651E-06 2.4898464E-06 -6.9138243E-07 4 3.1377314E+06 4.1653651E-05 -1.3379654E-05 5.2317104E-06 -1.4525005E-06 5 1.2776975E+06 8.5099991E-05 -2.7377650E-05 1.0705905E-05 -2.9733050E-06 6 5.5767102E+05 1.7274245E-04 -5.5680265E-05 2.1782877E-05 -6.0472334E-06 7 2.5437490E+05 3.6185662E-04 -1.1684245E-04 4.5709194E-05 -1.2697170E-05 8 1.1832680E+05 7.8321994E-04 -2.5346279E-04 9.9212383E-05 -2.7541740E-05 9 5.5848852E+04 1.7194382E-03 -5.5771815E-04 2.1829783E-04 -6.0649285E-05 10 2.6807604E+04 3.7828334E-03 -1.2314127E-03 4.8238576E-04 -1.3391560E-04 11 1.3103197E+04 8.2706926E-03 -2.7065912E-03 1.0605525E-03 -2.9472455E-04 12 6.5290397E+03 1.7724782E-02 -5.8583389E-03 2.2994818E-03 -6.3847481E-04 13 3.3215539E+03 3.6670378E-02 -1.2334381E-02 4.8499170E-03 -1.3486328E-03 14 1.7252990E+03 7.1942415E-02 -2.5004369E-02 9.8791891E-03 -2.7451564E-03 15 9.1379875E+02 1.3008132E-01 -4.7911962E-02 1.9061264E-02 -5.3106229E-03 16 4.9272730E+02 2.0687061E-01 -8.4529795E-02 3.4126154E-02 -9.5088864E-03 17 2.6972837E+02 2.6781378E-01 -1.3046603E-01 5.3919343E-02 -1.5113765E-02 18 1.4921698E+02 2.4586342E-01 -1.5585377E-01 6.7148450E-02 -1.8863219E-02 19 8.2879495E+01 1.2818265E-01 -8.6132123E-02 3.8747437E-02 -1.1073905E-02 20 4.5346674E+01 2.5669929E-02 1.5226122E-01 -8.0410594E-02 2.3455920E-02 21 2.5395219E+01 9.1701463E-04 4.3965407E-01 -2.9477499E-01 8.8507833E-02 22 1.4304365E+01 4.7620598E-04 4.1941393E-01 -3.9006463E-01 1.2368649E-01 23 7.9882649E+00 -1.7103035E-04 1.5196050E-01 -8.6593578E-02 2.3140202E-02 24 4.3329845E+00 3.2719588E-05 1.6547717E-02 4.1648811E-01 -1.5514195E-01 25 2.3358950E+00 -5.5869873E-05 2.0168783E-03 5.9255539E-01 -3.0164791E-01 26 1.2381599E+00 1.5489285E-05 2.6981141E-04 2.6646756E-01 -2.6299276E-01 27 5.5591972E-01 -8.6281761E-06 6.2381386E-05 2.0907070E-02 1.5275902E-01 28 2.8871180E-01 5.4298611E-06 -4.6393055E-05 -1.7886970E-03 5.3851983E-01 29 1.3991795E-01 -1.8838400E-06 7.5777513E-06 7.9539664E-04 4.5844281E-01 30 6.5655167E-02 4.9911451E-07 -4.2832677E-06 -7.6814659E-05 9.9425114E-02 2p 3p 4p 1 2.3415235E+06 3.5753125E-06 -1.3999007E-06 3.0891574E-07 2 3.4458080E+05 1.2213308E-05 -4.7835260E-06 1.0553032E-06 3 7.4381459E+04 3.9847495E-05 -1.5613396E-05 3.4473300E-06 4 2.0305662E+04 1.4000889E-04 -5.4947212E-05 1.2116309E-05 5 6.6423134E+03 5.3850202E-04 -2.1158727E-04 4.6762734E-05 6 2.4957481E+03 2.0757663E-03 -8.1847538E-04 1.8050552E-04 7 1.0397418E+03 7.4182169E-03 -2.9387543E-03 6.5022568E-04 8 4.6776809E+02 2.3571844E-02 -9.4468665E-03 2.0870879E-03 9 2.2309725E+02 6.4869115E-02 -2.6529308E-02 5.8926069E-03 10 1.1134193E+02 1.4806612E-01 -6.2711223E-02 1.3939444E-02 11 5.7396247E+01 2.6387965E-01 -1.1664860E-01 2.6177960E-02 12 3.0286040E+01 3.3478934E-01 -1.5615005E-01 3.5081633E-02 13 1.6224728E+01 2.4940817E-01 -8.5844428E-02 1.8411147E-02 14 8.6546199E+00 8.4345618E-02 1.5462441E-01 -4.3773118E-02 15 4.5375951E+00 9.5555883E-03 3.9733085E-01 -1.0684585E-01 16 2.3466473E+00 1.2665068E-03 4.0711663E-01 -1.2806192E-01 17 1.1896509E+00 1.3997072E-04 1.7934287E-01 -4.0707089E-02 18 5.3479167E-01 6.5803140E-05 1.9970573E-02 2.1295673E-01 19 2.4523035E-01 -3.1414327E-05 -3.8258425E-05 4.3517959E-01 20 1.0940610E-01 8.3586527E-06 6.8095151E-04 3.9683973E-01 21 4.7386232E-02 -4.1181423E-06 -2.5919694E-05 1.2223110E-01 3d 1 1.6018368E+03 6.5392616E-05 2 4.6041824E+02 6.2921207E-04 3 1.7478864E+02 3.8044611E-03 4 7.6465983E+01 1.6231805E-02 5 3.6210491E+01 5.0894027E-02 6 1.8012529E+01 1.2333600E-01 7 9.2529146E+00 2.2200720E-01 8 4.7863094E+00 2.9449747E-01 9 2.4599306E+00 2.9528115E-01 10 1.2526897E+00 2.0731882E-01 11 6.3012231E-01 8.4506770E-02 12 3.1372774E-01 1.6470955E-02 13 1.3106028E-01 1.2797753E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 1.0011551E+08 1.3956160E-07 -4.4626455E-08 1.7437837E-08 -4.8422448E-09 2 2.5841138E+07 9.8328859E-07 -3.1444149E-07 1.2288592E-07 -3.4113174E-08 3 8.5111888E+06 3.5607939E-06 -1.1386493E-06 4.4491687E-07 -1.2355621E-07 4 3.1377314E+06 1.1404758E-05 -3.6475560E-06 1.4255907E-06 -3.9569594E-07 5 1.2776975E+06 3.1537458E-05 -1.0086362E-05 3.9409762E-06 -1.0946002E-06 6 5.5767102E+05 8.2476256E-05 -2.6387356E-05 1.0314242E-05 -2.8624557E-06 7 2.5437490E+05 2.0919539E-04 -6.6941628E-05 2.6156180E-05 -7.2657474E-06 8 1.1832680E+05 5.2829323E-04 -1.6920292E-04 6.6148396E-05 -1.8357155E-05 9 5.5848852E+04 1.3030394E-03 -4.1781431E-04 1.6329408E-04 -4.5363033E-05 10 2.6807604E+04 3.1289572E-03 -1.0061072E-03 3.9353213E-04 -1.0921624E-04 11 1.3103197E+04 7.2881035E-03 -2.3547126E-03 9.2117356E-04 -2.5594794E-04 12 6.5290397E+03 1.6343853E-02 -5.3325009E-03 2.0897511E-03 -5.8008226E-04 13 3.3215539E+03 3.4903710E-02 -1.1590864E-02 4.5502810E-03 -1.2650662E-03 14 1.7252990E+03 6.9994588E-02 -2.4027727E-02 9.4789980E-03 -2.6333223E-03 15 9.1379875E+02 1.2844745E-01 -4.6754609E-02 1.8574220E-02 -5.1739666E-03 16 4.9272730E+02 2.0629183E-01 -8.3357778E-02 3.3609242E-02 -9.3630155E-03 17 2.6972837E+02 2.6878187E-01 -1.2958261E-01 5.3492880E-02 -1.4991914E-02 18 1.4921698E+02 2.4772454E-01 -1.5559150E-01 6.6979537E-02 -1.8813575E-02 19 8.2879495E+01 1.2942579E-01 -8.6542628E-02 3.8946918E-02 -1.1130871E-02 20 4.5346674E+01 2.5944287E-02 1.5166794E-01 -7.9935072E-02 2.3311502E-02 21 2.5395219E+01 9.2104359E-04 4.3967541E-01 -2.9437829E-01 8.8372799E-02 22 1.4304365E+01 4.8152471E-04 4.1985803E-01 -3.9004681E-01 1.2366957E-01 23 7.9882649E+00 -1.7412628E-04 1.5216702E-01 -8.6747729E-02 2.3201954E-02 24 4.3329845E+00 3.4287895E-05 1.6567987E-02 4.1644184E-01 -1.5509584E-01 25 2.3358950E+00 -5.7095154E-05 2.0192154E-03 5.9262425E-01 -3.0162918E-01 26 1.2381599E+00 1.6185074E-05 2.6939322E-04 2.6651841E-01 -2.6300114E-01 27 5.5591972E-01 -9.0885806E-06 6.2817422E-05 2.0910407E-02 1.5274968E-01 28 2.8871180E-01 5.7892047E-06 -4.6751096E-05 -1.7884611E-03 5.3852348E-01 29 1.3991795E-01 -2.0852306E-06 7.7740120E-06 7.9514470E-04 4.5844740E-01 30 6.5655167E-02 5.7362954E-07 -4.3577118E-06 -7.6685449E-05 9.9426732E-02 2p 3p 4p 1 2.3415235E+06 6.9254379E-08 -2.7121659E-08 5.9982615E-09 2 3.4458080E+05 9.6543357E-07 -3.7874745E-07 8.3386701E-08 3 7.4381459E+04 9.3093457E-06 -3.6492225E-06 8.0705198E-07 4 