4p-Block Double-Zeta Basis Set Archive ===================================== Date: 18 Nov 2009 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; addendum Theor. Chem. Acc. (2002) 108:365; revision Theor. Chem. Acc. (2006) 115:441. Basis sets 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 articles. NOTE: Functions are counted from the function with the smallest exponent to the largest. The SCF exponent sets were generated as follows: * Optimization of the s, p, and d sets separately, on the total energy of the configuration average of the s^2 p^n configurationn, to yield a 15s 11p 6d set. * Addition of the valence correlating d exponent to the d set and reoptimization of the other 10 d exponents, with the correlating d exponent fixed The resulting primitive basis set is a 15s 11p 7d 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 d exponent for 4s4p correlation was optimized in MR-SDCI calculations on the ground configuration, with the outermost s exponent and p exponent from the SCF set included in the correlating space and held fixed. (These are the optimal s and p correlating exponents from the SCF set.) * An f exponent 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 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 d exponent was optimized in MR-SDCI calculations on the negative ion for Ga - Br, with the correlating s, p, and d set and the diffuse sp set included in the correlating space, i.e. a 2s2p2d set. * The s, p, and d exponents were extrapolated in a geometric sequence from Se and Br for Kr. The exponents for 3d dipole polarization were generated as follows: * A polarizing f exponent was optimized on the polarizability of the 4d shell with 4d -> f excitations in the perturbing space. 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, and d functions. 4. Exponents of core polarizing f functions. 5. Exponents of correlating functions, valence (d) and core (f). 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 (equivalent to cc-pvdz). To the SCF occupied set, add the following: 1st s primitive from the SCF set 1st p primitive from the SCF set 1st d primitive from the SCF set (correlating d) (HF + 1s1p1d valence) 2. Core-valence. To basis set 1, add the following: 3rd s primitive from the SCF set 3rd p primitive from the SCF set 2nd d primitive from the SCF set core correlating 1f function. (HF + 1s1p1d valence + 1s1p1d1f core) 3. Dipole polarization of the (n-1)d shell. To basis set 2, add the polarizing f exponent. (HF + 1s1p1d valence + 1s1p1d2f core) 4. Diffuse basis: add the diffuse s, p, and d functions to any of the above basis sets. Dirac-Hartree-Fock basis sets ============================= ** Ga 69 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.5339378E+06 1.0802308E-04 -3.4316294E-05 1.3152836E-05 -3.0848606E-06 2 3.0189559E+05 5.9084005E-04 -1.8921005E-04 7.2393414E-05 -1.6964996E-05 3 5.8328565E+04 2.7568097E-03 -8.8018399E-04 3.3833956E-04 -7.9423783E-05 4 1.4613208E+04 1.1272932E-02 -3.6643737E-03 1.4009073E-03 -3.2807050E-04 5 4.3363195E+03 4.0323465E-02 -1.3137852E-02 5.0786511E-03 -1.1938711E-03 6 1.4515728E+03 1.2136108E-01 -4.2333034E-02 1.6267374E-02 -3.8090797E-03 7 5.3216174E+02 2.8331545E-01 -1.0778031E-01 4.2752084E-02 -1.0096345E-02 8 2.0978123E+02 4.1138379E-01 -2.1583588E-01 8.6576229E-02 -2.0344875E-02 9 8.6925370E+01 2.5477688E-01 -1.5478601E-01 7.0832237E-02 -1.7203166E-02 10 2.7823619E+01 2.5929365E-02 4.8968389E-01 -3.0078561E-01 7.5839674E-02 11 1.1739618E+01 -5.1492045E-03 6.2338486E-01 -5.1830970E-01 1.3400661E-01 12 3.3959518E+00 1.6659415E-03 6.7153765E-02 5.9020017E-01 -1.8938020E-01 13 1.3690033E+00 -7.5167238E-04 -1.1454187E-02 6.6905814E-01 -3.5587800E-01 14 2.0161929E-01 1.8387421E-04 2.5811043E-03 2.7577608E-02 6.2462312E-01 15 7.3544566E-02 -8.5224295E-05 -1.1745052E-03 -9.1281411E-03 5.2550227E-01 2p- 3p- 4p- 1 5.1226521E+03 1.7410558E-03 -6.6406723E-04 1.0944836E-04 2 1.0412557E+03 1.0921884E-02 -4.1951182E-03 6.8552175E-04 3 3.1099341E+02 5.3685838E-02 -2.0995881E-02 3.4817541E-03 4 1.1152002E+02 1.8383534E-01 -7.4846317E-02 1.2263949E-02 5 4.4242428E+01 3.9368936E-01 -1.7067500E-01 2.8822722E-02 6 1.8549857E+01 4.1876267E-01 -1.7976976E-01 2.8620613E-02 7 7.6945833E+00 1.2800714E-01 1.8647442E-01 -3.4679009E-02 8 3.1465846E+00 1.5079715E-03 5.9144476E-01 -1.2712635E-01 9 1.1994069E+00 2.0300687E-03 3.7005837E-01 -6.1369412E-02 10 2.3982093E-01 -3.0508192E-04 2.0221856E-02 4.3415688E-01 11 6.5156257E-02 1.1099350E-04 -3.6809270E-03 6.8976280E-01 2p+ 3p+ 4p+ 1 5.1226521E+03 8.6940486E-04 -3.3166198E-04 5.4825630E-05 2 1.0412557E+03 8.8135098E-03 -3.3848891E-03 5.5303331E-04 3 3.1099341E+02 4.8835208E-02 -1.9077966E-02 3.1638312E-03 4 1.1152002E+02 1.7600143E-01 -7.1587807E-02 1.1740903E-02 5 4.4242428E+01 3.8841429E-01 -1.6808397E-01 2.8344664E-02 6 1.8549857E+01 4.2650306E-01 -1.8576772E-01 2.9827215E-02 7 7.6945833E+00 1.3632561E-01 1.7094936E-01 -3.2013890E-02 8 3.1465846E+00 1.9583031E-03 5.8701136E-01 -1.2489150E-01 9 1.1994069E+00 2.1651400E-03 3.8613806E-01 -6.8523359E-02 10 2.3982093E-01 -3.2848022E-04 2.3290826E-02 4.1944358E-01 11 6.5156257E-02 1.1967876E-04 -4.3677456E-03 7.0361278E-01 3d- 1 1.2347462E+02 8.6063784E-03 2 3.6083877E+01 5.6947411E-02 3 1.2999978E+01 1.9440108E-01 4 5.0789911E+00 3.6724971E-01 5 1.9506534E+00 4.1375516E-01 6 6.9623184E-01 2.6446172E-01 7 1.9138954E-01 4.3560956E-02 3d+ 1 1.2347462E+02 8.2247780E-03 2 3.6083877E+01 5.5857815E-02 3 1.2999978E+01 1.9214261E-01 4 5.0789911E+00 3.6498557E-01 5 1.9506534E+00 4.1427301E-01 6 6.9623184E-01 2.6862142E-01 7 1.9138954E-01 4.5554316E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.5339378E+06 -3.2658240E-04 1.0316748E-04 -3.9554081E-05 9.2793497E-06 2 3.0189559E+05 -1.1712987E-03 3.7264640E-04 -1.4232962E-04 3.3339735E-05 3 5.8328565E+04 -3.2105909E-03 1.0136166E-03 -3.8938025E-04 9.1412034E-05 4 1.4613208E+04 -7.5670061E-03 2.4336691E-03 -9.2870173E-04 2.1741044E-04 5 4.3363195E+03 -1.5819756E-02 5.0934272E-03 -1.9668056E-03 4.6231717E-04 6 1.4515728E+03 -2.8551431E-02 9.8536003E-03 -3.7807084E-03 8.8505164E-04 7 5.3216174E+02 -4.1098959E-02 1.5478176E-02 -6.1333506E-03 1.4482977E-03 8 2.0978123E+02 -3.7806998E-02 1.9656561E-02 -7.8762135E-03 1.8505866E-03 9 8.6925370E+01 -1.5133213E-02 9.1463651E-03 -4.1850512E-03 1.0163459E-03 10 2.7823619E+01 -8.7234633E-04 -1.6303174E-02 1.0001891E-02 -2.5215074E-03 11 1.1739618E+01 1.1258121E-04 -1.3514472E-02 1.1225869E-02 -2.9022790E-03 12 3.3959518E+00 -1.9577360E-05 -7.8180171E-04 -6.8727659E-03 2.2048861E-03 13 1.3690033E+00 5.6031627E-06 8.4276968E-05 -4.9478922E-03 2.6315264E-03 14 2.0161929E-01 -5.2458195E-07 -7.2123606E-06 -7.8272084E-05 -1.7724595E-03 15 7.3544566E-02 1.4633644E-07 1.9573987E-06 1.5648612E-05 -9.0064046E-04 2p- 3p- 4p- 1 5.1226521E+03 -5.7534350E-04 2.1962846E-04 -3.6290555E-05 2 1.0412557E+03 -2.5078078E-03 9.6339468E-04 -1.5730611E-04 3 3.1099341E+02 -7.3730043E-03 2.8837314E-03 -4.7835798E-04 4 1.1152002E+02 -1.5586566E-02 6.3469051E-03 -1.0398607E-03 5 4.4242428E+01 -2.1216294E-02 9.2020031E-03 -1.5541611E-03 6 1.8549857E+01 -1.4654451E-02 6.2984096E-03 -1.0028064E-03 7 7.6945833E+00 -2.8587766E-03 -4.2239259E-03 7.8521838E-04 8 3.1465846E+00 -3.8986806E-06 -8.5611751E-03 1.8399250E-03 9 1.1994069E+00 -4.3185552E-06 -3.3080897E-03 5.4868516E-04 10 2.3982093E-01 6.7233874E-06 -8.1263151E-05 -1.7344715E-03 11 6.5156257E-02 1.3333824E-06 7.5281091E-06 -1.4364278E-03 2p+ 3p+ 4p+ 1 5.1226521E+03 -4.6673097E-04 1.7779155E-04 -2.9398014E-05 2 1.0412557E+03 -2.2485414E-03 8.6241936E-04 -1.4086297E-04 3 3.1099341E+02 -6.9402057E-03 2.7078951E-03 -4.4904464E-04 4 1.1152002E+02 -1.5097976E-02 6.1345776E-03 -1.0059807E-03 5 4.4242428E+01 -2.1057097E-02 9.1043956E-03 -1.5352034E-03 6 1.8549857E+01 -1.4993661E-02 6.5270625E-03 -1.0479952E-03 7 7.6945833E+00 -3.0884305E-03 -3.8659927E-03 7.2391013E-04 8 3.1465846E+00 -2.8265694E-05 -8.4954453E-03 1.8073301E-03 9 1.1994069E+00 -1.9389504E-05 -3.4504738E-03 6.1228488E-04 