2.0305662E+04 6.8067605E-05 -2.6725635E-05 5.8881708E-06 5 6.6423134E+03 3.8688175E-04 -1.5192853E-04 3.3590075E-05 6 2.4957481E+03 1.7837884E-03 -7.0282601E-04 1.5495608E-04 7 1.0397418E+03 6.9046802E-03 -2.7327116E-03 6.0462722E-04 8 4.6776809E+02 2.2762398E-02 -9.1140688E-03 2.0132588E-03 9 2.2309725E+02 6.3764190E-02 -2.6054504E-02 5.7867039E-03 10 1.1134193E+02 1.4684126E-01 -6.2147660E-02 1.3812888E-02 11 5.7396247E+01 2.6285200E-01 -1.1613065E-01 2.6060367E-02 12 3.0286040E+01 3.3420758E-01 -1.5583289E-01 3.5009440E-02 13 1.6224728E+01 2.4909434E-01 -8.5785451E-02 1.8402836E-02 14 8.6546199E+00 8.3979723E-02 1.5459148E-01 -4.3753363E-02 15 4.5375951E+00 9.1517899E-03 3.9734588E-01 -1.0683673E-01 16 2.3466473E+00 9.3089337E-04 4.0717661E-01 -1.2806500E-01 17 1.1896509E+00 -2.0288108E-04 1.7939569E-01 -4.0723792E-02 18 5.3479167E-01 -2.0834189E-04 1.9996692E-02 2.1293957E-01 19 2.4523035E-01 -3.1038517E-04 -1.4173665E-05 4.3516616E-01 20 1.0940610E-01 -1.0033901E-04 6.9032226E-04 3.9683610E-01 21 4.7386232E-02 -3.3458139E-04 2.6358831E-06 1.2221691E-01 3d 1 1.6018368E+03 5.6382514E-05 2 4.6041824E+02 6.0085655E-04 3 1.7478864E+02 3.7314460E-03 4 7.6465983E+01 1.6094858E-02 5 3.6210491E+01 5.0693482E-02 6 1.8012529E+01 1.2311281E-01 7 9.2529146E+00 2.2182075E-01 8 4.7863094E+00 2.9437854E-01 9 2.4599306E+00 2.9521655E-01 10 1.2526897E+00 2.0728869E-01 11 6.3012231E-01 8.4486774E-02 12 3.1372774E-01 1.6459540E-02 13 1.3106028E-01 1.2669414E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 1.0011551E+08 9.9793628E-06 -3.2229815E-06 1.2599228E-06 -3.5013633E-07 2 2.5841138E+07 2.4443412E-05 -7.9029168E-06 3.0898222E-06 -8.5755028E-07 3 8.5111888E+06 4.9609293E-05 -1.6025587E-05 6.2678495E-06 -1.7428526E-06 4 3.1377314E+06 9.2549535E-05 -2.9930455E-05 1.1710668E-05 -3.2472274E-06 5 1.2776975E+06 1.6542120E-04 -5.3376910E-05 2.0896740E-05 -5.8141991E-06 6 5.5767102E+05 2.9215414E-04 -9.4328124E-05 3.6945575E-05 -1.0235445E-05 7 2.5437490E+05 5.3327040E-04 -1.7157681E-04 6.7225528E-05 -1.8707138E-05 8 1.1832680E+05 1.0237307E-03 -3.2962460E-04 1.2917746E-04 -3.5791711E-05 9 5.5848852E+04 2.0502792E-03 -6.5946740E-04 2.5840023E-04 -7.1865299E-05 10 2.6807604E+04 4.2413217E-03 -1.3699343E-03 5.3693368E-04 -1.4887860E-04 11 1.3103197E+04 8.9342787E-03 -2.9019994E-03 1.1375007E-03 -3.1627469E-04 12 6.5290397E+03 1.8721358E-02 -6.1557543E-03 2.4163618E-03 -6.7052511E-04 13 3.3215539E+03 3.8142865E-02 -1.2784347E-02 5.0272103E-03 -1.3981507E-03 14 1.7252990E+03 7.3951366E-02 -2.5661149E-02 1.0138735E-02 -2.8165123E-03 15 9.1379875E+02 1.3243545E-01 -4.8766525E-02 1.9404195E-02 -5.4068828E-03 16 4.9272730E+02 2.0901998E-01 -8.5503034E-02 3.4529005E-02 -9.6204841E-03 17 2.6972837E+02 2.6898940E-01 -1.3134871E-01 5.4308975E-02 -1.5224917E-02 18 1.4921698E+02 2.4572948E-01 -1.5631217E-01 6.7384141E-02 -1.8929650E-02 19 8.2879495E+01 1.2752635E-01 -8.5902937E-02 3.8693645E-02 -1.1061980E-02 20 4.5346674E+01 2.5352369E-02 1.5295145E-01 -8.0727135E-02 2.3547123E-02 21 2.5395219E+01 8.3984510E-04 4.4018162E-01 -2.9518970E-01 8.8635262E-02 22 1.4304365E+01 4.5763039E-04 4.1937621E-01 -3.9018412E-01 1.2373227E-01 23 7.9882649E+00 -1.8008958E-04 1.5183109E-01 -8.6435544E-02 2.3089466E-02 24 4.3329845E+00 3.0240289E-05 1.6512309E-02 4.1662790E-01 -1.5518935E-01 25 2.3358950E+00 -5.7720977E-05 2.0108768E-03 5.9257704E-01 -3.0167253E-01 26 1.2381599E+00 1.4953334E-05 2.6762938E-04 2.6644177E-01 -2.6298876E-01 27 5.5591972E-01 -9.0363962E-06 6.2139111E-05 2.0901627E-02 1.5277246E-01 28 2.8871180E-01 5.3007532E-06 -4.6709610E-05 -1.7912411E-03 5.3852602E-01 29 1.3991795E-01 -1.9785518E-06 7.5737739E-06 7.9584860E-04 4.5844116E-01 30 6.5655167E-02 4.7109803E-07 -4.4316053E-06 -7.6846490E-05 9.9424218E-02 2p 3p 4p 1 2.3415235E+06 3.7015578E-06 -1.4427833E-06 3.1875691E-07 2 3.4458080E+05 1.2740245E-05 -4.9717633E-06 1.0944373E-06 3 7.4381459E+04 4.1842218E-05 -1.6329058E-05 3.6109217E-06 4 2.0305662E+04 1.4521115E-04 -5.6835686E-05 1.2512545E-05 5 6.6423134E+03 5.5189402E-04 -2.1635594E-04 4.7846933E-05 6 2.4957481E+03 2.1167856E-03 -8.3368873E-04 1.8376289E-04 7 1.0397418E+03 7.5293806E-03 -2.9807800E-03 6.5962356E-04 8 4.6776809E+02 2.3813970E-02 -9.5412208E-03 2.1076647E-03 9 2.2309725E+02 6.5286732E-02 -2.6698655E-02 5.9305159E-03 10 1.1134193E+02 1.4861660E-01 -6.2949622E-02 1.3992225E-02 11 5.7396247E+01 2.6437880E-01 -1.1688655E-01 2.6232420E-02 12 3.0286040E+01 3.3503077E-01 -1.5629997E-01 3.5116216E-02 13 1.6224728E+01 2.4937769E-01 -8.5818794E-02 1.8405639E-02 14 8.6546199E+00 8.4285987E-02 1.5474311E-01 -4.3804422E-02 15 4.5375951E+00 9.5416905E-03 3.9740343E-01 -1.0686476E-01 16 2.3466473E+00 1.2649600E-03 4.0712581E-01 -1.2806960E-01 17 1.1896509E+00 1.3951239E-04 1.7933169E-01 -4.0702851E-02 18 5.3479167E-01 6.5779981E-05 1.9968008E-02 2.1296354E-01 19 2.4523035E-01 -3.1447421E-05 -3.8818196E-05 4.3518287E-01 20 1.0940610E-01 8.3695392E-06 6.8104467E-04 3.9683973E-01 21 4.7386232E-02 -4.1285769E-06 -2.5949779E-05 1.2223072E-01 3d 1 1.6018368E+03 6.6626774E-05 2 4.6041824E+02 6.3487977E-04 3 1.7478864E+02 3.8242751E-03 4 7.6465983E+01 1.6279695E-02 5 3.6210491E+01 5.0973669E-02 6 1.8012529E+01 1.2343730E-01 7 9.2529146E+00 2.2209320E-01 8 4.7863094E+00 2.9454515E-01 9 2.4599306E+00 2.9529887E-01 10 1.2526897E+00 2.0732052E-01 11 6.3012231E-01 8.4505227E-02 12 3.1372774E-01 1.6470443E-02 13 1.3106028E-01 1.2797478E-03 ** Se 80 ** Large component functions ------------------------- 1s 2s 3s 4s 1 9.9159310E+07 3.6564869E-06 -1.1756893E-06 4.6421699E-07 -1.3634629E-07 2 2.6216977E+07 9.3897353E-06 -3.0223039E-06 1.1935184E-06 -3.5052198E-07 3 8.8917675E+06 2.0723749E-05 -6.6773218E-06 2.6372015E-06 -7.7466356E-07 4 3.3734051E+06 4.2079416E-05 -1.3579811E-05 5.3645600E-06 -1.5754219E-06 5 1.4099932E+06 8.3790377E-05 -2.7082144E-05 1.0700158E-05 -3.1437600E-06 6 6.2666574E+05 1.6721997E-04 -5.4155311E-05 2.1403410E-05 -6.2848946E-06 7 2.8882518E+05 3.4622623E-04 -1.1232852E-04 4.4401595E-05 -1.3048483E-05 8 1.3503465E+05 7.4306190E-04 -2.4163961E-04 9.5552574E-05 -2.8056791E-05 9 6.3719539E+04 1.6297529E-03 -5.3122512E-04 2.1010737E-04 -6.1756100E-05 10 3.0467653E+04 3.5814513E-03 -1.1716086E-03 4.6365020E-04 -1.3614322E-04 11 1.4854683E+04 7.7818572E-03 -2.5586959E-03 1.0131239E-03 -2.9786634E-04 12 7.4020829E+03 1.6585652E-02 -5.5053766E-03 2.1828230E-03 -6.4104010E-04 13 3.7666003E+03 3.4322521E-02 -1.1582069E-02 4.6013481E-03 -1.3537275E-03 14 1.9539499E+03 6.7769937E-02 -2.3587615E-02 9.4103762E-03 -2.7655829E-03 15 1.0314673E+03 1.2419341E-01 -4.5666774E-02 1.8347996E-02 -5.4084153E-03 16 5.5304913E+02 2.0158322E-01 -8.1853298E-02 3.3336012E-02 -9.8234256E-03 17 3.0077245E+02 2.6715697E-01 -1.2853794E-01 5.3592554E-02 -1.5894873E-02 18 1.6560951E+02 2.5225396E-01 -1.5721707E-01 6.8208932E-02 -2.0261755E-02 19 9.1810170E+01 1.3754161E-01 -9.5499972E-02 4.3443243E-02 -1.3148151E-02 20 5.0284931E+01 2.9764057E-02 1.3228342E-01 -7.0517411E-02 2.1835191E-02 21 2.8250462E+01 1.1194214E-03 4.2436713E-01 -2.8244730E-01 8.9605392E-02 22 1.5984584E+01 5.7787178E-04 4.3086378E-01 -3.9769918E-01 1.3377907E-01 23 8.9813209E+00 -2.1099081E-04 1.7146017E-01 -1.1971127E-01 3.6326196E-02 24 4.8216840E+00 5.4619817E-05 2.1017772E-02 3.9966965E-01 -1.5735303E-01 25 2.6097040E+00 -7.2615983E-05 1.6220559E-03 6.0633127E-01 -3.3139536E-01 26 1.3945408E+00 2.4385444E-05 4.7493011E-04 2.7839366E-01 -2.8587514E-01 27 6.5017626E-01 -1.2851923E-05 -3.8467729E-05 2.3533082E-02 1.7215303E-01 28 3.3584938E-01 7.8560536E-06 -5.0098987E-06 -1.1976061E-03 5.5892107E-01 29 1.6381406E-01 -2.6898052E-06 -1.3868453E-05 7.8501838E-04 4.4917262E-01 30 7.7108115E-02 7.0561719E-07 -2.9796376E-07 -4.2289766E-05 9.1262473E-02 2p 3p 4p 1 2.7530949E+06 3.5338621E-06 -1.4036999E-06 3.3849809E-07 2 4.0593696E+05 1.2012031E-05 -4.7727231E-06 1.1506721E-06 3 8.7331606E+04 3.8567181E-05 -1.5330090E-05 3.6986508E-06 4 2.3657465E+04 1.3209512E-04 -5.2589874E-05 1.2674086E-05 5 7.6618443E+03 4.9808952E-04 -1.9854044E-04 4.7947712E-05 6 2.8527397E+03 1.9068770E-03 -7.6273064E-04 1.8384668E-04 7 1.1799434E+03 6.8325519E-03 -2.7452497E-03 6.6375190E-04 8 5.2785769E+02 2.1888605E-02 -8.8935079E-03 2.1475317E-03 9 2.5059104E+02 6.0970134E-02 -2.5260855E-02 6.1315956E-03 10 1.2458706E+02 1.4147221E-01 -6.0674158E-02 1.4744411E-02 11 6.4048265E+01 2.5721505E-01 -1.1512200E-01 2.8241785E-02 12 3.3732584E+01 3.3483957E-01 -1.5829112E-01 3.8922502E-02 13 1.8060893E+01 2.5883480E-01 -9.5757459E-02 2.2672901E-02 14 9.6478123E+00 9.2372088E-02 1.4136920E-01 -4.4623654E-02 15 5.0709848E+00 1.1181240E-02 3.9437508E-01 -1.1725222E-01 16 2.6373341E+00 1.3150913E-03 4.1513367E-01 -1.4509761E-01 17 1.3508857E+00 1.3864577E-04 1.8414822E-01 -4.3795714E-02 18 6.2516705E-01 6.2160543E-05 2.1363120E-02 2.3344140E-01 19 2.9039200E-01 -3.4314321E-05 3.4118919E-04 4.4504207E-01 20 1.3078323E-01 6.4336635E-06 7.2461201E-04 3.8110001E-01 21 5.6918446E-02 -4.4932238E-06 1.9513065E-05 1.1134106E-01 3d 1 1.9290966E+03 5.4101494E-05 2 5.5095720E+02 5.2233157E-04 3 2.0858149E+02 3.1874080E-03 4 9.1160412E+01 1.3940400E-02 5 4.3255460E+01 4.4825273E-02 6 2.1576154E+01 1.1211324E-01 7 1.1136752E+01 2.1003689E-01 8 5.8049557E+00 2.9137151E-01 9 3.0079139E+00 3.0275577E-01 10 1.5355840E+00 2.2354039E-01 11 7.4698096E-01 8.8035720E-02 12 3.8360324E-01 1.3287307E-02 13 1.6186774E-01 1.9917944E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 9.9159310E+07 1.4818672E-07 -4.7602891E-08 1.8793309E-08 -5.5206457E-09 2 2.6216977E+07 1.0240703E-06 -3.2899739E-07 1.2989278E-07 -3.8140634E-08 3 8.8917675E+06 3.5509836E-06 -1.1407419E-06 4.5035445E-07 -1.3230940E-07 4 3.3734051E+06 1.0996598E-05 -3.5333229E-06 1.3950567E-06 -4.0955563E-07 5 1.4099932E+06 2.9500138E-05 -9.4781329E-06 3.7418687E-06 -1.0995637E-06 6 6.2666574E+05 7.6201668E-05 -2.4492856E-05 9.6711007E-06 -2.8386376E-06 7 2.8882518E+05 1.9211697E-04 -6.1757623E-05 2.4382614E-05 -7.1659139E-06 8 1.3503465E+05 4.8502562E-04 -1.5605610E-04 6.1627689E-05 -1.8088487E-05 9 6.3719539E+04 1.2046613E-03 -3.8799606E-04 1.5322369E-04 -4.5032885E-05 10 3.0467653E+04 2.9100995E-03 -9.3982204E-04 3.7132270E-04 -1.0899484E-04 11 1.4854683E+04 6.7723684E-03 -2.1969844E-03 8.6841908E-04 -2.5527872E-04 12 7.4020829E+03 1.5162830E-02 -4.9647321E-03 1.9650924E-03 -5.7691653E-04 13 3.7666003E+03 3.2482805E-02 -1.0813298E-02 4.2886171E-03 -1.2614620E-03 14 1.9539499E+03 6.5699822E-02 -2.2567116E-02 8.9885601E-03 -2.6408949E-03 15 1.0314673E+03 1.2238598E-01 -4.4437895E-02 1.7826797E-02 -5.2537164E-03 16 5.5304913E+02 2.0083236E-01 -8.0581251E-02 3.2771677E-02 -9.6549799E-03 17 3.0077245E+02 2.6806804E-01 -1.2754779E-01 5.3113628E-02 -1.5750131E-02 18 1.6560951E+02 2.5422856E-01 -1.5688229E-01 6.8000557E-02 -2.0197124E-02 19 9.1810170E+01 1.3894752E-01 -9.5904991E-02 4.3635475E-02 -1.3205977E-02 20 5.0284931E+01 3.0102799E-02 1.3163363E-01 -7.0010981E-02 2.1672629E-02 21 2.8250462E+01 1.1259051E-03 4.2433694E-01 -2.8199855E-01 8.9444553E-02 22 1.5984584E+01 5.8480080E-04 4.3133353E-01 -3.9765126E-01 1.3374829E-01 23 8.9813209E+00 -2.1495779E-04 1.7170833E-01 -1.1988158E-01 3.6396841E-02 24 4.8216840E+00 5.6691852E-05 2.1046193E-02 3.9960392E-01 -1.5729306E-01 25 2.6097040E+00 -7.4241249E-05 1.6240250E-03 6.0640763E-01 -3.3137062E-01 26 1.3945408E+00 2.5346858E-05 4.7466536E-04 2.7845258E-01 -2.8588613E-01 27 6.5017626E-01 -1.3471834E-05 -3.8061488E-05 2.3537718E-02 1.7214173E-01 28 3.3584938E-01 8.3146869E-06 -5.3814353E-06 -1.1975199E-03 5.5892597E-01 29 1.6381406E-01 -2.9410776E-06 -1.3655359E-05 7.8489339E-04 4.4917833E-01 30 7.7108115E-02 7.9649353E-07 -3.8299764E-07 -4.2206736E-05 9.1264261E-02 2p 3p 4p 1 2.7530949E+06 6.2467395E-08 -2.4817804E-08 5.9972218E-09 2 4.0593696E+05 8.5117892E-07 -3.3877932E-07 8.1520773E-08 3 8.7331606E+04 8.1323736E-06 -3.2341560E-06 7.8157759E-07 4 2.3657465E+04 5.9830498E-05 -2.3833867E-05 5.7390140E-06 5 7.6618443E+03 3.4451084E-04 -1.3725114E-04 3.3159207E-05 6 2.8527397E+03 1.6090401E-03 -6.4311317E-04 1.5496748E-04 7 1.1799434E+03 6.3044725E-03 -2.5305129E-03 6.1181770E-04 8 5.2785769E+02 2.1047640E-02 -8.5433769E-03 2.0626392E-03 9 2.5059104E+02 5.9806072E-02 -2.4754972E-02 6.0082647E-03 10 1.2458706E+02 1.4015799E-01 -6.0063124E-02 1.4594369E-02 11 6.4048265E+01 2.5608893E-01 -1.1454882E-01 2.8099442E-02 12 3.3732584E+01 3.3418757E-01 -1.5792919E-01 