10 2.3982093E-01 1.3196457E-06 -9.3072527E-05 -1.6758383E-03 11 6.5156257E-02 -2.5144156E-07 9.0992176E-06 -1.4653225E-03 3d- 1 1.2347462E+02 -9.0000432E-04 2 3.6083877E+01 -3.2827691E-03 3 1.2999978E+01 -6.7510326E-03 4 5.0789911E+00 -7.9834117E-03 5 1.9506534E+00 -5.5761055E-03 6 6.9623184E-01 -2.1296187E-03 7 1.9138954E-01 -1.8376090E-04 3d+ 1 1.2347462E+02 -8.7549874E-04 2 3.6083877E+01 -3.2316733E-03 3 1.2999978E+01 -6.6830200E-03 4 5.0789911E+00 -7.9392727E-03 5 1.9506534E+00 -5.5852707E-03 6 6.9623184E-01 -2.1637692E-03 7 1.9138954E-01 -1.9238645E-04 ** Ge 74 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.8175173E+06 1.0968071E-04 -3.5016976E-05 1.3560462E-05 -3.5034614E-06 2 3.3473037E+05 5.8913057E-04 -1.8961087E-04 7.3320425E-05 -1.8931679E-05 3 6.4402606E+04 2.7166300E-03 -8.7214357E-04 3.3867430E-04 -8.7561534E-05 4 1.6069168E+04 1.1047713E-02 -3.6098850E-03 1.3951575E-03 -3.6006943E-04 5 4.7513554E+03 3.9469640E-02 -1.2928512E-02 5.0475744E-03 -1.3065651E-03 6 1.5856341E+03 1.1906017E-01 -4.1691138E-02 1.6199498E-02 -4.1816709E-03 7 5.7974908E+02 2.7972322E-01 -1.0668712E-01 4.2712011E-02 -1.1103235E-02 8 2.2793794E+02 4.1153360E-01 -2.1523619E-01 8.7354585E-02 -2.2653752E-02 9 9.4165431E+01 2.6032934E-01 -1.5947924E-01 7.3263963E-02 -1.9530616E-02 10 3.0123898E+01 2.7317563E-02 4.8266774E-01 -2.9920857E-01 8.3086330E-02 11 1.2748988E+01 -5.5614630E-03 6.2794635E-01 -5.2912116E-01 1.5207675E-01 12 3.7562490E+00 1.8745206E-03 7.1078721E-02 5.6750419E-01 -2.0416676E-01 13 1.5461753E+00 -8.6888090E-04 -1.2353363E-02 6.9091918E-01 -4.0554154E-01 14 2.5478689E-01 2.2484806E-04 2.8798522E-03 3.1431779E-02 6.5104722E-01 15 9.4605272E-02 -1.0161883E-04 -1.2805493E-03 -9.6467606E-03 5.2047137E-01 2p- 3p- 4p- 1 5.8318413E+03 1.6924724E-03 -6.5494458E-04 1.2887671E-04 2 1.1709342E+03 1.0398215E-02 -4.0557476E-03 7.8971473E-04 3 3.4765990E+02 5.1124600E-02 -2.0265470E-02 4.0170417E-03 4 1.2427841E+02 1.7695702E-01 -7.3109505E-02 1.4267388E-02 5 4.9266501E+01 3.8631118E-01 -1.6944953E-01 3.4279103E-02 6 2.0682780E+01 4.2395522E-01 -1.8749917E-01 3.5445210E-02 7 8.6697716E+00 1.3845994E-01 1.6785357E-01 -3.6872797E-02 8 3.5576107E+00 3.0485886E-03 5.9109679E-01 -1.5625315E-01 9 1.3783228E+00 1.9468498E-03 3.8258406E-01 -7.2199450E-02 10 2.9396632E-01 -3.1440446E-04 2.1875444E-02 5.0020390E-01 11 8.4171224E-02 1.1329804E-04 -3.7860345E-03 6.2718512E-01 2p+ 3p+ 4p+ 1 5.8318413E+03 7.9658123E-04 -3.0834657E-04 6.0819497E-05 2 1.1709342E+03 8.2066052E-03 -3.2022335E-03 6.2216409E-04 3 3.4765990E+02 4.6079148E-02 -1.8251019E-02 3.6124999E-03 4 1.2427841E+02 1.6865738E-01 -6.9635414E-02 1.3579663E-02 5 4.9266501E+01 3.8036826E-01 -1.6659619E-01 3.3595615E-02 6 2.0682780E+01 4.3167002E-01 -1.9351542E-01 3.6850740E-02 7 8.6697716E+00 1.4769342E-01 1.5129959E-01 -3.3436557E-02 8 3.5576107E+00 3.7357281E-03 5.8561060E-01 -1.5288812E-01 9 1.3783228E+00 2.0711846E-03 3.9971853E-01 -8.1468370E-02 10 2.9396632E-01 -3.3701884E-04 2.5296571E-02 4.8271676E-01 11 8.4171224E-02 1.2169283E-04 -4.5278639E-03 6.4485592E-01 3d- 1 1.4282894E+02 7.8865131E-03 2 4.1853221E+01 5.3334624E-02 3 1.5167003E+01 1.8671108E-01 4 5.9878113E+00 3.6429043E-01 5 2.3428606E+00 4.1929975E-01 6 8.6207042E-01 2.6102275E-01 7 2.4355143E-01 3.8643516E-02 3d+ 1 1.4282894E+02 7.4990455E-03 2 4.1853221E+01 5.2234745E-02 3 1.5167003E+01 1.8446525E-01 4 5.9878113E+00 3.6203954E-01 5 2.3428606E+00 4.1990240E-01 6 8.6207042E-01 2.6508357E-01 7 2.4355143E-01 4.0286935E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.8175173E+06 -3.2926896E-04 1.0453233E-04 -4.0489935E-05 1.0462806E-05 2 3.3473037E+05 -1.1855644E-03 3.7900647E-04 -1.4630299E-04 3.7761691E-05 3 6.4402606E+04 -3.2582739E-03 1.0338174E-03 -4.0115993E-04 1.0371784E-04 4 1.6069168E+04 -7.6966796E-03 2.4867398E-03 -9.5924598E-04 2.4748212E-04 5 4.7513554E+03 -1.6128596E-02 5.2167409E-03 -2.0342924E-03 5.2651791E-04 6 1.5856341E+03 -2.9213166E-02 1.0113619E-02 -3.9233829E-03 1.0125066E-03 7 5.7974908E+02 -4.2327262E-02 1.5970503E-02 -6.3867070E-03 1.6600398E-03 8 2.2793794E+02 -3.9429285E-02 2.0422517E-02 -8.2789942E-03 2.1466520E-03 9 9.4165431E+01 -1.6102389E-02 9.8085261E-03 -4.5054816E-03 1.2009813E-03 10 3.0123898E+01 -9.5693558E-04 -1.6718119E-02 1.0349905E-02 -2.8735609E-03 11 1.2748988E+01 1.2680452E-04 -1.4187851E-02 1.1942675E-02 -3.4323079E-03 12 3.7562490E+00 -2.3185045E-05 -8.7025989E-04 -6.9500367E-03 2.4998246E-03 13 1.5461753E+00 6.8887753E-06 9.6556221E-05 -5.4301938E-03 3.1869014E-03 14 2.5478689E-01 -7.2188794E-07 -9.0365172E-06 -1.0029520E-04 -2.0767880E-03 15 9.4605272E-02 1.9816260E-07 2.4158565E-06 1.8760479E-05 -1.0117153E-03 2p- 3p- 4p- 1 5.8318413E+03 -5.6835901E-04 2.2008469E-04 -4.3453152E-05 2 1.1709342E+03 -2.4928145E-03 9.7257878E-04 -1.8917321E-04 3 3.4765990E+02 -7.3859991E-03 2.9279275E-03 -5.8062426E-04 4 1.2427841E+02 -1.5809078E-02 6.5326893E-03 -1.2746637E-03 5 4.9266501E+01 -2.1953258E-02 9.6339437E-03 -1.9491954E-03 6 2.0682780E+01 -1.5661117E-02 6.9348486E-03 -1.3110331E-03 7 8.6697716E+00 -3.2830239E-03 -4.0366069E-03 8.8629248E-04 8 3.5576107E+00 -2.6108610E-05 -9.0979325E-03 2.4046182E-03 9 1.3783228E+00 -2.9172172E-06 -3.6663510E-03 6.9203876E-04 10 2.9396632E-01 7.7975393E-06 -9.7307519E-05 -2.2124121E-03 11 8.4171224E-02 1.7463743E-06 8.7867407E-06 -1.4844858E-03 2p+ 3p+ 4p+ 1 5.8318413E+03 -4.5245848E-04 1.7485848E-04 -3.4504331E-05 2 1.1709342E+03 -2.2128817E-03 8.6224500E-04 -1.6746158E-04 3 3.4765990E+02 -6.9142843E-03 2.7348921E-03 -5.4130355E-04 4 1.2427841E+02 -1.5264784E-02 6.2953364E-03 -1.2274585E-03 5 4.9266501E+01 -2.1756564E-02 9.5200112E-03 -1.9196453E-03 6 2.0682780E+01 -1.6023946E-02 7.1790181E-03 -1.3670717E-03 7 8.6697716E+00 -3.5519296E-03 -3.6312649E-03 8.0237494E-04 8 3.5576107E+00 -5.7421739E-05 -9.0116313E-03 2.3524859E-03 9 1.3783228E+00 -1.9891944E-05 -3.8290226E-03 7.8037055E-04 10 2.9396632E-01 1.5006369E-06 -1.1192109E-04 -2.1352832E-03 11 8.4171224E-02 -2.9116915E-07 1.0721642E-05 -1.5263946E-03 3d- 1 1.4282894E+02 -8.8354010E-04 2 4.1853221E+01 -3.3078766E-03 3 1.5167003E+01 -7.0009641E-03 4 5.9878113E+00 -8.5972452E-03 5 2.3428606E+00 -6.1925123E-03 6 8.6207042E-01 -2.3387627E-03 7 2.4355143E-01 -1.8381328E-04 3d+ 1 1.4282894E+02 -8.5758226E-04 2 4.1853221E+01 -3.2534322E-03 3 1.5167003E+01 -6.9291634E-03 4 5.9878113E+00 -8.5504618E-03 5 2.3428606E+00 -6.2042048E-03 6 8.6207042E-01 -2.3760271E-03 7 2.4355143E-01 -1.9193199E-04 ** As 75 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.1243334E+06 1.1150360E-04 -3.5770719E-05 1.3996768E-05 -3.8850988E-06 2 3.7008937E+05 5.8857174E-04 -1.9035026E-04 7.4392780E-05 -2.0641295E-05 3 7.0907383E+04 2.6821988E-03 -8.6569769E-04 3.3963795E-04 -9.4326512E-05 4 1.7619521E+04 1.0845408E-02 -3.5617416E-03 1.3915850E-03 -3.8601390E-04 5 5.1909618E+03 3.8690522E-02 -1.2739723E-02 5.0241522E-03 -1.3967270E-03 6 1.7269528E+03 1.1694203E-01 -4.1105867E-02 1.6149620E-02 -4.4819684E-03 7 6.2969403E+02 2.7637488E-01 -1.0568763E-01 4.2715017E-02 -1.1921993E-02 8 2.4691683E+02 4.1157987E-01 -2.1466392E-01 8.8134942E-02 -2.4595946E-02 9 1.0170796E+02 2.6548369E-01 -1.6376818E-01 7.5619039E-02 -2.1591123E-02 10 3.2528466E+01 2.8672234E-02 4.7585866E-01 -2.9787542E-01 8.8847355E-02 11 1.3807231E+01 -5.9672833E-03 6.3223414E-01 -5.3972419E-01 1.6808823E-01 12 4.1370645E+00 2.0861088E-03 7.4915752E-02 5.4721809E-01 -2.1529417E-01 13 1.7359875E+00 -9.8926818E-04 -1.3213194E-02 7.1056394E-01 -4.4816309E-01 14 3.1149420E-01 2.6545601E-04 3.1257611E-03 3.5089102E-02 6.6754290E-01 15 1.1697081E-01 -1.1704354E-04 -1.3603988E-03 -1.0021520E-02 5.2307404E-01 2p- 3p- 4p- 1 6.6086638E+03 1.6540658E-03 -6.4933426E-04 1.4419143E-04 2 1.3107309E+03 9.9502714E-03 -3.9398634E-03 8.6558204E-04 3 3.8681121E+02 4.8879629E-02 -1.9638423E-02 4.3951582E-03 4 1.3781978E+02 1.7080316E-01 -7.1589668E-02 1.5764322E-02 5 5.4579618E+01 3.7941479E-01 -1.6843252E-01 3.8502286E-02 6 2.2935656E+01 4.2821402E-01 -1.9438209E-01 4.1569546E-02 7 9.6959046E+00 1.4825873E-01 