3.8832175E-02 13 1.8060893E+01 2.5849590E-01 -9.5682646E-02 2.2660243E-02 14 9.6478123E+00 9.1986572E-02 1.4133076E-01 -4.4598824E-02 15 5.0709848E+00 1.0749149E-02 3.9438572E-01 -1.1723857E-01 16 2.6373341E+00 9.5564633E-04 4.1519904E-01 -1.4510011E-01 17 1.3508857E+00 -2.2600598E-04 1.8420668E-01 -4.3816724E-02 18 6.2516705E-01 -2.2282937E-04 2.1390426E-02 2.3342099E-01 19 2.9039200E-01 -3.4451767E-04 3.6777566E-04 4.4502566E-01 20 1.3078323E-01 -1.0454212E-04 7.3405309E-04 3.8109604E-01 21 5.6918446E-02 -3.7162420E-04 5.0933974E-05 1.1132322E-01 3d 1 1.9290966E+03 4.5472971E-05 2 5.5095720E+02 4.9464889E-04 3 2.0858149E+02 3.1150241E-03 4 9.1160412E+01 1.3799989E-02 5 4.3255460E+01 4.4612785E-02 6 2.1576154E+01 1.1186629E-01 7 1.1136752E+01 2.0982113E-01 8 5.8049557E+00 2.9122838E-01 9 3.0079139E+00 3.0267755E-01 10 1.5355840E+00 2.2350334E-01 11 7.4698096E-01 8.8011681E-02 12 3.8360324E-01 1.3274669E-02 13 1.6186774E-01 1.9758980E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 9.9159310E+07 1.0918889E-05 -3.5432633E-06 1.3997044E-06 -4.1152822E-07 2 2.6216977E+07 2.6216021E-05 -8.5173847E-06 3.3635259E-06 -9.8722890E-07 3 8.8917675E+06 5.1968123E-05 -1.6867637E-05 6.6681125E-06 -1.9622326E-06 4 3.3734051E+06 9.4710497E-05 -3.0786077E-05 1.2161785E-05 -3.5651015E-06 5 1.4099932E+06 1.6622491E-04 -5.3907303E-05 2.1336540E-05 -6.2849125E-06 6 6.2666574E+05 2.9019534E-04 -9.4234859E-05 3.7255372E-05 -1.0909207E-05 7 2.8882518E+05 5.2453812E-04 -1.6973971E-04 6.7245614E-05 -1.9810643E-05 8 1.3503465E+05 9.9655411E-04 -3.2284230E-04 1.2773526E-04 -3.7415336E-05 9 6.3719539E+04 1.9837089E-03 -6.4172835E-04 2.5422359E-04 -7.4830953E-05 10 3.0467653E+04 4.0726565E-03 -1.3226641E-03 5.2357323E-04 -1.5350814E-04 11 1.4854683E+04 8.4766000E-03 -2.7664333E-03 1.0961313E-03 -3.2251365E-04 12 7.4020829E+03 1.7605240E-02 -5.8126618E-03 2.3045301E-03 -6.7627589E-04 13 3.7666003E+03 3.5822338E-02 -1.2042009E-02 4.7850759E-03 -1.4081290E-03 14 1.9539499E+03 6.9840485E-02 -2.4263832E-02 9.6794958E-03 -2.8436670E-03 15 1.0314673E+03 1.2668260E-01 -4.6563134E-02 1.8711869E-02 -5.5166520E-03 16 5.5304913E+02 2.0394577E-01 -8.2900056E-02 3.3771399E-02 -9.9507709E-03 17 3.0077245E+02 2.6852911E-01 -1.2950733E-01 5.4023302E-02 -1.6025050E-02 18 1.6560951E+02 2.5219669E-01 -1.5774961E-01 6.8479240E-02 -2.0342127E-02 19 9.1810170E+01 1.3684341E-01 -9.5301464E-02 4.3408295E-02 -1.3141981E-02 20 5.0284931E+01 2.9395864E-02 1.3300330E-01 -7.0845506E-02 2.1935506E-02 21 2.8250462E+01 1.0284221E-03 4.2496622E-01 -2.8290081E-01 8.9752098E-02 22 1.5984584E+01 5.5673974E-04 4.3085310E-01 -3.9785958E-01 1.3384253E-01 23 8.9813209E+00 -2.2117861E-04 1.7131625E-01 -1.1954638E-01 3.6270463E-02 24 4.8216840E+00 5.1870636E-05 2.0975083E-02 3.9983024E-01 -1.5740991E-01 25 2.6097040E+00 -7.4646879E-05 1.6135580E-03 6.0636250E-01 -3.3142929E-01 26 1.3945408E+00 2.3819072E-05 4.7275215E-04 2.7836335E-01 -2.8586962E-01 27 6.5017626E-01 -1.3343265E-05 -3.8810193E-05 2.3526483E-02 1.7217057E-01 28 3.3584938E-01 7.6844111E-06 -5.3004850E-06 -1.2004148E-03 5.5892812E-01 29 1.6381406E-01 -2.7973442E-06 -1.3921143E-05 7.8549624E-04 4.4917053E-01 30 7.7108115E-02 6.7329960E-07 -4.4047945E-07 -4.2371265E-05 9.1261440E-02 2p 3p 4p 1 2.7530949E+06 3.6417002E-06 -1.4398458E-06 3.4759485E-07 2 4.0593696E+05 1.2493233E-05 -4.9448997E-06 1.1896299E-06 3 8.7331606E+04 4.0557834E-05 -1.6056060E-05 3.8795643E-06 4 2.3657465E+04 1.3761347E-04 -5.4632826E-05 1.3144943E-05 5 7.6618443E+03 5.1207678E-04 -2.0363117E-04 4.9208661E-05 6 2.8527397E+03 1.9481214E-03 -7.7823901E-04 1.8747751E-04 7 1.1799434E+03 6.9440335E-03 -2.7879851E-03 6.7418971E-04 8 5.2785769E+02 2.2134954E-02 -8.9906923E-03 2.1706953E-03 9 2.5059104E+02 6.1403140E-02 -2.5438483E-02 6.1750289E-03 10 1.2458706E+02 1.4205725E-01 -6.0930125E-02 1.4806382E-02 11 6.4048265E+01 2.5776228E-01 -1.1538497E-01 2.8307521E-02 12 3.3732584E+01 3.3512030E-01 -1.5846398E-01 3.8966198E-02 13 1.8060893E+01 2.5881252E-01 -9.5739793E-02 2.2669030E-02 14 9.6478123E+00 9.2304916E-02 1.4149873E-01 -4.4661122E-02 15 5.0709848E+00 1.1164501E-02 3.9445943E-01 -1.1727654E-01 16 2.6373341E+00 1.3131267E-03 4.1514592E-01 -1.4510810E-01 17 1.3508857E+00 1.3813976E-04 1.8413511E-01 -4.3789842E-02 18 6.2516705E-01 6.2111011E-05 2.1360011E-02 2.3345030E-01 19 2.9039200E-01 -3.4343378E-05 3.4054108E-04 4.4504580E-01 20 1.3078323E-01 6.4396888E-06 7.2470626E-04 3.8109987E-01 21 5.6918446E-02 -4.5030021E-06 1.9477132E-05 1.1134061E-01 3d 1 1.9290966E+03 5.5249247E-05 2 5.5095720E+02 5.2764196E-04 3 2.0858149E+02 3.2062285E-03 4 9.1160412E+01 1.3988219E-02 5 4.3255460E+01 4.4908005E-02 6 2.1576154E+01 1.1222371E-01 7 1.1136752E+01 2.1013720E-01 8 5.8049557E+00 2.9143143E-01 9 3.0079139E+00 3.0277900E-01 10 1.5355840E+00 2.2354341E-01 11 7.4698096E-01 8.8033464E-02 12 3.8360324E-01 1.3286629E-02 13 1.6186774E-01 1.9917953E-03 ** Br 79 ** Large component functions ------------------------- 1s 2s 3s 4s 1 1.0041516E+08 4.0300638E-06 -1.3016639E-06 5.1908230E-07 -1.5957213E-07 2 2.6683516E+07 1.0239818E-05 -3.3109101E-06 1.3205429E-06 -4.0591924E-07 3 9.1612279E+06 2.2119212E-05 -7.1595062E-06 2.8558422E-06 -8.7801959E-07 4 3.5487189E+06 4.3328321E-05 -1.4047028E-05 5.6046272E-06 -1.7226940E-06 5 1.5263923E+06 8.3213642E-05 -2.7019133E-05 1.0781656E-05 -3.3155130E-06 6 6.9365692E+05 1.6406732E-04 -5.3378906E-05 2.1307938E-05 -6.5487712E-06 7 3.2121659E+05 3.4267475E-04 -1.1169952E-04 4.4593577E-05 -1.3715951E-05 8 1.4934913E+05 7.3640964E-04 -2.4062380E-04 9.6107322E-05 -2.9537526E-05 9 7.0198343E+04 1.6008136E-03 -5.2437046E-04 2.0947213E-04 -6.4440080E-05 10 3.3572148E+04 3.4811800E-03 -1.1444368E-03 4.5746522E-04 -1.4060034E-04 11 1.6392455E+04 7.5175411E-03 -2.4839653E-03 9.9337703E-04 -3.0568057E-04 12 8.1711624E+03 1.5996553E-02 -5.3343922E-03 2.1363304E-03 -6.5669456E-04 13 4.1536224E+03 3.3136320E-02 -1.1228238E-02 4.5050624E-03 -1.3871933E-03 14 2.1510030E+03 6.5595923E-02 -2.2901539E-02 9.2274879E-03 -2.8385833E-03 15 1.1336020E+03 1.2067687E-01 -4.4437390E-02 1.8026391E-02 -5.5613043E-03 16 6.0716239E+02 1.9715466E-01 -7.9911922E-02 3.2854146E-02 -1.0134391E-02 17 3.2997916E+02 2.6478897E-01 -1.2654244E-01 5.3222053E-02 -1.6520410E-02 18 1.8148940E+02 2.5616671E-01 -1.5775640E-01 6.9019324E-02 -2.1467625E-02 19 1.0042325E+02 1.4473499E-01 -1.0218141E-01 4.6863428E-02 -1.4832399E-02 20 5.4956308E+01 3.2880718E-02 1.2036782E-01 -6.4746414E-02 2.1002592E-02 21 3.0807026E+01 1.3294449E-03 4.1901563E-01 -2.8004135E-01 9.3140085E-02 22 1.7391737E+01 6.1234409E-04 4.3870780E-01 -4.0534328E-01 1.4302890E-01 23 9.7579856E+00 -2.2965633E-04 1.7897535E-01 -1.3327533E-01 4.3428015E-02 24 5.2575835E+00 6.7414993E-05 2.2468907E-02 3.9354626E-01 -1.6262332E-01 25 2.8683063E+00 -8.3128169E-05 1.6873463E-03 6.1254970E-01 -3.5825627E-01 26 1.5495118E+00 3.0698127E-05 4.5478422E-04 2.8265701E-01 -3.0109365E-01 27 7.4794702E-01 -1.5531698E-05 -4.7925918E-05 2.5652441E-02 1.9103196E-01 28 3.8470540E-01 9.2848716E-06 -1.7426665E-05 -5.5704160E-04 5.7461760E-01 29 1.8885606E-01 -3.0755376E-06 -1.4957741E-05 7.8457063E-04 4.4065349E-01 30 8.9337860E-02 8.1316348E-07 -1.1438763E-06 -1.1638788E-05 8.5776328E-02 2p 3p 4p 1 3.1536694E+06 3.5561707E-06 -1.4320831E-06 3.6989613E-07 2 4.6584298E+05 1.2039205E-05 -4.8495888E-06 1.2523855E-06 3 9.9999180E+04 3.8166260E-05 -1.5380168E-05 3.9742976E-06 4 2.6943107E+04 1.2788646E-04 -5.1617166E-05 1.3326013E-05 5 8.6599605E+03 4.7331370E-04 -1.9127707E-04 4.9472400E-05 6 3.1997314E+03 1.7991282E-03 -7.2959701E-04 1.8840144E-04 7 1.3148600E+03 6.4564169E-03 -2.6297365E-03 6.8097092E-04 8 5.8516637E+02 2.0808712E-02 -8.5688174E-03 2.2168033E-03 9 2.7666970E+02 5.8456418E-02 -2.4534968E-02 6.3787573E-03 10 1.3713201E+02 1.3714240E-01 -5.9568321E-02 1.5513030E-02 11 7.0358707E+01 2.5268068E-01 -1.1454260E-01 3.0106781E-02 12 3.7014740E+01 3.3450684E-01 -1.6025304E-01 4.2273168E-02 13 1.9815980E+01 2.6486335E-01 -1.0241384E-01 2.6083315E-02 14 1.0599489E+01 9.7963226E-02 1.3318833E-01 -4.5789635E-02 15 5.5846938E+00 1.2402269E-02 3.9371614E-01 -1.2688587E-01 16 2.9206897E+00 1.3361187E-03 4.2021516E-01 -1.5995695E-01 17 1.5099621E+00 1.3291850E-04 1.8506269E-01 -4.3641138E-02 18 7.1682232E-01 5.6890023E-05 2.2037959E-02 2.5161275E-01 19 3.3634819E-01 -3.7254802E-05 7.6017636E-04 4.5160447E-01 20 1.5263369E-01 4.1151427E-06 7.5930173E-04 3.6768754E-01 21 6.6724350E-02 -4.9156816E-06 6.3186439E-05 1.0278252E-01 3d 1 2.0716415E+03 5.6157840E-05 2 5.8992661E+02 5.4012105E-04 3 2.2300816E+02 3.3059419E-03 4 9.7375981E+01 1.4468424E-02 5 4.6183629E+01 4.6697972E-02 6 2.3040574E+01 1.1655973E-01 7 1.1897373E+01 2.1745346E-01 8 6.2083631E+00 2.9763970E-01 9 3.2342174E+00 3.0223533E-01 10 1.6791374E+00 2.0471762E-01 11 8.7026678E-01 7.6224950E-02 12 4.5992947E-01 1.5309596E-02 13 1.9525117E-01 1.5638623E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 1.0041516E+08 1.5759858E-07 -5.0854336E-08 2.0276843E-08 -6.2342166E-09 2 2.6683516E+07 1.0816560E-06 -3.4905734E-07 1.3918880E-07 -4.2776838E-08 3 9.1612279E+06 3.6506911E-06 -1.1780603E-06 4.6971284E-07 -1.4443398E-07 4 3.5487189E+06 1.0898997E-05 -3.5176902E-06 1.4027815E-06 -4.3102257E-07 5 1.5263923E+06 2.7990182E-05 -9.0335693E-06 3.6017469E-06 -1.1077981E-06 6 6.9365692E+05 7.1578092E-05 -2.3109741E-05 9.2163984E-06 -2.8313137E-06 7 3.2121659E+05 1.8312637E-04 -5.9133074E-05 2.3578105E-05 -7.2525134E-06 8 1.4934913E+05 4.6720854E-04 -1.5099208E-04 6.0224742E-05 -1.8501979E-05 9 7.0198343E+04 1.1585562E-03 -3.7481654E-04 1.4948799E-04 -4.5982615E-05 10 3.3572148E+04 2.7852916E-03 -9.0343051E-04 3.6051553E-04 -1.1076216E-04 11 1.6392455E+04 6.4702099E-03 -2.1078728E-03 8.4144297E-04 -2.5887832E-04 12 8.1711624E+03 1.4513391E-02 -4.7704715E-03 1.9070170E-03 -5.8600564E-04 13 4.1536224E+03 3.1204780E-02 -1.0422721E-02 4.1742537E-03 -1.2850362E-03 14 2.1510030E+03 6.3400105E-02 -2.1826788E-02 8.7791089E-03 -2.6998450E-03 15 1.1336020E+03 1.1872301E-01 -4.3135107E-02 1.7469191E-02 -5.3881853E-03 16 6.0716239E+02 1.9627560E-01 -7.8551305E-02 3.2245821E-02 -9.9443046E-03 17 3.2997916E+02 2.6566073E-01 -1.2546020E-01 5.2696043E-02 -1.6354012E-02 18 1.8148940E+02 2.5824889E-01 -1.5735758E-01 6.8774916E-02 -2.1388323E-02 19 1.0042325E+02 1.4629538E-01 -1.0258703E-01 4.7052690E-02 -1.4891826E-02 20 5.4956308E+01 3.3278182E-02 1.1966170E-01 -6.4202592E-02 2.0819901E-02 21 3.0807026E+01 1.3391247E-03 4.1895141E-01 -2.7954016E-01 9.2951911E-02 22 1.7391737E+01 6.2001110E-04 4.3921100E-01 -4.0527898E-01 1.4298861E-01 23 9.7579856E+00 -2.3407795E-04 1.7925120E-01 -1.3346143E-01 4.3508189E-02 24 5.2575835E+00 6.9795962E-05 2.2502267E-02 3.9346677E-01 -1.6255033E-01 25 2.8683063E+00 -8.5011795E-05 1.6891509E-03 6.1263369E-01 -3.5822521E-01 26 1.5495118E+00 3.1841242E-05 4.5472235E-04 2.8272391E-01 -3.0110826E-01 27 7.4794702E-01 -1.6246051E-05 -4.7689473E-05 2.5657956E-02 1.9101910E-01 28 3.8470540E-01 9.7864846E-06 -1.7674078E-05 -5.5674873E-04 5.7462355E-01 29 1.8885606E-01 -3.3441879E-06 -1.4827032E-05 7.8438361E-04 4.4066051E-01 30 8.9337860E-02 9.0839744E-07 -1.1974220E-06 -1.1530349E-05 8.5778244E-02 2p 3p 4p 1 3.1536694E+06 5.8464253E-08 -2.3548464E-08 6.0935837E-09 2 4.6584298E+05 7.8045890E-07 -3.1494492E-07 8.1196018E-08 3 9.9999180E+04 7.3783723E-06 -2.9750121E-06 7.6993270E-07 4 2.6943107E+04 5.4383359E-05 -2.1965861E-05 5.6664574E-06 5 8.6599605E+03 3.1603870E-04 -1.2765529E-04 3.3029512E-05 6 3.1997314E+03 1.4921675E-03 -6.0465238E-04 1.5608997E-04 7 1.3148600E+03 5.9084513E-03 -2.4039732E-03 6.2248486E-04 8 5.8516637E+02 1.9929203E-02 -8.1979909E-03 2.1204847E-03 9 2.7666970E+02 5.7227111E-02 -2.3994376E-02 6.2375573E-03 10 1.3713201E+02 1.3573726E-01 -5.8907523E-02 1.5339113E-02 11 7.0358707E+01 2.5145963E-01 -1.1391406E-01 2.9939419E-02 12 3.7014740E+01 3.3378946E-01 -1.5984850E-01 4.2164734E-02 13 1.9815980E+01 2.6449890E-01 -1.0232534E-01 2.6066655E-02 14 1.0599489E+01 9.7556573E-02 1.3314409E-01 -4.5759338E-02 15 5.5846938E+00 1.1941718E-02 3.9372276E-01 -1.2686710E-01 16 2.9206897E+00 9.5329775E-04 4.2028656E-01 -1.5995894E-01 17 1.5099621E+00 -2.5397917E-04 1.8512660E-01 -4.3666924E-02 18 7.1682232E-01 -2.3857060E-04 2.2066316E-02 2.5158926E-01 19 3.3634819E-01 -3.7966073E-04 7.8929751E-04 4.5158490E-01 20 1.5263369E-01 -1.0881687E-04 7.6877141E-04 3.6768331E-01 21 