1.5168640E-01 -3.7832538E-02 8 3.9922459E+00 4.5945850E-03 5.9018002E-01 -1.7928419E-01 9 1.5721764E+00 1.8608436E-03 3.9292613E-01 -8.3545120E-02 10 3.5909732E-01 -3.1939212E-04 2.3757987E-02 5.3412065E-01 11 1.0528574E-01 1.1041406E-04 -3.6935109E-03 5.9717464E-01 2p+ 3p+ 4p+ 1 6.6086638E+03 7.3319977E-04 -2.8796097E-04 6.4046715E-05 2 1.3107309E+03 7.6722824E-03 -3.0408018E-03 6.6561197E-04 3 3.8681121E+02 4.3632427E-02 -1.7521942E-02 3.9111933E-03 4 1.3781978E+02 1.6202857E-01 -6.7890752E-02 1.4919564E-02 5 5.4579618E+01 3.7279411E-01 -1.6530521E-01 3.7619908E-02 6 2.2935656E+01 4.3588649E-01 -2.0043324E-01 4.3116353E-02 7 9.6959046E+00 1.5842044E-01 1.3404085E-01 -3.3634772E-02 8 3.9922459E+00 5.5394478E-03 5.8366024E-01 -1.7483752E-01 9 1.5721764E+00 1.9728267E-03 4.1110592E-01 -9.4655897E-02 10 3.5909732E-01 -3.4037340E-04 2.7556575E-02 5.1441947E-01 11 1.0528574E-01 1.1795692E-04 -4.4524376E-03 6.1774415E-01 3d- 1 1.6339973E+02 7.2982003E-03 2 4.7969964E+01 5.0287546E-02 3 1.7469386E+01 1.7992902E-01 4 6.9563694E+00 3.6106769E-01 5 2.7639816E+00 4.2377055E-01 6 1.0422071E+00 2.5917069E-01 7 3.0271319E-01 3.6081560E-02 3d+ 1 1.6339973E+02 6.9019993E-03 2 4.7969964E+01 4.9162883E-02 3 1.7469386E+01 1.7765328E-01 4 6.9563694E+00 3.5877826E-01 5 2.7639816E+00 4.2443272E-01 6 1.0422071E+00 2.6320866E-01 7 3.0271319E-01 3.7546184E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.1243334E+06 -3.3207013E-04 1.0592798E-04 -4.1455843E-05 1.1508204E-05 2 3.7008937E+05 -1.1999834E-03 3.8540648E-04 -1.5036315E-04 4.1706495E-05 3 7.0907383E+04 -3.3063608E-03 1.0541589E-03 -4.1323327E-04 1.1475988E-04 4 1.7619521E+04 -7.8275522E-03 2.5402562E-03 -9.9050775E-04 2.7466711E-04 5 5.1909618E+03 -1.6440070E-02 5.3412607E-03 -2.1036725E-03 5.8473526E-04 6 1.7269528E+03 -2.9878571E-02 1.0375723E-02 -4.0693710E-03 1.1290641E-03 7 6.2969403E+02 -4.3556481E-02 1.6465649E-02 -6.6468244E-03 1.8548667E-03 8 2.4691683E+02 -4.1048575E-02 2.1188272E-02 -8.6884830E-03 2.4242798E-03 9 1.0170796E+02 -1.7075258E-02 1.0468215E-02 -4.8330553E-03 1.3798782E-03 10 3.2528466E+01 -1.0444402E-03 -1.7124691E-02 1.0704217E-02 -3.1921413E-03 11 1.3807231E+01 1.4169648E-04 -1.4867202E-02 1.2677648E-02 -3.9479830E-03 12 4.1370645E+00 -2.7099656E-05 -9.6258418E-04 -7.0329108E-03 2.7663016E-03 13 1.7359875E+00 8.3176372E-06 1.0938624E-04 -5.9175280E-03 3.7317549E-03 14 3.1149420E-01 -9.4333470E-07 -1.0831877E-05 -1.2381007E-04 -2.3544751E-03 15 1.1697081E-01 2.5411130E-07 2.8476429E-06 2.1675273E-05 -1.1305974E-03 2p- 3p- 4p- 1 6.6086638E+03 -5.6293700E-04 2.2110119E-04 -4.9280819E-05 2 1.3107309E+03 -2.4828773E-03 9.8352937E-04 -2.1581489E-04 3 3.8681121E+02 -7.4088846E-03 2.9767645E-03 -6.6654033E-04 4 1.3781978E+02 -1.6037654E-02 6.7233344E-03 -1.4802386E-03 5 5.4579618E+01 -2.2677129E-02 1.0071805E-02 -2.3027041E-03 6 2.2935656E+01 -1.6652177E-02 7.5687663E-03 -1.6186935E-03 7 9.6959046E+00 -3.7179621E-03 -3.8584485E-03 9.6174552E-04 8 3.9922459E+00 -5.0932800E-05 -9.6228471E-03 2.9226868E-03 9 1.5721764E+00 -1.3198745E-06 -4.0216256E-03 8.5528904E-04 10 3.5909732E-01 8.9718074E-06 -1.1677540E-04 -2.6110040E-03 11 1.0528574E-01 2.3009489E-06 9.5561306E-06 -1.5807964E-03 2p+ 3p+ 4p+ 1 6.6086638E+03 -4.3942096E-04 1.7227289E-04 -3.8334918E-05 2 1.3107309E+03 -2.1811465E-03 8.6315905E-04 -1.8885560E-04 3 3.8681121E+02 -6.8959228E-03 2.7651786E-03 -6.1720262E-04 4 1.3781978E+02 -1.5434109E-02 6.4589600E-03 -1.4191415E-03 5 5.4579618E+01 -2.2439606E-02 9.9399032E-03 -2.2619039E-03 6 2.2935656E+01 -1.7038792E-02 7.8295444E-03 -1.6842227E-03 7 9.6959046E+00 -4.0293671E-03 -3.4012956E-03 8.5333012E-04 8 3.9922459E+00 -9.0252766E-05 -9.5143416E-03 2.8497430E-03 9 1.5721764E+00 -2.0245875E-05 -4.2059913E-03 9.6836446E-04 10 3.5909732E-01 1.6771001E-06 -1.3475369E-04 -2.5149941E-03 11 1.0528574E-01 -3.1641997E-07 1.1792055E-05 -1.6353719E-03 3d- 1 1.6339973E+02 -8.7092332E-04 2 4.7969964E+01 -3.3354843E-03 3 1.7469386E+01 -7.2377724E-03 4 6.9563694E+00 -9.1831687E-03 5 2.7639816E+00 -6.7973128E-03 6 1.0422071E+00 -2.5531294E-03 7 3.0271319E-01 -1.9125265E-04 3d+ 1 1.6339973E+02 -8.4325317E-04 2 4.7969964E+01 -3.2768810E-03 3 1.7469386E+01 -7.1608129E-03 4 6.9563694E+00 -9.1326806E-03 5 2.7639816E+00 -6.8114214E-03 6 1.0422071E+00 -2.5940517E-03 7 3.0271319E-01 -1.9942139E-04 ** Se 80 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.4418289E+06 1.1373672E-04 -3.6657905E-05 1.4490848E-05 -4.2547180E-06 2 4.0706814E+05 5.9016539E-04 -1.9176497E-04 7.5729828E-05 -2.2230686E-05 3 7.7724485E+04 2.6569907E-03 -8.6202635E-04 3.4163293E-04 -1.0035169E-04 4 1.9242613E+04 1.0676397E-02 -3.5236199E-03 1.3913902E-03 -4.0841387E-04 5 5.6502473E+03 3.8012444E-02 -1.2581097E-02 5.0111820E-03 -1.4731971E-03 6 1.8742536E+03 1.1505821E-01 -4.0598978E-02 1.6123428E-02 -4.7362635E-03 7 6.8163116E+02 2.7332956E-01 -1.0481485E-01 4.2764856E-02 -1.2618697E-02 8 2.6660898E+02 4.1150084E-01 -2.1414102E-01 8.8909583E-02 -2.6283782E-02 9 1.0952284E+02 2.7012989E-01 -1.6758414E-01 7.7838938E-02 -2.3450023E-02 10 3.5034690E+01 2.9964258E-02 4.6938286E-01 -2.9678424E-01 9.3624293E-02 11 1.4913074E+01 -6.3557512E-03 6.3617970E-01 -5.4993122E-01 1.8259220E-01 12 4.5376170E+00 2.2951360E-03 7.8616490E-02 5.2916920E-01 -2.2408439E-01 13 1.9376206E+00 -1.1097702E-03 -1.4026950E-02 7.2813713E-01 -4.8562153E-01 14 3.7182040E-01 3.0515968E-04 3.3307087E-03 3.8562036E-02 6.7930915E-01 15 1.4072142E-01 -1.3146175E-04 -1.4221649E-03 -1.0293207E-02 5.2844783E-01 2p- 3p- 4p- 1 7.4146984E+03 1.6345820E-03 -6.5071746E-04 1.5797829E-04 2 1.4535510E+03 9.6354908E-03 -3.8705825E-03 9.2979513E-04 3 4.2640806E+02 4.7231178E-02 -1.9231660E-02 4.7074122E-03 4 1.5142274E+02 1.6624657E-01 -7.0657802E-02 1.7014684E-02 5 5.9888667E+01 3.7427807E-01 -1.6824739E-01 4.2091479E-02 6 2.5177368E+01 4.3120686E-01 -1.9989582E-01 4.6848936E-02 7 1.0701263E+01 1.5560045E-01 1.4109199E-01 -3.8808382E-02 8 4.4231956E+00 5.7599449E-03 5.8994968E-01 -1.9922374E-01 9 1.7702028E+00 1.8034013E-03 3.9819985E-01 -9.1887692E-02 10 4.2839630E-01 -3.2934672E-04 2.5151517E-02 5.5800906E-01 11 1.2754023E-01 1.0784474E-04 -3.4660020E-03 5.7701150E-01 2p+ 3p+ 4p+ 1 7.4146984E+03 6.8390490E-04 -2.7245030E-04 6.6203619E-05 2 1.4535510E+03 7.2586293E-03 -2.9201865E-03 6.9803296E-04 3 4.2640806E+02 4.1754316E-02 -1.6999130E-02 4.1459525E-03 4 1.5142274E+02 1.5696940E-01 -6.6717083E-02 1.6015220E-02 5 5.9888667E+01 3.6701141E-01 -1.6484882E-01 4.1014563E-02 6 2.5177368E+01 4.3893058E-01 -2.0610102E-01 4.8532152E-02 7 1.0701263E+01 1.6665016E-01 1.2225137E-01 -3.3837802E-02 8 4.4231956E+00 6.9342316E-03 5.8261309E-01 -1.9374650E-01 9 1.7702028E+00 1.9071692E-03 4.1743765E-01 -1.0480692E-01 10 4.2839630E-01 -3.4952401E-04 2.9275968E-02 5.3637286E-01 11 1.2754023E-01 1.1472944E-04 -4.2168751E-03 6.0013911E-01 3d- 1 1.8480981E+02 6.8387774E-03 2 5.4319130E+01 4.7858264E-02 3 1.9861976E+01 1.7442132E-01 4 7.9644261E+00 3.5834379E-01 5 3.2042973E+00 4.2750548E-01 6 1.2319115E+00 2.5758037E-01 7 3.6572097E-01 3.4236158E-02 3d+ 1 1.8480981E+02 6.4308368E-03 2 5.4319130E+01 4.6697341E-02 3 1.9861976E+01 1.7208550E-01 4 7.9644261E+00 3.5598707E-01 5 3.2042973E+00 4.2822906E-01 6 1.2319115E+00 2.6165397E-01 7 3.6572097E-01 3.5591286E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.4418289E+06 -3.3542871E-04 1.0749821E-04 -4.2499127E-05 1.2478893E-05 2 4.0706814E+05 -1.2160688E-03 3.9234314E-04 -1.5467055E-04 4.5391088E-05 3 7.7724485E+04 -3.3578310E-03 1.0756131E-03 -4.2588816E-04 1.2508650E-04 4 1.9242613E+04 -7.9647432E-03 2.5959599E-03 -1.0229458E-03 3.0016787E-04 5 5.6502473E+03 -1.6761579E-02 5.4695823E-03 -2.1754954E-03 6.3942813E-04 6 1.8742536E+03 -3.0555230E-02 1.0643257E-02 -4.2190965E-03 1.2390201E-03 7 6.8163116E+02 -4.4787571E-02 1.6965644E-02 -6.9130645E-03 2.0394637E-03 8 2.6660898E+02 -4.2652196E-02 2.1951601E-02 -9.1019454E-03 2.6902356E-03 9 1.0952284E+02 -1.8039097E-02 1.1116447E-02 -5.1626469E-03 1.5552433E-03 10 3.5034690E+01 -1.1335963E-03 -1.7527286E-02 