6.6724350E-02 -4.0912939E-04 9.7428614E-05 1.0276082E-01 3d 1 2.0716415E+03 4.6696564E-05 2 5.8992661E+02 5.0957736E-04 3 2.2300816E+02 3.2258830E-03 4 9.7375981E+01 1.4312566E-02 5 4.6183629E+01 4.6461491E-02 6 2.3040574E+01 1.1628548E-01 7 1.1897373E+01 2.1721536E-01 8 6.2083631E+00 2.9748393E-01 9 3.2342174E+00 3.0215251E-01 10 1.6791374E+00 2.0468078E-01 11 8.7026678E-01 7.6199093E-02 12 4.5992947E-01 1.5294919E-02 13 1.9525117E-01 1.5448998E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 1.0041516E+08 1.1946747E-05 -3.8947167E-06 1.5539098E-06 -4.7817485E-07 2 2.6683516E+07 2.8418913E-05 -9.2756700E-06 3.6995468E-06 -1.1364975E-06 3 9.1612279E+06 5.5400687E-05 -1.8067030E-05 7.2136970E-06 -2.2220097E-06 4 3.5487189E+06 9.8426279E-05 -3.2152997E-05 1.2827803E-05 -3.9349758E-06 5 1.5263923E+06 1.6838715E-04 -5.4890671E-05 2.1943931E-05 -6.7675589E-06 6 6.9365692E+05 2.9176343E-04 -9.5261783E-05 3.8034187E-05 -1.1654852E-05 7 3.2121659E+05 5.3179513E-04 -1.7308038E-04 6.9250990E-05 -2.1354499E-05 8 1.4934913E+05 1.0093473E-03 -3.2885765E-04 1.3142065E-04 -4.0294271E-05 9 7.0198343E+04 1.9818221E-03 -6.4478200E-04 2.5799981E-04 -7.9487275E-05 10 3.3572148E+04 4.0050516E-03 -1.3076105E-03 5.2284660E-04 -1.6044770E-04 11 1.6392455E+04 8.2505897E-03 -2.7061728E-03 1.0830444E-03 -3.3353553E-04 12 8.1711624E+03 1.7063275E-02 -5.6592169E-03 2.2663085E-03 -6.9610534E-04 13 4.1536224E+03 3.4698940E-02 -1.1711164E-02 4.6999295E-03 -1.4475772E-03 14 2.1510030E+03 6.7757932E-02 -2.3609994E-02 9.5123173E-03 -2.9250844E-03 15 1.1336020E+03 1.2329537E-01 -4.5379827E-02 1.8412648E-02 -5.6815587E-03 16 6.0716239E+02 1.9967874E-01 -8.1018856E-02 3.3318580E-02 -1.0276581E-02 17 3.2997916E+02 2.6632264E-01 -1.2758686E-01 5.3688736E-02 -1.6667943E-02 18 1.8148940E+02 2.5618657E-01 -1.5835954E-01 6.9325032E-02 -2.1562863E-02 19 1.0042325E+02 1.4399857E-01 -1.0200996E-01 4.6844684E-02 -1.4831391E-02 20 5.4956308E+01 3.2464711E-02 1.2112868E-01 -6.5092225E-02 2.1112958E-02 21 3.0807026E+01 1.2264867E-03 4.1967972E-01 -2.8053905E-01 9.3308855E-02 22 1.7391737E+01 5.8862149E-04 4.3871268E-01 -4.0553061E-01 1.4310576E-01 23 9.7579856E+00 -2.4080233E-04 1.7881826E-01 -1.3310076E-01 4.3366870E-02 24 5.2575835E+00 6.4304625E-05 2.2420757E-02 3.9372523E-01 -1.6268963E-01 25 2.8683063E+00 -8.5371072E-05 1.6778899E-03 6.1258746E-01 -3.5829938E-01 26 1.5495118E+00 3.0049501E-05 4.5235602E-04 2.8262253E-01 -3.0108611E-01 27 7.4794702E-01 -1.6084315E-05 -4.8317255E-05 2.5644584E-02 1.9105395E-01 28 3.8470540E-01 9.0861676E-06 -1.7751175E-05 -5.5996822E-04 5.7462543E-01 29 1.8885606E-01 -3.1937716E-06 -1.5030193E-05 7.8497522E-04 4.4065098E-01 30 8.9337860E-02 7.7613790E-07 -1.2849920E-06 -1.1755734E-05 8.5775147E-02 2p 3p 4p 1 3.1536694E+06 3.6493709E-06 -1.4626263E-06 3.7814143E-07 2 4.6584298E+05 1.2486207E-05 -5.0095969E-06 1.2910914E-06 3 9.9999180E+04 4.0174053E-05 -1.6122672E-05 4.1717629E-06 4 2.6943107E+04 1.3375434E-04 -5.3829346E-05 1.3875179E-05 5 8.6599605E+03 4.8814601E-04 -1.9678390E-04 5.0927392E-05 6 3.1997314E+03 1.8415294E-03 -7.4577193E-04 1.9246564E-04 7 1.3148600E+03 6.5703160E-03 -2.6739943E-03 6.9253434E-04 8 5.8516637E+02 2.1062642E-02 -8.6702650E-03 2.2427217E-03 9 2.7666970E+02 5.8908487E-02 -2.4722639E-02 6.4278734E-03 10 1.3713201E+02 1.3776344E-01 -5.9843101E-02 1.5584363E-02 11 7.0358707E+01 2.5327406E-01 -1.1483068E-01 3.0183875E-02 12 3.7014740E+01 3.3482291E-01 -1.6044769E-01 4.2326063E-02 13 1.9815980E+01 2.6484771E-01 -1.0240204E-01 2.6080810E-02 14 1.0599489E+01 9.7889191E-02 1.3332907E-01 -4.5833324E-02 15 5.5846938E+00 1.2382861E-02 3.9381200E-01 -1.2691596E-01 16 2.9206897E+00 1.3337561E-03 4.2023000E-01 -1.5997033E-01 17 1.5099621E+00 1.3236305E-04 1.8504752E-01 -4.3633237E-02 18 7.1682232E-01 5.6816365E-05 2.2034358E-02 2.5162379E-01 19 3.3634819E-01 -3.7281713E-05 7.5944964E-04 4.5160861E-01 20 1.5263369E-01 4.1169284E-06 7.5939003E-04 3.6768726E-01 21 6.6724350E-02 -4.9246254E-06 6.3145011E-05 1.0278200E-01 3d 1 2.0716415E+03 5.7451625E-05 2 5.8992661E+02 5.4594016E-04 3 2.2300816E+02 3.3268021E-03 4 9.7375981E+01 1.4521241E-02 5 4.6183629E+01 4.6790305E-02 6 2.3040574E+01 1.1668242E-01 7 1.1897373E+01 2.1756461E-01 8 6.2083631E+00 2.9770484E-01 9 3.2342174E+00 3.0226012E-01 10 1.6791374E+00 2.0471892E-01 11 8.7026678E-01 7.6222443E-02 12 4.5992947E-01 1.5308875E-02 13 1.9525117E-01 1.5638389E-03 ** Kr 84 ** Large component functions ------------------------- 1s 2s 3s 4s 1 9.8072263E+07 4.5254030E-06 -1.4681264E-06 5.9106277E-07 -1.8872386E-07 2 2.6396979E+07 1.1264139E-05 -3.6584046E-06 1.4731416E-06 -4.7032131E-07 3 9.3061246E+06 2.3431902E-05 -7.6182980E-06 3.0678755E-06 -9.7968950E-07 4 3.7415955E+06 4.3513367E-05 -1.4170352E-05 5.7082385E-06 -1.8222940E-06 5 1.6760181E+06 8.0939641E-05 -2.6396987E-05 1.0633783E-05 -3.3965288E-06 6 7.7712769E+05 1.6004759E-04 -5.2303481E-05 2.1079613E-05 -6.7290980E-06 7 3.6091777E+05 3.3465367E-04 -1.0957873E-04 4.4165116E-05 -1.4108675E-05 8 1.6752132E+05 7.1564668E-04 -2.3492414E-04 9.4735477E-05 -3.0243623E-05 9 7.8471620E+04 1.5528584E-03 -5.1107118E-04 2.0611910E-04 -6.5854638E-05 10 3.7328272E+04 3.3817258E-03 -1.1170757E-03 4.5084424E-04 -1.4393869E-04 11 1.8114791E+04 7.3143316E-03 -2.4283674E-03 9.8047740E-04 -3.1334190E-04 12 8.9846848E+03 1.5557196E-02 -5.2118445E-03 2.1074232E-03 -6.7295122E-04 13 4.5533655E+03 3.2184058E-02 -1.0951395E-02 4.4359813E-03 -1.4185555E-03 14 2.3543443E+03 6.3706589E-02 -2.2316743E-02 9.0778586E-03 -2.9010329E-03 15 1.2395489E+03 1.1753174E-01 -4.3356440E-02 1.7751812E-02 -5.6874675E-03 16 6.6324245E+02 1.9330474E-01 -7.8278113E-02 3.2477506E-02 -1.0408233E-02 17 3.6003570E+02 2.6272996E-01 -1.2488878E-01 5.2976759E-02 -1.7076121E-02 18 1.9776529E+02 2.5924999E-01 -1.5810938E-01 6.9745712E-02 -2.2546636E-02 19 1.0926362E+02 1.5102662E-01 -1.0755033E-01 4.9721594E-02 -1.6324561E-02 20 5.9693504E+01 3.5833957E-02 1.1005480E-01 -5.9811424E-02 2.0152065E-02 21 3.3496348E+01 1.4494635E-03 4.1072660E-01 -2.7564249E-01 9.5392534E-02 22 1.8957398E+01 7.0480485E-04 4.4315088E-01 -4.0908773E-01 1.5013573E-01 23 1.0681326E+01 -2.8003458E-04 1.8924774E-01 -1.5284044E-01 5.3226418E-02 24 5.7951132E+00 9.9379647E-05 2.5443616E-02 3.7418503E-01 -1.6071227E-01 25 3.1923424E+00 -1.0604394E-04 1.7283618E-03 6.1967711E-01 -3.7815616E-01 26 1.7426266E+00 4.3164401E-05 5.0972989E-04 2.9810333E-01 -3.2309523E-01 27 8.6814033E-01 -2.1287016E-05 -7.9391054E-05 3.0381604E-02 1.8835463E-01 28 4.4619414E-01 1.2150925E-05 -2.0555618E-05 2.0327017E-05 5.8488777E-01 29 2.1947348E-01 -3.9108406E-06 -2.0916992E-05 8.4189595E-04 4.4731816E-01 30 1.0376497E-01 1.0258544E-06 -1.1919712E-06 1.6438719E-05 8.6903654E-02 2p 3p 4p 1 3.6793917E+06 3.5103801E-06 -1.4327367E-06 3.8869991E-07 2 5.4489331E+05 1.1855362E-05 -4.8399787E-06 1.3128878E-06 3 1.1663988E+05 3.7130538E-05 -1.5164493E-05 4.1156633E-06 4 3.1218822E+04 1.2159565E-04 -4.9738773E-05 1.3489235E-05 5 9.9498012E+03 4.4009018E-04 -1.8024985E-04 4.8963648E-05 6 3.6461447E+03 1.6563030E-03 -6.8072613E-04 1.8466284E-04 7 1.4875897E+03 5.9499777E-03 -2.4556554E-03 6.6786945E-04 8 6.5816290E+02 1.9314563E-02 -8.0562394E-03 2.1895598E-03 9 3.0967950E+02 5.4879412E-02 -2.3313918E-02 6.3662363E-03 10 1.5285706E+02 1.3085307E-01 -5.7495811E-02 1.5733537E-02 11 7.8156882E+01 2.4609152E-01 -1.1283097E-01 3.1156781E-02 12 4.0992255E+01 3.3426119E-01 -1.6209536E-01 4.4978273E-02 13 2.1896504E+01 2.7380168E-01 -1.1151943E-01 3.0039349E-02 14 1.1702077E+01 1.0579894E-01 1.2188565E-01 -4.4990000E-02 15 6.1653613E+00 1.4052963E-02 3.9284958E-01 -1.3459306E-01 16 3.2329589E+00 1.3671732E-03 4.2762490E-01 -1.7349615E-01 17 1.6810932E+00 1.2925680E-04 1.8731270E-01 -4.3289133E-02 18 8.1348522E-01 5.8538036E-05 2.2385420E-02 2.6651408E-01 19 3.8470806E-01 -2.9866701E-05 4.8285499E-04 4.5602589E-01 20 1.7563398E-01 1.0578464E-05 2.8613847E-04 3.5716431E-01 21 7.7029230E-02 -3.0686312E-06 -3.8352317E-05 9.6552162E-02 3d 1 2.3303045E+03 5.2721861E-05 2 6.6036801E+02 5.0645778E-04 3 2.4906008E+02 3.1152309E-03 4 1.0861771E+02 1.3777185E-02 5 5.1526582E+01 4.5035388E-02 6 2.5728798E+01 1.1385365E-01 7 1.3308409E+01 2.1562414E-01 8 6.9660975E+00 2.9906461E-01 9 3.6468099E+00 3.0521717E-01 10 1.9063578E+00 2.0348967E-01 11 9.9954695E-01 7.2874496E-02 12 5.4212722E-01 1.5052369E-02 13 2.3094343E-01 1.6734352E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 9.8072263E+07 1.7317261E-07 -5.6125115E-08 2.2592215E-08 -7.2143275E-09 2 2.6396979E+07 1.1690436E-06 -3.7891640E-07 1.5254297E-07 -4.8694101E-08 3 9.3061246E+06 3.7399010E-06 -1.2121409E-06 4.8791039E-07 -1.5582497E-07 4 3.7415955E+06 1.0541727E-05 -3.4173927E-06 1.3758838E-06 -4.3910000E-07 5 1.6760181E+06 2.5842959E-05 -8.3770429E-06 3.3717432E-06 -1.0771154E-06 6 7.7712769E+05 6.6549013E-05 -2.1580571E-05 8.6892969E-06 -2.7727398E-06 7 3.6091777E+05 1.7154320E-04 -5.5634703E-05 2.2394474E-05 -7.1539595E-06 8 1.6752132E+05 4.3952639E-04 -1.4266487E-04 5.7449416E-05 -1.8333480E-05 9 7.8471620E+04 1.0966466E-03 -3.5631593E-04 1.4346318E-04 -4.5829468E-05 10 3.7328272E+04 2.6590148E-03 -8.6612370E-04 3.4893968E-04 -1.1136328E-04 11 1.8114791E+04 6.2207295E-03 -2.0348985E-03 8.2003456E-04 -2.6200694E-04 12 8.9846848E+03 1.4004046E-02 -4.6208110E-03 1.8648354E-03 -5.9527657E-04 13 4.5533655E+03 3.0155029E-02 -1.0106247E-02 4.0857008E-03 -1.3061981E-03 14 2.3543443E+03 6.1384306E-02 -2.1186362E-02 8.6020042E-03 -2.7480845E-03 15 1.2395489E+03 1.1543119E-01 -4.1979389E-02 1.7157568E-02 -5.4956841E-03 16 6.6324245E+02 1.9229697E-01 -7.6825931E-02 3.1823212E-02 -1.0195829E-02 17 3.6003570E+02 2.6356433E-01 -1.2371269E-01 5.2402080E-02 -1.6887289E-02 18 1.9776529E+02 2.6143856E-01 -1.5764611E-01 6.9464434E-02 -2.2451854E-02 19 1.0926362E+02 1.5274195E-01 -1.0795769E-01 4.9908805E-02 -1.6385466E-02 20 5.9693504E+01 3.6293448E-02 1.0929243E-01 -5.9229051E-02 1.9948849E-02 21 3.3496348E+01 1.4613215E-03 4.1062764E-01 -2.7509045E-01 9.5177079E-02 22 1.8957398E+01 7.1427551E-04 4.4368011E-01 -4.0900091E-01 1.5008306E-01 23 1.0681326E+01 -2.8559011E-04 1.8955851E-01 -1.5304128E-01 5.3314937E-02 24 5.7951132E+00 1.0251317E-04 2.5484000E-02 3.7408637E-01 -1.6062450E-01 25 3.1923424E+00 -1.0849264E-04 1.7307761E-03 6.1976625E-01 -3.7811669E-01 26 1.7426266E+00 4.4675237E-05 5.0936745E-04 2.9818149E-01 -3.2311318E-01 27 8.6814033E-01 -2.2202935E-05 -7.8924908E-05 3.0388695E-02 1.8833959E-01 28 4.4619414E-01 1.2755529E-05 -2.0992459E-05 2.0924998E-05 5.8489444E-01 29 2.1947348E-01 -4.2230982E-06 -2.0685196E-05 8.4160478E-04 4.4732677E-01 30 1.0376497E-01 1.1340000E-06 -1.2844505E-06 1.6591532E-05 8.6905822E-02 2p 3p 4p 1 3.6793917E+06 5.3154269E-08 -2.1698629E-08 5.8965620E-09 2 5.4489331E+05 6.9436214E-07 -2.8400330E-07 7.6922219E-08 3 1.1663988E+05 6.4948644E-06 -2.6542485E-06 7.2141829E-07 4 3.1218822E+04 4.7990853E-05 -1.9647870E-05 5.3245958E-06 5 9.9498012E+03 2.8152466E-04 -1.1525386E-04 3.1319752E-05 6 3.6461447E+03 1.3446887E-03 -5.5223482E-04 1.4976015E-04 7 1.4875897E+03 5.3892100E-03 -2.2217140E-03 6.0421212E-04 8 6.5816290E+02 1.8405562E-02 -7.6684694E-03 2.0837593E-03 9 3.0967950E+02 5.3591888E-02 -2.2741823E-02 6.2092629E-03 10 1.5285706E+02 1.2935456E-01 -5.6784452E-02 1.5536787E-02 11 7.8156882E+01 2.4476107E-01 -1.1214012E-01 3.0963410E-02 12 4.0992255E+01 3.3346103E-01 -1.6163745E-01 4.4848972E-02 13 2.1896504E+01 2.7340627E-01 -1.1141037E-01 3.0016463E-02 14 1.1702077E+01 1.0537070E-01 1.2183528E-01 -4.4953997E-02 15 6.1653613E+00 1.3561173E-02 3.9285066E-01 -1.3456802E-01 16 3.2329589E+00 9.5810556E-04 4.2770272E-01 -1.7349724E-01 17 1.6810932E+00 -2.8249719E-04 1.8738279E-01 -4.3320033E-02 18 8.1348522E-01 -2.4926813E-04 2.2415003E-02 2.6648754E-01 19 3.8470806E-01 -4.0489360E-04 5.1453790E-04 4.5600305E-01 20 1.7563398E-01 -1.0522505E-04 2.9569689E-04 3.5715984E-01 21 7.7029230E-02 -4.4494499E-04 -1.2790516E-06 9.6526468E-02 3d 1 2.3303045E+03 4.3012533E-05 2 6.6036801E+02 4.7473546E-04 3 2.4906008E+02 3.0314660E-03 4 1.0861771E+02 1.3611563E-02 5 5.1526582E+01 4.4780188E-02 6 2.5728798E+01 1.1355251E-01 7 1.3308409E+01 2.1535841E-01 8 6.9660975E+00 2.9888894E-01 9 3.6468099E+00 3.0512471E-01 10 1.9063578E+00 2.0344941E-01 11 9.9954695E-01 7.2845533E-02 12 5.4212722E-01 1.5036025E-02 13 2.3094343E-01 1.6510348E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 9.8072263E+07 