1.1065064E-02 -3.4898526E-03 11 1.4913074E+01 1.5696898E-04 -1.5549074E-02 1.3424876E-02 -4.4570678E-03 12 4.5376170E+00 -3.1250573E-05 -1.0578776E-03 -7.1223434E-03 3.0152109E-03 13 1.9376206E+00 9.8662862E-06 1.2262837E-04 -6.4064450E-03 4.2720475E-03 14 3.7182040E-01 -1.1860451E-06 -1.2594077E-05 -1.4866855E-04 -2.6177169E-03 15 1.4072142E-01 3.1344562E-07 3.2576673E-06 2.4423647E-05 -1.2528257E-03 2p- 3p- 4p- 1 7.4146984E+03 -5.6226561E-04 2.2392669E-04 -5.4580563E-05 2 1.4535510E+03 -2.4911200E-03 1.0012456E-03 -2.4019383E-04 3 4.2640806E+02 -7.4764582E-03 3.0443115E-03 -7.4557893E-04 4 1.5142274E+02 -1.6329953E-02 6.9421148E-03 -1.6713534E-03 5 5.9888667E+01 -2.3415232E-02 1.0530945E-02 -2.6350614E-03 6 2.5177368E+01 -1.7562745E-02 8.1526382E-03 -1.9108130E-03 7 1.0701263E+01 -4.0987420E-03 -3.7711551E-03 1.0364917E-03 8 4.4231956E+00 -7.1643532E-05 -1.0125090E-02 3.4184868E-03 9 1.7702028E+00 2.0763273E-07 -4.3247758E-03 9.9824598E-04 10 4.2839630E-01 1.0233434E-05 -1.3501391E-04 -2.9793253E-03 11 1.2754023E-01 2.9253785E-06 9.8260979E-06 -1.6810794E-03 2p+ 3p+ 4p+ 1 7.4146984E+03 -4.3027891E-04 1.7107840E-04 -4.1593932E-05 2 1.4535510E+03 -2.1653627E-03 8.6973193E-04 -2.0779333E-04 3 4.2640806E+02 -6.9184903E-03 2.8121675E-03 -6.8582393E-04 4 1.5142274E+02 -1.5663593E-02 6.6486333E-03 -1.5956377E-03 5 5.9888667E+01 -2.3136882E-02 1.0380604E-02 -2.5824385E-03 6 2.5177368E+01 -1.7976694E-02 8.4346310E-03 -1.9861028E-03 7 1.0701263E+01 -4.4533669E-03 -3.2581916E-03 9.0163880E-04 8 4.4231956E+00 -1.1895229E-04 -9.9966247E-03 3.3239371E-03 9 1.7702028E+00 -2.0778499E-05 -4.5318294E-03 1.1377509E-03 10 4.2839630E-01 1.8829767E-06 -1.5636943E-04 -2.8641934E-03 11 1.2754023E-01 -3.3953851E-07 1.2292700E-05 -1.7486359E-03 3d- 1 1.8480981E+02 -8.6422682E-04 2 5.4319130E+01 -3.3741703E-03 3 1.9861976E+01 -7.4781739E-03 4 7.9644261E+00 -9.7503940E-03 5 3.2042973E+00 -7.3827074E-03 6 1.2319115E+00 -2.7585744E-03 7 3.6572097E-01 -1.9936610E-04 3d+ 1 1.8480981E+02 -8.3457955E-04 2 5.4319130E+01 -3.3107098E-03 3 1.9861976E+01 -7.3949725E-03 4 7.9644261E+00 -9.6955460E-03 5 3.2042973E+00 -7.3994682E-03 6 1.2319115E+00 -2.8036459E-03 7 3.6572097E-01 -2.0778378E-04 ** Br 79 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.7895813E+06 1.1599930E-04 -3.7557237E-05 1.4993610E-05 -4.6076882E-06 2 4.4717799E+05 5.9218278E-04 -1.9330128E-04 7.7108287E-05 -2.3694762E-05 3 8.5061721E+04 2.6343854E-03 -8.5902597E-04 3.4379850E-04 -1.0568722E-04 4 2.0977397E+04 1.0518814E-02 -3.4884400E-03 1.3916958E-03 -4.2769190E-04 5 6.1380826E+03 3.7374036E-02 -1.2432467E-02 5.0001052E-03 -1.5381105E-03 6 2.0298456E+03 1.1327591E-01 -4.0121519E-02 1.6100237E-02 -4.9527458E-03 7 7.3621983E+02 2.7042530E-01 -1.0398909E-01 4.2821721E-02 -1.3218499E-02 8 2.8721282E+02 4.1136379E-01 -2.1362935E-01 8.9651352E-02 -2.7773944E-02 9 1.1766792E+02 2.7455014E-01 -1.7114261E-01 7.9987678E-02 -2.5168369E-02 10 3.7649015E+01 3.1242210E-02 4.6310058E-01 -2.9576650E-01 9.7647955E-02 11 1.6068678E+01 -6.7412659E-03 6.3992343E-01 -5.5976584E-01 1.9592714E-01 12 4.9578277E+00 2.5061091E-03 8.2201445E-02 5.1298045E-01 -2.3122637E-01 13 2.1507746E+00 -1.2321813E-03 -1.4804514E-02 7.4395199E-01 -5.1902129E-01 14 4.3577719E-01 3.4459028E-04 3.5051100E-03 4.1864331E-02 6.8850792E-01 15 1.6587169E-01 -1.4529030E-04 -1.4717957E-03 -1.0489781E-02 5.3469346E-01 2p- 3p- 4p- 1 8.2263682E+03 1.6346361E-03 -6.5954855E-04 1.7160044E-04 2 1.5952921E+03 9.4541105E-03 -3.8498875E-03 9.9135510E-04 3 4.6530995E+02 4.6190830E-02 -1.9056868E-02 5.0005621E-03 4 1.6469220E+02 1.6339378E-01 -7.0382677E-02 1.8170589E-02 5 6.5035208E+01 3.7123832E-01 -1.6905833E-01 4.5369970E-02 6 2.7337365E+01 4.3314224E-01 -2.0415039E-01 5.1360415E-02 7 1.1649478E+01 1.5999153E-01 1.3648182E-01 -4.0619767E-02 8 4.8374515E+00 6.3550289E-03 5.9097781E-01 -2.1741543E-01 9 1.9673705E+00 1.8008055E-03 3.9796504E-01 -9.6431756E-02 10 5.0065031E-01 -3.5357216E-04 2.5909206E-02 5.7713989E-01 11 1.5075992E-01 1.0904018E-04 -3.1204249E-03 5.6108616E-01 2p+ 3p+ 4p+ 1 8.2263682E+03 6.4779904E-04 -2.6165408E-04 6.8093672E-05 2 1.5952921E+03 6.9622186E-03 -2.8408857E-03 7.2709814E-04 3 4.6530995E+02 4.0447851E-02 -1.6690757E-02 4.3601348E-03 4 1.6469220E+02 1.5357571E-01 -6.6178776E-02 1.7014111E-02 5 6.5035208E+01 3.6336842E-01 -1.6539663E-01 4.4101854E-02 6 2.7337365E+01 4.4106441E-01 -2.1067051E-01 5.3204443E-02 7 1.1649478E+01 1.7187565E-01 1.1631946E-01 -3.4833619E-02 8 4.8374515E+00 7.7008548E-03 5.8312475E-01 -2.1098862E-01 9 1.9673705E+00 1.9047741E-03 4.1826936E-01 -1.1121527E-01 10 5.0065031E-01 -3.7532316E-04 3.0289293E-02 5.5377633E-01 11 1.5075992E-01 1.1599147E-04 -3.8403468E-03 5.8660212E-01 3d- 1 2.0707572E+02 6.4723955E-03 2 6.0905390E+01 4.5883497E-02 3 2.2345541E+01 1.6989179E-01 4 9.0120576E+00 3.5607436E-01 5 3.6635560E+00 4.3070273E-01 6 1.4308534E+00 2.5609807E-01 7 4.3215895E-01 3.2773672E-02 3d+ 1 2.0707572E+02 6.0504514E-03 2 6.0905390E+01 4.4678200E-02 3 2.2345541E+01 1.6747465E-01 4 9.0120576E+00 3.5363024E-01 5 3.6635560E+00 4.3149239E-01 6 1.4308534E+00 2.6024787E-01 7 4.3215895E-01 3.4057303E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.7895813E+06 -3.3868628E-04 1.0903540E-04 -4.3532418E-05 1.3377737E-05 2 4.4717799E+05 -1.2315963E-03 3.9910655E-04 -1.5892686E-04 4.8825349E-05 3 8.5061721E+04 -3.4081915E-03 1.0967562E-03 -4.3850080E-04 1.3477586E-04 4 2.0977397E+04 -8.1002706E-03 2.6512579E-03 -1.0554081E-03 3.2424338E-04 5 6.1380826E+03 -1.7081206E-02 5.5976870E-03 -2.2478261E-03 6.9129616E-04 6 2.0298456E+03 -3.1230493E-02 1.0911077E-02 -4.3699401E-03 1.3438932E-03 7 7.3621983E+02 -4.6018916E-02 1.7467064E-02 -7.1827022E-03 2.2167205E-03 8 2.8721282E+02 -4.4261346E-02 2.2716884E-02 -9.5196806E-03 2.9485801E-03 9 1.1766792E+02 -1.9014506E-02 1.1767464E-02 -5.4989995E-03 1.7302109E-03 10 3.7649015E+01 -1.2261689E-03 -1.7923004E-02 1.1427682E-02 -3.7719426E-03 11 1.6068678E+01 1.7295821E-04 -1.6236924E-02 1.4184681E-02 -4.9643958E-03 12 4.9578277E+00 -3.5698453E-05 -1.1561707E-03 -7.2168072E-03 3.2519481E-03 13 2.1507746E+00 1.1551640E-05 1.3629847E-04 -6.8963306E-03 4.8104602E-03 14 4.3577719E-01 -1.4514556E-06 -1.4328357E-05 -1.7474362E-04 -2.8722905E-03 15 1.6587169E-01 3.7657059E-07 3.6512599E-06 2.7028447E-05 -1.3762643E-03 2p- 3p- 4p- 1 8.2263682E+03 -5.6705835E-04 2.2889228E-04 -5.9801569E-05 2 1.5952921E+03 -2.5208122E-03 1.0272107E-03 -2.6412120E-04 3 4.6530995E+02 -7.5985879E-03 3.1349526E-03 -8.2311327E-04 4 1.6469220E+02 -1.6706338E-02 7.1981442E-03 -1.8579258E-03 5 6.5035208E+01 -2.4184774E-02 1.1019213E-02 -2.9577875E-03 6 2.7337365E+01 -1.8375974E-02 8.6734895E-03 -2.1822318E-03 7 1.1649478E+01 -4.3952713E-03 -3.8066250E-03 1.1319174E-03 8 4.8374515E+00 -8.3652276E-05 -1.0607198E-02 3.9013637E-03 9 1.9673705E+00 1.2898510E-06 -4.5567236E-03 1.1045159E-03 10 5.0065031E-01 1.1621676E-05 -1.5035740E-04 -3.3311483E-03 11 1.5075992E-01 3.6044474E-06 9.5575565E-06 -1.7772235E-03 2p+ 3p+ 4p+ 1 8.2263682E+03 -4.2548286E-04 1.7149690E-04 -4.4657934E-05 2 1.5952921E+03 -2.1682061E-03 8.8319790E-04 -2.2591942E-04 3 4.6530995E+02 -6.9909902E-03 2.8798496E-03 -7.5225121E-04 4 1.6469220E+02 -1.5973287E-02 6.8732923E-03 -1.7666467E-03 5 6.5035208E+01 -2.3867193E-02 1.0850601E-02 -2.8928972E-03 6 2.7337365E+01 -1.8823151E-02 8.9833492E-03 -2.2686364E-03 7 1.1649478E+01 -4.7925766E-03 -3.2338088E-03 9.6817817E-04 8 4.8374515E+00 -1.3816633E-04 -1.0463357E-02 3.7853621E-03 9 1.9673705E+00 -2.1887224E-05 -4.7871453E-03 1.2728000E-03 10 5.0065031E-01 2.1870982E-06 -1.7489739E-04 -3.1967864E-03 11 1.5075992E-01 -3.7386160E-07 1.2172533E-05 -1.8582801E-03 3d- 1 2.0707572E+02 -8.6200112E-04 2 6.0905390E+01 -3.4215251E-03 3 2.2345541E+01 -7.7226321E-03 4 9.0120576E+00 -1.0304513E-02 5 3.6635560E+00 -7.9525081E-03 6 1.4308534E+00 -2.9556771E-03 7 4.3215895E-01 -2.0735020E-04 3d+ 1 2.0707572E+02 -8.3014620E-04 2 6.0905390E+01 -3.3526098E-03 3 2.2345541E+01 -7.6322628E-03 4 9.0120576E+00 -1.0244738E-02 5 3.6635560E+00 -7.9722163E-03 