1.3261577E-05 -4.3428783E-06 1.7493702E-06 -5.5910457E-07 2 2.6396979E+07 3.0985620E-05 -1.0159816E-05 4.0910579E-06 -1.3053842E-06 3 9.3061246E+06 5.8640852E-05 -1.9210998E-05 7.7447204E-06 -2.4779538E-06 4 3.7415955E+06 1.0028668E-04 -3.2923821E-05 1.3259683E-05 -4.2239212E-06 5 1.6760181E+06 1.6759003E-04 -5.4892017E-05 2.2157235E-05 -7.0989548E-06 6 7.7712769E+05 2.9143324E-04 -9.5649303E-05 3.8548866E-05 -1.2270160E-05 7 3.6091777E+05 5.3215796E-04 -1.7411946E-04 7.0330873E-05 -2.2522032E-05 8 1.6752132E+05 1.0037686E-03 -3.2884463E-04 1.3267249E-04 -4.2262518E-05 9 7.8471620E+04 1.9592909E-03 -6.4096785E-04 2.5894151E-04 -8.2843877E-05 10 3.7328272E+04 3.9446862E-03 -1.2947384E-03 5.2271660E-04 -1.6665073E-04 11 1.8114791E+04 8.0997273E-03 -2.6699478E-03 1.0788817E-03 -3.4503440E-04 12 8.9846848E+03 1.6684380E-02 -5.5590128E-03 2.2477378E-03 -7.1723716E-04 13 4.5533655E+03 3.3814391E-02 -1.1459169E-02 4.6429020E-03 -1.4850614E-03 14 2.3543443E+03 6.5956354E-02 -2.3056761E-02 9.3782283E-03 -2.9958558E-03 15 1.2395489E+03 1.2027772E-01 -4.4344646E-02 1.8160611E-02 -5.8195689E-03 16 6.6324245E+02 1.9599652E-01 -7.9449186E-02 3.2973180E-02 -1.0566014E-02 17 3.6003570E+02 2.6442712E-01 -1.2601032E-01 5.3481199E-02 -1.7241555E-02 18 1.9776529E+02 2.5934614E-01 -1.5878259E-01 7.0086771E-02 -2.2657243E-02 19 1.0926362E+02 1.5025551E-01 -1.0740218E-01 4.9717771E-02 -1.6328638E-02 20 5.9693504E+01 3.5370253E-02 1.1085417E-01 -6.0174567E-02 2.0272066E-02 21 3.3496348E+01 1.3323604E-03 4.1145431E-01 -2.7618273E-01 9.5583085E-02 22 1.8957398E+01 6.7876250E-04 4.4317584E-01 -4.0930531E-01 1.5022753E-01 23 1.0681326E+01 -2.9242754E-04 1.8907845E-01 -1.5266201E-01 5.3162412E-02 24 5.7951132E+00 9.6027582E-05 2.5387475E-02 3.7438524E-01 -1.6078889E-01 25 3.1923424E+00 -1.0856419E-04 1.7175750E-03 6.1972625E-01 -3.7821045E-01 26 1.7426266E+00 4.2463535E-05 5.0690660E-04 2.9806443E-01 -3.2308691E-01 27 8.6814033E-01 -2.1923977E-05 -7.9840193E-05 3.0371679E-02 1.8838162E-01 28 4.4619414E-01 1.1925271E-05 -2.0936526E-05 1.7272941E-05 5.8489702E-01 29 2.1947348E-01 -4.0439009E-06 -2.1015647E-05 8.4218773E-04 4.4731528E-01 30 1.0376497E-01 9.8388183E-07 -1.3309729E-06 1.6284234E-05 8.6902259E-02 2p 3p 4p 1 3.6793917E+06 3.5851213E-06 -1.4561396E-06 3.9538333E-07 2 5.4489331E+05 1.2251524E-05 -4.9807138E-06 1.3483924E-06 3 1.1663988E+05 3.9092421E-05 -1.5899694E-05 4.3206555E-06 4 3.1218822E+04 1.2767643E-04 -5.2068524E-05 1.4098744E-05 5 9.9498012E+03 4.5546919E-04 -1.8607420E-04 5.0576122E-05 6 3.6461447E+03 1.6989781E-03 -6.9722510E-04 1.8902102E-04 7 1.4875897E+03 6.0639431E-03 -2.5005344E-03 6.8017739E-04 8 6.5816290E+02 1.9571568E-02 -8.1601087E-03 2.2174399E-03 9 3.0967950E+02 5.5345052E-02 -2.3509321E-02 6.4199197E-03 10 1.5285706E+02 1.3150819E-01 -5.7788367E-02 1.5813365E-02 11 7.8156882E+01 2.4673717E-01 -1.1314677E-01 3.1245480E-02 12 4.0992255E+01 3.3462335E-01 -1.6231716E-01 4.5041749E-02 13 2.1896504E+01 2.7379811E-01 -1.1151857E-01 3.0039991E-02 14 1.1702077E+01 1.0571681E-01 1.2203816E-01 -4.5039807E-02 15 6.1653613E+00 1.4030202E-02 3.9295914E-01 -1.3462974E-01 16 3.2329589E+00 1.3642641E-03 4.2764313E-01 -1.7351285E-01 17 1.6810932E+00 1.2867954E-04 1.8729520E-01 -4.3278927E-02 18 8.1348522E-01 5.8420466E-05 2.2381286E-02 2.6652735E-01 19 3.8470806E-01 -2.9883186E-05 4.8202856E-04 4.5603043E-01 20 1.7563398E-01 1.0572399E-05 2.8622494E-04 3.5716387E-01 21 7.7029230E-02 -3.0757578E-06 -3.8400030E-05 9.6551576E-02 3d 1 2.3303045E+03 5.4056361E-05 2 6.6036801E+02 5.1238735E-04 3 2.4906008E+02 3.1366822E-03 4 1.0861771E+02 1.3832517E-02 5 5.1526582E+01 4.5134268E-02 6 2.5728798E+01 1.1398749E-01 7 1.3308409E+01 2.1574865E-01 8 6.9660975E+00 2.9913929E-01 9 3.6468099E+00 3.0524582E-01 10 1.9063578E+00 2.0349066E-01 11 9.9954695E-01 7.2871453E-02 12 5.4212722E-01 1.5051536E-02 13 2.3094343E-01 1.6734190E-03 Exponents of diffuse functions ============================== s p d f g Ga 1.4395070E-02 8.3749021E-03 2.6549827E-02 6.4616459E-02 1.6555047E-01 Ge 2.0510499E-02 1.3717720E-02 3.6486648E-02 6.6890955E-02 1.8262193E-01 As 2.6303955E-02 1.8429827E-02 4.8197715E-02 8.8717930E-02 2.1844375E-01 Se 3.0929514E-02 2.2935934E-02 6.0841332E-02 1.2198107E-01 2.6418872E-01 Br 3.7975392E-02 2.7386094E-02 7.4606071E-02 1.8900582E-01 3.1636466E-01 Kr 4.6626352E-02 3.2699699E-02 8.8244193E-02 2.3158792E-01 3.6150500E-01 Exponents of valence correlating functions ========================================== d d d f f g Ga 4.3141448E-01 2.0957447E-01 8.3120762E-02 4.9007250E-01 2.0413113E-01 4.1812279E-01 Ge 5.2213344E-01 2.5282693E-01 1.0387971E-01 5.0827004E-01 1.8857265E-01 4.5286734E-01 As 6.3012231E-01 3.1372774E-01 1.3106028E-01 5.9532501E-01 2.2729990E-01 5.0182878E-01 Se 7.4698096E-01 3.8360324E-01 1.6186774E-01 7.0417741E-01 2.7890744E-01 5.7287908E-01 Br 8.7026678E-01 4.5992947E-01 1.9525117E-01 8.2694657E-01 3.4166286E-01 6.5743147E-01 Kr 9.9954695E-01 5.4212722E-01 2.3094343E-01 9.6176576E-01 4.1863785E-01 7.5123677E-01 Exponents of 3d core correlating functions ========================================== f f f g g h Ga 1.2248028E+01 4.1311323E+00 1.3923502E+00 8.4973317E+00 2.7097509E+00 5.4252635E+00 Ge 1.4160746E+01 4.8587284E+00 1.6846060E+00 9.8255849E+00 3.2085375E+00 6.2985041E+00 As 1.6145047E+01 5.6165042E+00 1.9909752E+00 1.1214724E+01 3.7331660E+00 7.2166488E+00 Se 1.8206908E+01 6.4066355E+00 2.3121880E+00 1.2666192E+01 4.2839630E+00 8.1798596E+00 Br 2.0350428E+01 7.2306031E+00 2.6487448E+00 1.4181342E+01 4.8613585E+00 9.1884800E+00 Kr 2.2578554E+01 8.0895385E+00 3.0010333E+00 1.5761409E+01 5.4657324E+00 1.0242886E+01 Exponents of 2s2p core correlating functions ============================================ f f g Ga 9.2666913E+01 3.6581218E+01 6.4846532E+01 Ge 1.0132339E+02 3.9987976E+01 6.9990738E+01 As 1.0994056E+02 4.3398073E+01 7.5321393E+01 Se 1.1853872E+02 4.6815529E+01 8.0860059E+01 Br 1.2714169E+02 5.0250331E+01 8.6622393E+01 Kr 1.3574827E+02 5.3697254E+01 9.2601427E+01 Exponents of 1s core correlating functions ========================================== f Ga 8.2061995E+02 Ge 8.7782193E+02 As 9.3634037E+02 Se 9.9765495E+02 Br 1.0613036E+03 Kr 1.1274325E+03