6 1.4308534E+00 -3.0053561E-03 7 4.3215895E-01 -2.1613647E-04 ** Kr 84 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 4.1409874E+06 1.1874563E-04 -3.8617240E-05 1.5563568E-05 -4.9677483E-06 2 4.8847354E+05 5.9649597E-04 -1.9558064E-04 7.8773063E-05 -2.5145377E-05 3 9.2664030E+04 2.6210147E-03 -8.5890326E-04 3.4700636E-04 -1.1078751E-04 4 2.2777635E+04 1.0393105E-02 -3.4631991E-03 1.3952566E-03 -4.4548387E-04 5 6.6441807E+03 3.6829118E-02 -1.2312674E-02 4.9983198E-03 -1.5966516E-03 6 2.1910986E+03 1.1170483E-01 -3.9716866E-02 1.6097042E-02 -5.1456485E-03 7 7.9272239E+02 2.6779046E-01 -1.0327822E-01 4.2911709E-02 -1.3752722E-02 8 3.0851234E+02 4.1111777E-01 -2.1316533E-01 9.0372890E-02 -2.9111754E-02 9 1.2608342E+02 2.7851125E-01 -1.7428744E-01 8.1984117E-02 -2.6747077E-02 10 4.0366599E+01 3.2454366E-02 4.5717547E-01 -2.9490958E-01 1.0112813E-01 11 1.7272037E+01 -7.1056854E-03 6.4335111E-01 -5.6910781E-01 2.0826285E-01 12 5.3973698E+00 2.7108747E-03 8.5627927E-02 4.9850525E-01 -2.3722954E-01 13 2.3750913E+00 -1.3522100E-03 -1.5536227E-02 7.5816006E-01 -5.4905018E-01 14 5.0339441E-01 3.8266012E-04 3.6526590E-03 4.4993714E-02 6.9610907E-01 15 1.9243731E-01 -1.5816432E-04 -1.5115605E-03 -1.0625781E-02 5.4107705E-01 2p- 3p- 4p- 1 9.0159079E+03 1.6550868E-03 -6.7669166E-04 1.8508754E-04 2 1.7313108E+03 9.4075934E-03 -3.8818719E-03 1.0511563E-03 3 5.0226194E+02 4.5771703E-02 -1.9135738E-02 5.2802463E-03 4 1.7720157E+02 1.6233672E-01 -7.0858909E-02 1.9241782E-02 5 6.9850788E+01 3.7055246E-01 -1.7108864E-01 4.8321930E-02 6 2.9341601E+01 4.3414620E-01 -2.0724067E-01 5.4848562E-02 7 1.2501417E+01 1.6107948E-01 1.3848002E-01 -4.3819722E-02 8 5.2199001E+00 6.2204567E-03 5.9407015E-01 -2.3396632E-01 9 2.1574198E+00 1.8760120E-03 3.9168925E-01 -9.5836706E-02 10 5.7498183E-01 -3.8690224E-04 2.5075572E-02 5.9373915E-01 11 1.7477232E-01 1.2986475E-04 -3.4099150E-03 5.4690233E-01 2p+ 3p+ 4p+ 1 9.0159079E+03 6.2414954E-04 -2.5558895E-04 6.9847463E-05 2 1.7313108E+03 6.7805195E-03 -2.8049400E-03 7.5375711E-04 3 5.0226194E+02 3.9717081E-02 -1.6614058E-02 4.5581288E-03 4 1.7720157E+02 1.5192853E-01 -6.6366021E-02 1.7920461E-02 5 6.9850788E+01 3.6213527E-01 -1.6718239E-01 4.6852436E-02 6 2.9341601E+01 4.4246848E-01 -2.1429484E-01 5.6870173E-02 7 1.2501417E+01 1.7373058E-01 1.1683716E-01 -3.7155730E-02 8 5.2199001E+00 7.6485471E-03 5.8613199E-01 -2.2667041E-01 9 2.1574198E+00 1.9930199E-03 4.1308160E-01 -1.1252705E-01 10 5.7498183E-01 -4.1432919E-04 2.9587536E-02 5.6886870E-01 11 1.7477232E-01 1.3948256E-04 -4.1775289E-03 5.7471242E-01 3d- 1 2.2593951E+02 6.4071793E-03 2 6.6456980E+01 4.5699762E-02 3 2.4428344E+01 1.7043912E-01 4 9.8809353E+00 3.5946242E-01 5 4.0388710E+00 4.3373168E-01 6 1.5881023E+00 2.4704194E-01 7 4.6525124E-01 2.7729927E-02 3d+ 1 2.2593951E+02 5.9591072E-03 2 6.6456980E+01 4.4419838E-02 3 2.4428344E+01 1.6789239E-01 4 9.8809353E+00 3.5694716E-01 5 4.0388710E+00 4.3473248E-01 6 1.5881023E+00 2.5131695E-01 7 4.6525124E-01 2.8848818E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 4.1409874E+06 -3.4264507E-04 1.1079911E-04 -4.4655967E-05 1.4252761E-05 2 4.8847354E+05 -1.2493071E-03 4.0659287E-04 -1.6347479E-04 5.2173064E-05 3 9.2664030E+04 -3.4628640E-03 1.1193507E-03 -4.5173672E-04 1.4419024E-04 4 2.2777635E+04 -8.2434934E-03 2.7092936E-03 -1.0890493E-03 3.4761053E-04 5 6.6441807E+03 -1.7412496E-02 5.7302854E-03 -2.3223589E-03 7.4163181E-04 6 2.1910986E+03 -3.1918230E-02 1.1185111E-02 -4.5238989E-03 1.4456964E-03 7 7.9272239E+02 -4.7252012E-02 1.7973569E-02 -7.4567080E-03 2.3891961E-03 8 3.0851234E+02 -4.5852640E-02 2.3479487E-02 -9.9390494E-03 3.2009406E-03 9 1.2608342E+02 -1.9978286E-02 1.2405353E-02 -5.8344678E-03 1.9034196E-03 10 4.0366599E+01 -1.3199350E-03 -1.8317622E-02 1.1794912E-02 -4.0434967E-03 11 1.7272037E+01 1.8916769E-04 -1.6925883E-02 1.4951822E-02 -5.4709566E-03 12 5.3973698E+00 -4.0326234E-05 -1.2565904E-03 -7.3171449E-03 3.4808557E-03 13 2.3750913E+00 1.3333873E-05 1.5024124E-04 -7.3855604E-03 5.3475723E-03 14 5.0339441E-01 -1.7342380E-06 -1.6024976E-05 -2.0186531E-04 -3.1211678E-03 15 1.9243731E-01 4.4211079E-07 4.0287739E-06 2.9495975E-05 -1.5000893E-03 2p- 3p- 4p- 1 9.0159079E+03 -5.7804796E-04 2.3645745E-04 -6.4954449E-05 2 1.7313108E+03 -2.5752851E-03 1.0634416E-03 -2.8751681E-04 3 5.0226194E+02 -7.7850772E-03 3.2547452E-03 -8.9868349E-04 4 1.7720157E+02 -1.7186381E-02 7.5037767E-03 -2.0371758E-03 5 6.9850788E+01 -2.5000792E-02 1.1549497E-02 -3.2627026E-03 6 2.9341601E+01 -1.9074537E-02 9.1193087E-03 -2.4137253E-03 7 1.2501417E+01 -4.5807345E-03 -4.0012360E-03 1.2648623E-03 8 5.2199001E+00 -8.2502702E-05 -1.1076317E-02 4.3610923E-03 9 2.1574198E+00 1.5186228E-06 -4.6966785E-03 1.1496597E-03 10 5.7498183E-01 1.3092491E-05 -1.5600188E-04 -3.6724907E-03 11 1.7477232E-01 4.2837656E-06 1.1244334E-05 -1.8651081E-03 2p+ 3p+ 4p+ 1 9.0159079E+03 -4.2546579E-04 1.7383846E-04 -4.7537548E-05 2 1.7313108E+03 -2.1923222E-03 9.0524101E-04 -2.4311032E-04 3 5.0226194E+02 -7.1222425E-03 2.9737996E-03 -8.1580364E-04 4 1.7720157E+02 -1.6382446E-02 7.1451841E-03 -1.9288514E-03 5 6.9850788E+01 -2.4647470E-02 1.1363867E-02 -3.1842709E-03 6 2.9341601E+01 -1.9563457E-02 9.4665949E-03 -2.5121543E-03 7 1.2501417E+01 -5.0187656E-03 -3.3643600E-03 1.0696232E-03 8 5.2199001E+00 -1.4254361E-04 -1.0925109E-02 4.2243179E-03 9 2.1574198E+00 -2.3989270E-05 -4.9509496E-03 1.3486107E-03 10 5.7498183E-01 2.5881127E-06 -1.8309507E-04 -3.5192534E-03 11 1.7477232E-01 -4.8340199E-07 1.4256518E-05 -1.9602535E-03 3d- 1 2.2593951E+02 -8.8806151E-04 2 6.6456980E+01 -3.5563494E-03 3 2.4428344E+01 -8.0976264E-03 4 9.8809353E+00 -1.0891041E-02 5 4.0388710E+00 -8.4081144E-03 6 1.5881023E+00 -3.0034797E-03 7 4.6525124E-01 -1.8185040E-04 3d+ 1 2.2593951E+02 -8.5312758E-04 2 6.6456980E+01 -3.4805045E-03 3 2.4428344E+01 -7.9988575E-03 4 9.8809353E+00 -1.0827439E-02 5 4.0388710E+00 -8.4334513E-03 6 1.5881023E+00 -3.0575871E-03 7 4.6525124E-01 -1.8996251E-04 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Ga 69 ** Large component functions ------------------------- 1s 2s 3s 4s 1 2.5339378E+06 1.0802353E-04 -3.4316550E-05 1.3152835E-05 -3.0847518E-06 2 3.0189559E+05 5.9084257E-04 -1.8921148E-04 7.2393396E-05 -1.6964383E-05 3 5.8328565E+04 2.7568214E-03 -8.8019071E-04 3.3833967E-04 -7.9421068E-05 4 1.4613208E+04 1.1272982E-02 -3.6644025E-03 1.4009070E-03 -3.2805839E-04 5 4.3363195E+03 4.0323660E-02 -1.3137962E-02 5.0786582E-03 -1.1938326E-03 6 1.4515728E+03 1.2136178E-01 -4.2333453E-02 1.6267399E-02 -3.8089421E-03 7 5.3216174E+02 2.8331757E-01 -1.0778169E-01 4.2752367E-02 -1.0096089E-02 8 2.0978123E+02 4.1138540E-01 -2.1583858E-01 8.6576565E-02 -2.0344133E-02 9 8.6925370E+01 2.5477258E-01 -1.5478246E-01 7.0830470E-02 -1.7202383E-02 10 2.7823619E+01 2.5928224E-02 4.8969853E-01 -3.0079269E-01 7.5839708E-02 11 1.1739618E+01 -5.1488265E-03 6.2337524E-01 -5.1830286E-01 1.3399784E-01 12 3.3959518E+00 1.6657932E-03 6.7146653E-02 5.9021948E-01 -1.8937295E-01 13 1.3690033E+00 -7.5161454E-04 -1.1452217E-02 6.6904289E-01 -3.5587095E-01 14 2.0161929E-01 1.8385984E-04 2.5807110E-03 2.7574633E-02 6.2460043E-01 15 7.3544566E-02 -8.5217582E-05 -1.1743231E-03 -9.1272865E-03 5.2552276E-01 2p 3p 4p 1 5.1226521E+03 1.1486139E-03 -4.3806376E-04 7.2305268E-05 2 1.0412557E+03 9.4978299E-03 -3.6477242E-03 5.9595237E-04 3 3.1099341E+02 5.0423629E-02 -1.9705851E-02 3.2675546E-03 4 1.1152002E+02 1.7859444E-01 -7.2666257E-02 1.1912791E-02 5 4.4242428E+01 3.9020018E-01 -1.6896262E-01 2.8502964E-02 6 1.8549857E+01 4.2397873E-01 -1.8382709E-01 2.9433601E-02 7 7.6945833E+00 1.3353782E-01 1.7608532E-01 -3.2892265E-02 8 3.1465846E+00 1.7999124E-03 5.8857582E-01 -1.2562983E-01 9 1.1994069E+00 2.1204642E-03 3.8079308E-01 -6.6181545E-02 10 2.3982093E-01 -3.2078688E-04 2.2240733E-02 4.2430740E-01 11 6.5156257E-02 1.1681638E-04 -4.1326763E-03 6.9906829E-01 3d 1 1.2347462E+02 8.3766501E-03 2 3.6083877E+01 5.6293425E-02 3 1.2999978E+01 1.9304848E-01 4 5.0789911E+00 3.6589690E-01 5 1.9506534E+00 4.1406962E-01 6 6.9623184E-01 2.6695509E-01 7 1.9138954E-01 4.4748522E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 2.5339378E+06 3.2463894E-05 -1.0255387E-05 3.9318531E-06 -9.2237682E-07 2 3.0189559E+05 3.3732234E-04 -1.0731880E-04 4.0989320E-05 -9.6011185E-06 3 5.8328565E+04 2.1035370E-03 -6.6411038E-04 2.5511578E-04 -5.9889665E-05 4 1.4613208E+04 9.9050612E-03 -3.1856355E-03 1.2156464E-03 -2.8457412E-04 5 4.3363195E+03 3.8014136E-02 -1.2239309E-02 4.7261254E-03 -1.1108854E-03 6 1.4515728E+03 1.1858090E-01 -4.0924528E-02 1.5702120E-02 -3.6756767E-03 7 5.3216174E+02 2.8191349E-01 -1.0617133E-01 4.2070979E-02 -9.9341054E-03 8 2.0978123E+02 4.1304203E-01 -2.1475044E-01 8.6047899E-02 -2.0216904E-02 9 8.6925370E+01 2.5683514E-01 -1.5522782E-01 7.1026586E-02 -1.7248556E-02 10 2.7823619E+01 2.6167816E-02 4.8908326E-01 -3.0004714E-01 7.5641063E-02 11 1.1739618E+01 -5.1988696E-03 6.2412168E-01 -5.1843160E-01 1.3402564E-01 12 3.3959518E+00 1.6808859E-03 6.7123430E-02 5.9015891E-01 -1.8931837E-01 13 1.3690033E+00 -7.5770555E-04 -1.1395603E-02 6.6913259E-01 -3.5587776E-01 14 2.0161929E-01 1.8484783E-04 2.5412857E-03 2.7580197E-02 6.2459500E-01 15 7.3544566E-02 -8.5377132E-05 -1.1419525E-03 -9.1298220E-03 5.2552950E-01 2p 3p 4p 1 5.1226521E+03 8.5925943E-04 -3.2755906E-04 5.4142872E-05 2 1.0412557E+03 8.8613583E-03 -3.4005642E-03 5.5530925E-04 3 3.1099341E+02 4.9224602E-02 -1.9221926E-02 3.1875249E-03 4 1.1152002E+02 1.7711682E-01 -7.2018260E-02 1.1805104E-02 5 4.4242428E+01 3.8903758E-01 -1.6838531E-01 2.8405247E-02 6 1.8549857E+01 4.2353465E-01 -1.8363785E-01 2.9403883E-02 7 7.6945833E+00 1.3307200E-01 1.7605742E-01 -3.2880022E-02 8 3.1465846E+00 1.3843038E-03 5.8861260E-01 -1.2562556E-01 9 1.1994069E+00 1.6104162E-03 3.8087086E-01 -6.6195302E-02 10 2.3982093E-01 -7.7978907E-04 2.2283257E-02 4.2428949E-01 11 6.5156257E-02 -1.3187096E-04 -4.1112673E-03 6.9906183E-01 3d 1 1.2347462E+02 8.2529338E-03 2 3.6083877E+01 5.6082446E-02 3 1.2999978E+01 1.9279171E-01 4 5.0789911E+00 3.6574586E-01 5 1.9506534E+00 4.1398896E-01 6 6.9623184E-01 2.6692865E-01 7 1.9138954E-01 4.4729087E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 2.5339378E+06 2.2749424E-04 -7.2434617E-05 2.7739570E-05 -6.5346892E-06 2 3.0189559E+05 8.9739224E-04 -2.8760447E-04 1.1027183E-04 -2.5727622E-05 3 5.8328565E+04 3.3136934E-03 -1.0474467E-03 4.0247707E-04 -9.4767147E-05 4 1.4613208E+04 1.2227839E-02 -3.9512014E-03 1.5113909E-03 -3.5324336E-04 5 4.3363195E+03 4.2105276E-02 -1.3646008E-02 5.2754163E-03 -1.2416183E-03 6 1.4515728E+03 1.2431601E-01 -4.3321520E-02 1.6639192E-02 -3.8916611E-03 7 5.3216174E+02 2.8650588E-01 -1.0900274E-01 4.3244520E-02 -1.0216817E-02 8 2.0978123E+02 4.1247045E-01 -2.1711598E-01 8.7154716E-02 -2.0479611E-02 9 8.6925370E+01 2.5395055E-01 -1.5443068E-01 7.0733803E-02 -1.7183303E-02 10 2.7823619E+01 2.5676739E-02 4.9055808E-01 -3.0133285E-01 7.5980139E-02 11 1.1739618E+01 -5.2110061E-03 6.2332249E-01 -5.1834280E-01 1.3401012E-01 12 3.3959518E+00 1.6796556E-03 6.7057630E-02 5.9041505E-01 -1.8943260E-01 13 1.3690033E+00 -7.5839240E-04 -1.1451441E-02 6.6901114E-01 -3.5586819E-01 14 2.0161929E-01 1.8425888E-04 2.5824250E-03 2.7570067E-02 6.2461012E-01 15 7.3544566E-02 -8.5692695E-05 -1.1750314E-03 -9.1280090E-03 5.2552061E-01 2p 3p 4p 1 5.1226521E+03 1.1865720E-03 -4.5157261E-04 7.4667868E-05 2 1.0412557E+03 9.6404181E-03 -3.7007924E-03 6.0426092E-04 3 3.1099341E+02 5.0816302E-02 -1.9854987E-02 3.2928013E-03 4 1.1152002E+02 1.7924494E-01 -7.2935391E-02 1.1956179E-02 5 4.4242428E+01 3.9075104E-01 -1.6922641E-01 2.8549226E-02 6 1.8549857E+01 4.2406376E-01 -1.8389007E-01 2.9442514E-02 7 7.6945833E+00 1.3345928E-01 1.7621826E-01 -3.2914260E-02 8 3.1465846E+00 1.7942649E-03 5.8863093E-01 -1.2564493E-01 9 1.1994069E+00 2.1189915E-03 3.8078405E-01 -6.6178848E-02 10 2.3982093E-01 -3.2057404E-04 2.2238670E-02 4.2431196E-01 11 6.5156257E-02 1.1675029E-04 -4.1326943E-03 6.9906866E-01 3d 1 1.2347462E+02 8.4121731E-03 2 3.6083877E+01 5.6379905E-02 3 1.2999978E+01 1.9316100E-01 4 5.0789911E+00 3.6596531E-01 5 1.9506534E+00 4.1408931E-01 6 6.9623184E-01 2.6695598E-01 7 1.9138954E-01 4.4747860E-02 ** Ge 74 ** Large component functions ------------------------- 1s 2s 3s 4s 1 2.8175173E+06 1.0968122E-04 -3.5017266E-05 1.3560468E-05 -3.5033575E-06 2 3.3473037E+05 5.8913338E-04 -1.8961247E-04 7.3320448E-05 -1.8931102E-05 3 6.4402606E+04 2.7166429E-03 -8.7215096E-04 3.3867458E-04 -8.7559023E-05 4 1.6069168E+04 1.1047768E-02 -3.6099166E-03 1.3951581E-03 -3.6005826E-04 5 4.7513554E+03 3.9469852E-02 -1.2928631E-02 5.0475843E-03 -1.3065301E-03 6 1.5856341E+03 1.1906094E-01 -4.1691596E-02 1.6199538E-02 -4.1815458E-03 7 5.7974908E+02 2.7972556E-01 -1.0668861E-01 4.2712337E-02 -1.1103016E-02 8 2.2793794E+02 4.1153546E-01 -2.1523921E-01 8.7355048E-02 -2.2653088E-02 9 9.4165431E+01 2.6032457E-01 -1.5947538E-01 7.3261975E-02 -1.9529749E-02 10 3.0123898E+01 2.7316225E-02 4.8268401E-01 -2.9921648E-01 8.3086995E-02 11 1.2748988E+01 -5.5610141E-03 6.2793590E-01 -5.2911436E-01 1.5206792E-01 12 3.7562490E+00 1.8743381E-03 7.1070595E-02 5.6752713E-01 -2.0416205E-01 13 1.5461753E+00 -8.6880686E-04 -1.2351065E-02 6.9090213E-01 -4.0553464E-01 14 2.5478689E-01 2.2482862E-04 2.8793745E-03 3.1427124E-02 6.5103919E-01 15 9.4605272E-02 -1.0160996E-04 -1.2803332E-03 -9.6454654E-03 5.2047831E-01 2p 3p 4p 1 5.8318413E+03 1.0826381E-03 -4.1895618E-04 8.2513138E-05 2 1.1709342E+03 8.9163256E-03 -3.4785233E-03 6.7630193E-04 3 3.4765990E+02 4.7728781E-02 -1.8909559E-02 3.7443293E-03 4 1.2427841E+02 1.7140184E-01 -7.0784210E-02 1.3805824E-02 5 4.9266501E+01 3.8237796E-01 -1.6756329E-01 3.3822997E-02 6 2.0682780E+01 4.2916353E-01 -1.9157561E-01 3.6395368E-02 7 8.6697716E+00 1.4460123E-01 1.5676996E-01 -3.4568287E-02 8 3.5576107E+00 3.4957229E-03 5.8753514E-01 -1.5400552E-01 9 1.3783228E+00 2.0303317E-03 3.9402785E-01 -7.8443234E-02 10 2.9396632E-01 -3.2965916E-04 2.4125153E-02 4.8853045E-01 11 8.4171224E-02 1.1895414E-04 -4.2738072E-03 6.3903658E-01 3d 1 1.4282894E+02 7.6531762E-03 2 4.1853221E+01 5.2674399E-02 3 1.5167003E+01 1.8536609E-01 4 5.9878113E+00 3.6294617E-01 5 2.3428606E+00 4.1966587E-01 6 8.6207042E-01 2.6345429E-01 7 2.4355143E-01 3.9621146E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 2.8175173E+06 3.1040130E-05 -9.8542795E-06 3.8169630E-06 -9.8629334E-07 2 3.3473037E+05 3.2425273E-04 -1.0365892E-04 4.0013790E-05 -1.0327482E-05 3 6.4402606E+04 2.0316173E-03 -6.4461388E-04 2.5013248E-04 -6.4668575E-05 4 1.6069168E+04 9.6075532E-03 -3.1041404E-03 1.1973947E-03 -3.0891391E-04 5 4.7513554E+03 3.7024910E-02 -1.1975629E-02 4.6699183E-03 -1.2086390E-03 6 1.5856341E+03 1.1608703E-01 -4.0189601E-02 1.5590645E-02 -4.0233441E-03 7 5.7974908E+02 2.7816810E-01 -1.0495627E-01 4.1972418E-02 -1.0909220E-02 8 2.2793794E+02 4.1325318E-01 -2.1404816E-01 8.6771285E-02 -2.2498058E-02 9 9.4165431E+01 2.6256723E-01 -1.5993804E-01 7.3466270E-02 -1.9582833E-02 10 3.0123898E+01 2.7587373E-02 4.8200439E-01 -2.9839822E-01 8.2846141E-02 11 1.2748988E+01 -5.6190592E-03 6.2874625E-01 -5.2925184E-01 1.5209934E-01 12 3.7562490E+00 1.8927442E-03 7.1043845E-02 5.6745502E-01 -2.0409215E-01 13 1.5461753E+00 -8.7655350E-04 -1.2285012E-02 6.9100209E-01 -4.0554201E-01 14 2.5478689E-01 2.2627908E-04 2.8323656E-03 3.1436241E-02 6.5103193E-01 15 9.4605272E-02 -1.0193520E-04 -1.2426604E-03 -9.6500651E-03 5.2048766E-01 2p 3p 4p 1 5.8318413E+03 7.8602257E-04 -3.0398217E-04 5.9988225E-05 2 1.1709342E+03 8.2519808E-03 -3.2167713E-03 6.2500643E-04 3 3.4765990E+02 4.6468730E-02 -1.8394095E-02 3.6426736E-03 4 1.2427841E+02 1.6981480E-01 -7.0079516E-02 1.3666200E-02 5 4.9266501E+01 3.8110460E-01 -1.6692356E-01 3.3693623E-02 6 2.0682780E+01 4.2866984E-01 -1.9135269E-01 3.6353408E-02 7 8.6697716E+00 1.4411449E-01 1.5673679E-01 -3.4551460E-02 8 3.5576107E+00 3.0431013E-03 5.8757038E-01 -1.5399698E-01 9 1.3783228E+00 1.4891202E-03 3.9411400E-01 -7.8461836E-02 10 2.9396632E-01 -8.1236221E-04 2.4170063E-02 4.8850674E-01 11 8.4171224E-02 -1.6266254E-04 -4.2498638E-03 6.3902801E-01 3d 1 1.4282894E+02 7.5231212E-03 2 4.1853221E+01 5.2443653E-02 3 1.5167003E+01 1.8507612E-01 4 5.9878113E+00 3.6276758E-01 5 2.3428606E+00 4.1957144E-01 6 8.6207042E-01 2.6342342E-01 7 2.4355143E-01 3.9597206E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 2.8175173E+06 2.3444731E-04 -7.5087683E-05 2.9039952E-05 -7.5357801E-06 2 3.3473037E+05 9.1526243E-04 -2.9497674E-04 1.1435889E-04 -2.9397744E-05 3 6.4402606E+04 3.3195636E-03 -1.0560781E-03 4.0977299E-04 -1.0628086E-04 4 1.6069168E+04 1.2076742E-02 -3.9226542E-03 1.5173706E-03 -3.9077114E-04 5 4.7513554E+03 4.1351885E-02 -1.3472223E-02 5.2594832E-03 -1.3633230E-03 6 1.5856341E+03 1.2217899E-01 -4.2736902E-02 1.6598731E-02 -4.2791876E-03 7 5.7974908E+02 2.8313740E-01 -1.0799631E-01 4.3242043E-02 -1.1246217E-02 8 2.2793794E+02 4.1275974E-01 -2.1661957E-01 8.7988946E-02 -2.2817094E-02 9 9.4165431E+01 2.5945756E-01 -1.5912384E-01 7.3164847E-02 -1.9508851E-02 10 3.0123898E+01 2.7036536E-02 4.8361529E-01 -2.9980091E-01 8.3254569E-02 11 1.2748988E+01 -5.6282059E-03 6.2788601E-01 -5.2916866E-01 1.5208654E-01 12 3.7562490E+00 1.8898531E-03 7.0971517E-02 5.6774534E-01 -2.0423626E-01 13 1.5461753E+00 -8.7650750E-04 -1.2350638E-02 6.9086891E-01 -4.0553232E-01 14 2.5478689E-01 2.2530669E-04 2.8815820E-03 3.1420719E-02 6.5105259E-01 15 9.4605272E-02 -1.0217299E-04 -1.2812640E-03 -9.6460265E-03 5.2047527E-01 2p 3p 4p 1 5.8318413E+03 1.1221288E-03 -4.3316810E-04 8.5523057E-05 2 1.1709342E+03 9.0624945E-03 -3.5339503E-03 6.8651022E-04 3 3.4765990E+02 4.8136456E-02 -1.9066051E-02 3.7761654E-03 4 1.2427841E+02 1.7209319E-01 -7.1074646E-02 1.3861243E-02 5 4.9266501E+01 3.8298560E-01 -1.6785500E-01 3.3884571E-02 6 2.0682780E+01 4.2927363E-01 -1.9165797E-01 3.6409084E-02 7 8.6697716E+00 1.4451365E-01 1.5691510E-01 -3.4596098E-02 8 3.5576107E+00 3.4883675E-03 5.8760134E-01 -1.5402803E-01 9 1.3783228E+00 2.0284490E-03 3.9401793E-01 -7.8438977E-02 10 2.9396632E-01 -3.2935797E-04 2.4122415E-02 4.8853706E-01 11 8.4171224E-02 1.1885787E-04 -4.2738065E-03 6.3903664E-01 3d 1 1.4282894E+02 7.6898181E-03 2 4.1853221E+01 5.2767534E-02 3 1.5167003E+01 1.8549282E-01 4 5.9878113E+00 3.6302842E-01 5 2.3428606E+00 4.1969060E-01 6 8.6207042E-01 2.6345492E-01 7 2.4355143E-01 3.9620276E-02 ** As 75 ** Large component functions ------------------------- 1s 2s 3s 4s 1 3.1243334E+06 1.1150418E-04 -3.5771047E-05 1.3996784E-05 -3.8849899E-06 2 3.7008937E+05 5.8857487E-04 -1.9035204E-04 7.4392863E-05 -2.0640703E-05 3 7.0907383E+04 2.6822130E-03 -8.6570581E-04 3.3963849E-04 -9.4323957E-05 4 1.7619521E+04 1.0845468E-02 -3.5617762E-03 1.3915868E-03 -3.8600265E-04 5 5.1909618E+03 3.8690755E-02 -1.2739853E-02 5.0241661E-03 -1.3966918E-03 6 1.7269528E+03 1.1694287E-01 -4.1106367E-02 1.6149678E-02 -4.4818443E-03 7 6.2969403E+02 2.7637744E-01 -1.0568927E-01 4.2715396E-02 -1.1921782E-02 8 2.4691683E+02 4.1158201E-01 -2.1466727E-01 8.8135558E-02 -2.4595300E-02 9 1.0170796E+02 2.6547842E-01 -1.6376399E-01 7.5616828E-02 -2.1590113E-02 10 3.2528466E+01 2.8670677E-02 4.7587673E-01 -2.9788429E-01 8.8848437E-02 11 1.3807231E+01 -5.9667548E-03 6.3222280E-01 -5.3971760E-01 1.6807897E-01 12 4.1370645E+00 2.0858867E-03 7.4906499E-02 5.4724533E-01 -2.1529154E-01 13 1.7359875E+00 -9.8917507E-04 -1.3210521E-02 7.1054497E-01 -4.4815564E-01 14 3.1149420E-01 2.6543073E-04 3.1251958E-03 3.5082257E-02 6.6754557E-01 15 1.1697081E-01 -1.1703224E-04 -1.3601492E-03 -1.0019657E-02 5.2307131E-01 2p 3p 4p 1 6.6086638E+03 1.0262531E-03 -4.0292344E-04 8.9494567E-05 2 1.3107309E+03 8.4082272E-03 -3.3311949E-03 7.3005368E-04 3 3.8681121E+02 4.5345237E-02 -1.8212814E-02 4.0686714E-03 4 1.3781978E+02 1.6492713E-01 -6.9112823E-02 1.5197319E-02 5 5.4579618E+01 3.7503087E-01 -1.6636477E-01 3.7914108E-02 6 2.2935656E+01 4.3340416E-01 -1.9848951E-01 4.2618506E-02 7 9.6959046E+00 1.5501988E-01 1.3986577E-01 -3.5015662E-02 8 3.9922459E+00 5.2105116E-03 5.8593940E-01 -1.7631809E-01 9 1.5721764E+00 1.9363712E-03 4.0507343E-01 -9.1038883E-02 10 3.5909732E-01 -3.3364808E-04 2.6254873E-02 5.2099430E-01 11 1.0528574E-01 1.1553408E-04 -4.1923433E-03 6.1095725E-01 3d 1 1.6339973E+02 7.0595171E-03 2 4.7969964E+01 4.9612361E-02 3 1.7469386E+01 1.7856615E-01 4 6.9563694E+00 3.5970097E-01 5 2.7639816E+00 4.2417348E-01 6 1.0422071E+00 2.6158633E-01 7 3.0271319E-01 3.6951437E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 3.1243334E+06 2.9727432E-05 -9.4828729E-06 3.7111760E-06 -1.0301982E-06 2 3.7008937E+05 3.1212474E-04 -1.0024754E-04 3.9110420E-05 -1.0847801E-05 3 7.0907383E+04 1.9647658E-03 -6.2642381E-04 2.4555801E-04 -6.8192488E-05 4 1.7619521E+04 9.3311516E-03 -3.0282281E-03 1.1807698E-03 -3.2741663E-04 5 5.1909618E+03 3.6106567E-02 -1.1730812E-02 4.6201831E-03 -1.2841869E-03 6 1.7269528E+03 1.1376965E-01 -3.9508198E-02 1.5495029E-02 -4.2990264E-03 7 6.2969403E+02 2.7466007E-01 -1.0383039E-01 4.1913792E-02 -1.1696177E-02 8 2.4691683E+02 4.1336016E-01 -2.1336907E-01 8.7493572E-02 -2.4411837E-02 9 1.0170796E+02 2.6790763E-01 -1.6424357E-01 7.5829106E-02 -2.1649472E-02 10 3.2528466E+01 2.8975621E-02 4.7512954E-01 -2.9698878E-01 8.8564485E-02 11 1.3807231E+01 -6.0334949E-03 6.3309957E-01 -5.3986393E-01 1.6811335E-01 12 4.1370645E+00 2.1080200E-03 7.4876118E-02 5.4716029E-01 -2.1520484E-01 13 1.7359875E+00 -9.9882285E-04 -1.3134310E-02 7.1065620E-01 -4.4816360E-01 14 3.1149420E-01 2.6742369E-04 3.0705037E-03 3.5095348E-02 6.6753625E-01 15 1.1697081E-01 -1.1755492E-04 -1.3172870E-03 -1.0026452E-02 5.2308346E-01 2p 3p 4p 1 6.6086638E+03 7.2224801E-04 -2.8334172E-04 6.3077662E-05 2 1.3107309E+03 7.7153506E-03 -3.0542572E-03 6.6885707E-04 3 3.8681121E+02 4.4022693E-02 -1.7664455E-02 3.9466959E-03 4 1.3781978E+02 1.6322770E-01 -6.8348786E-02 1.5026526E-02 5 5.4579618E+01 3.7364246E-01 -1.6565891E-01 3.7752891E-02 6 2.2935656E+01 4.3285677E-01 -1.9823007E-01 4.2563001E-02 7 9.6959046E+00 1.5451182E-01 1.3982708E-01 -3.4993852E-02 8 3.9922459E+00 4.7195276E-03 5.8597262E-01 -1.7630433E-01 9 1.5721764E+00 1.3660268E-03 4.0516828E-01 -9.1062286E-02 10 3.5909732E-01 -8.3896270E-04 2.6302122E-02 5.2096505E-01 11 1.0528574E-01 -2.0852460E-04 -4.1650970E-03 6.1094589E-01 3d 1 1.6339973E+02 6.9230281E-03 2 4.7969964E+01 4.9361680E-02 3 1.7469386E+01 1.7824209E-01 4 6.9563694E+00 3.5949318E-01 5 2.7639816E+00 4.2406441E-01 6 1.0422071E+00 2.6155088E-01 7 3.0271319E-01 3.6922634E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 3.1243334E+06 2.4159881E-04 -7.7813749E-05 3.0396879E-05 -8.4740036E-06 2 3.7008937E+05 9.3427645E-04 -3.0272780E-04 1.1866221E-04 -3.2780746E-05 3 7.0907383E+04 3.3319540E-03 -1.0666865E-03 4.1801300E-04 -1.1647513E-04 4 1.7619521E+04 1.1951851E-02 -3.9018551E-03 1.5262667E-03 -4.2240081E-04 5 5.1909618E+03 4.0678028E-02 -1.3321112E-02 5.2524547E-03 -1.4625066E-03 6 1.7269528E+03 1.2022900E-01 -4.2210926E-02 1.6577518E-02 -4.5941390E-03 7 6.2969403E+02 2.8001871E-01 -1.0708642E-01 4.3284680E-02 -1.2087096E-02 8 2.4691683E+02 4.1295235E-01 -2.1615398E-01 8.8827718E-02 -2.4788170E-02 9 1.0170796E+02 2.6456688E-01 -1.6341405E-01 7.5520121E-02 -2.1568006E-02 10 3.2528466E+01 2.8361236E-02 4.7688218E-01 -2.9851543E-01 8.9043033E-02 11 1.3807231E+01 -6.0391305E-03 6.3217675E-01 -5.3978775E-01 1.6810509E-01 12 4.1370645E+00 2.1031232E-03 7.4796667E-02 5.4748782E-01 -2.1538122E-01 13 1.7359875E+00 -9.9784190E-04 -1.3210485E-02 7.1051042E-01 -4.4815398E-01 14 3.1149420E-01 2.6597833E-04 3.1279395E-03 3.5073713E-02 6.6756304E-01 15 1.1697081E-01 -1.1767606E-04 -1.3613217E-03 -1.0019984E-02 5.2306734E-01 2p 3p 4p 1 6.6086638E+03 1.0673662E-03 -4.1790253E-04 9.3080078E-05 2 1.3107309E+03 8.5583059E-03 -3.3891372E-03 7.4204481E-04 3 3.8681121E+02 4.5768238E-02 -1.8377002E-02 4.1064232E-03 4 1.3781978E+02 1.6565999E-01 -6.9425267E-02 1.5264443E-02 5 5.4579618E+01 3.7569703E-01 -1.6668603E-01 3.7990742E-02 6 2.2935656E+01 4.3354141E-01 -1.9859275E-01 4.2638365E-02 7 9.6959046E+00 1.5492334E-01 1.4002346E-01 -3.5049483E-02 8 3.9922459E+00 5.2011651E-03 5.8601758E-01 -1.7634844E-01 9 1.5721764E+00 1.9340305E-03 4.0506263E-01 -9.1033101E-02 10 3.5909732E-01 -3.3324181E-04 2.6251301E-02 5.2100308E-01 11 1.0528574E-01 1.1540316E-04 -4.1923063E-03 6.1095707E-01 3d 1 1.6339973E+02 7.0973157E-03 2 4.7969964E+01 4.9712123E-02 3 1.7469386E+01 1.7870728E-01 4 6.9563694E+00 3.5979790E-01 5 2.7639816E+00 4.2420380E-01 6 1.0422071E+00 2.6158668E-01 7 3.0271319E-01 3.6950337E-02 ** Se 80 ** Large component functions ------------------------- 1s 2s 3s 4s 1 3.4418289E+06 1.1373738E-04 -3.6658277E-05 1.4490880E-05 -4.2545967E-06 2 4.0706814E+05 5.9016888E-04 -1.9176695E-04 7.5729993E-05 -2.2230039E-05 3 7.7724485E+04 2.6570064E-03 -8.6203531E-04 3.4163382E-04 -1.0034892E-04 4 1.9242613E+04 1.0676463E-02 -3.5236578E-03 1.3913935E-03 -4.0840186E-04 5 5.6502473E+03 3.8012698E-02 -1.2581239E-02 5.0112012E-03 -1.4731593E-03 6 1.8742536E+03 1.1505912E-01 -4.0599524E-02 1.6123508E-02 -4.7361326E-03 7 6.8163116E+02 2.7333237E-01 -1.0481664E-01 4.2765302E-02 -1.2618473E-02 8 2.6660898E+02 4.1150329E-01 -2.1414474E-01 8.8910382E-02 -2.6283113E-02 9 1.0952284E+02 2.7012408E-01 -1.6757962E-01 7.7836505E-02 -2.3448825E-02 10 3.5034690E+01 2.9962462E-02 4.6940287E-01 -2.9679422E-01 9.3625672E-02 11 1.4913074E+01 -6.3551354E-03 6.3616741E-01 -5.4992506E-01 1.8258224E-01 12 4.5376170E+00 2.2948689E-03 7.8605993E-02 5.2920149E-01 -2.2408360E-01 13 1.9376206E+00 -1.1096552E-03 -1.4023855E-02 7.2811607E-01 -4.8561323E-01 14 3.7182040E-01 3.0512782E-04 3.3300508E-03 3.8552477E-02 6.7932112E-01 15 1.4072142E-01 -1.3144778E-04 -1.4218814E-03 -1.0290651E-02 5.2843693E-01 2p 3p 4p 1 7.4146984E+03 9.8541706E-04 -3.9240095E-04 9.5232377E-05 2 1.4535510E+03 8.0246638E-03 -3.2264738E-03 7.7252027E-04 3 4.2640806E+02 4.3539177E-02 -1.7726812E-02 4.3283566E-03 4 1.5142274E+02 1.6003094E-01 -6.8017982E-02 1.6343682E-02 5 5.9888667E+01 3.6946511E-01 -1.6600035E-01 4.1374153E-02 6 2.5177368E+01 4.3644187E-01 -2.0411493E-01 4.7993850E-02 7 1.0701263E+01 1.6295454E-01 1.2846521E-01 -3.5470819E-02 8 4.4231956E+00 6.5257392E-03 5.8517670E-01 -1.9557392E-01 9 1.7702028E+00 1.8737358E-03 4.1105841E-01 -1.0061072E-01 10 4.2839630E-01 -3.4316159E-04 2.7860999E-02 5.4361644E-01 11 1.2754023E-01 1.1255883E-04 -3.9592510E-03 5.9249839E-01 3d 1 1.8480981E+02 6.5929279E-03 2 5.4319130E+01 4.7161214E-02 3 1.9861976E+01 1.7302249E-01 4 7.9644261E+00 3.5693741E-01 5 3.2042973E+00 4.2794658E-01 6 1.2319115E+00 2.6001520E-01 7 3.6572097E-01 3.5039648E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 3.4418289E+06 2.8609622E-05 -9.1688514E-06 3.6248520E-06 -1.0643222E-06 2 4.0706814E+05 3.0159985E-04 -9.7306293E-05 3.8360026E-05 -1.1257143E-05 3 7.7724485E+04 1.9058400E-03 -6.1049977E-04 2.4172502E-04 -7.0994298E-05 4 1.9242613E+04 9.0854478E-03 -2.9612462E-03 1.1668782E-03 -3.4239166E-04 5 5.6502473E+03 3.5284822E-02 -1.1514076E-02 4.5796241E-03 -1.3460173E-03 6 1.8742536E+03 1.1168080E-01 -3.8901826E-02 1.5420952E-02 -4.5285157E-03 7 6.8163116E+02 2.7145054E-01 -1.0282689E-01 4.1899039E-02 -1.2360533E-02 8 2.6660898E+02 4.1334260E-01 -2.1273594E-01 8.8207453E-02 -2.6070322E-02 9 1.0952284E+02 2.7274513E-01 -1.6807624E-01 7.8056826E-02 -2.3514091E-02 10 3.5034690E+01 3.0303154E-02 4.6858535E-01 -2.9581718E-01 9.3297143E-02 11 1.4913074E+01 -6.4311655E-03 6.3711286E-01 -5.5008028E-01 1.8261905E-01 12 4.5376170E+00 2.3211154E-03 7.8572029E-02 5.2910211E-01 -2.2397842E-01 13 1.9376206E+00 -1.1214422E-03 -1.3936914E-02 7.2823958E-01 -4.8562192E-01 14 3.7182040E-01 3.0774380E-04 3.2675639E-03 3.8569861E-02 6.7930953E-01 15 1.4072142E-01 -1.3220042E-04 -1.3738981E-03 -1.0299701E-02 5.2845208E-01 2p 3p 4p 1 7.4146984E+03 6.7254138E-04 -2.6756614E-04 6.5100177E-05 2 1.4535510E+03 7.3000801E-03 -2.9327933E-03 7.0160910E-04 3 4.2640806E+02 4.2148770E-02 -1.7142568E-02 4.1863235E-03 4 1.5142274E+02 1.5821464E-01 -6.7191063E-02 1.6141588E-02 5 5.9888667E+01 3.6796072E-01 -1.6522583E-01 4.1180584E-02 6 2.5177368E+01 4.3584016E-01 -2.0381942E-01 4.7924383E-02 7 1.0701263E+01 1.6242242E-01 1.2842028E-01 -3.5443482E-02 8 4.4231956E+00 5.9975689E-03 5.8520828E-01 -1.9555422E-01 9 1.7702028E+00 1.2739020E-03 4.1116216E-01 -1.0063923E-01 10 4.2839630E-01 -8.7240491E-04 2.7910646E-02 5.4358173E-01 11 1.2754023E-01 -2.5520003E-04 -3.9286665E-03 5.9248389E-01 3d 1 1.8480981E+02 6.4495541E-03 2 5.4319130E+01 4.6889987E-02 3 1.9861976E+01 1.7266327E-01 4 7.9644261E+00 3.5669911E-01 5 3.2042973E+00 4.2782225E-01 6 1.2319115E+00 2.5997506E-01 7 3.6572097E-01 3.5005691E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 3.4418289E+06 2.4938613E-04 -8.0755918E-05 3.1860583E-05 -9.3946983E-06 2 4.0706814E+05 9.5574017E-04 -3.1129293E-04 1.2333120E-04 -3.6048465E-05 3 7.7724485E+04 3.3545739E-03 -1.0805082E-03 4.2760871E-04 -1.2603027E-04 4 1.9242613E+04 1.1863838E-02 -3.8925684E-03 1.5392994E-03 -4.5072499E-04 5 5.6502473E+03 4.0110892E-02 -1.3202568E-02 5.2572193E-03 -1.5482447E-03 6 1.8742536E+03 1.1851824E-01 -4.1765736E-02 1.6581312E-02 -4.8631471E-03 7 6.8163116E+02 2.7720801E-01 -1.0630602E-01 4.3376134E-02 -1.2806000E-02 8 2.6660898E+02 4.1302461E-01 -2.1574065E-01 8.9662954E-02 -2.6505475E-02 9 1.0952284E+02 2.6916840E-01 -1.6723205E-01 7.7740925E-02 -2.3426004E-02 10 3.5034690E+01 2.9621929E-02 4.7048476E-01 -2.9747446E-01 9.3847682E-02 11 1.4913074E+01 -6.4328466E-03 6.3612611E-01 -5.5001243E-01 1.8261697E-01 12 4.5376170E+00 2.3138705E-03 7.8484733E-02 5.2946982E-01 -2.2418978E-01 13 1.9376206E+00 -1.1193202E-03 -1.4024243E-02 7.2808033E-01 -4.8561243E-01 14 3.7182040E-01 3.0573483E-04 3.3333669E-03 3.8541522E-02 6.7934307E-01 15 1.4072142E-01 -1.3216619E-04 -1.4233121E-03 -1.0290689E-02 5.2843197E-01 2p 3p 4p 1 7.4146984E+03 1.0284549E-03 -4.0830153E-04 9.9392805E-05 2 1.4535510E+03 8.1798437E-03 -3.2873779E-03 7.8626364E-04 3 4.2640806E+02 4.3979729E-02 -1.7899859E-02 4.3718951E-03 4 1.5142274E+02 1.6080755E-01 -6.8353737E-02 1.6422441E-02 5 5.9888667E+01 3.7018983E-01 -1.6635263E-01 4.1466093E-02 6 2.5177368E+01 4.3660490E-01 -2.0423797E-01 4.8020169E-02 7 1.0701263E+01 1.6284935E-01 1.2863628E-01 -3.5510791E-02 8 4.4231956E+00 6.5144302E-03 5.8526664E-01 -1.9561259E-01 9 1.7702028E+00 1.8709360E-03 4.1104654E-01 -1.0060315E-01 10 4.2839630E-01 -3.4264522E-04 2.7856553E-02 5.4362751E-01 11 1.2754023E-01 1.1239264E-04 -3.9591796E-03 5.9249797E-01 3d 1 1.8480981E+02 6.6320405E-03 2 5.4319130E+01 4.7267802E-02 3 1.9861976E+01 1.7317838E-01 4 7.9644261E+00 3.5704965E-01 5 3.2042973E+00 4.2798289E-01 6 1.2319115E+00 2.6001518E-01 7 3.6572097E-01 3.5038306E-02 ** Br 79 ** Large component functions ------------------------- 1s 2s 3s 4s 1 3.7895813E+06 1.1600005E-04 -3.7557658E-05 1.4993661E-05 -4.6075478E-06 2 4.4717799E+05 5.9218666E-04 -1.9330349E-04 7.7108558E-05 -2.3694029E-05 3 8.5061721E+04 2.6344027E-03 -8.5903583E-04 3.4379984E-04 -1.0568410E-04 4 2.0977397E+04 1.0518886E-02 -3.4884816E-03 1.3917011E-03 -4.2767858E-04 5 6.1380826E+03 3.7374312E-02 -1.2432622E-02 5.0001311E-03 -1.5380681E-03 6 2.0298456E+03 1.1327691E-01 -4.0122115E-02 1.6100345E-02 -4.9526020E-03 7 7.3621983E+02 2.7042836E-01 -1.0399104E-01 4.2822247E-02 -1.3218246E-02 8 2.8721282E+02 4.1136657E-01 -2.1363345E-01 8.9652369E-02 -2.7773219E-02 9 1.1766792E+02 2.7454375E-01 -1.7113775E-01 7.9985023E-02 -2.5166941E-02 10 3.7649015E+01 3.1240151E-02 4.6312272E-01 -2.9577771E-01 9.7649544E-02 11 1.6068678E+01 -6.7405534E-03 6.3991012E-01 -5.5976035E-01 1.9591622E-01 12 4.9578277E+00 2.5057908E-03 8.2189582E-02 5.1301863E-01 -2.3122726E-01 13 2.1507746E+00 -1.2320412E-03 -1.4800943E-02 7.4392865E-01 -5.1901197E-01 14 4.3577719E-01 3.4455097E-04 3.5043528E-03 4.1851508E-02 6.8852878E-01 15 1.6587169E-01 -1.4527336E-04 -1.4714772E-03 -1.0486402E-02 5.3467497E-01 2p 3p 4p 1 8.2263682E+03 9.5970154E-04 -3.8741818E-04 1.0070802E-04 2 1.5952921E+03 7.7633736E-03 -3.1653285E-03 8.1180184E-04 3 4.6530995E+02 4.2316414E-02 -1.7460864E-02 4.5678553E-03 4 1.6469220E+02 1.5681272E-01 -6.7565539E-02 1.7393943E-02 5 6.5035208E+01 3.6602560E-01 -1.6663800E-01 4.4525825E-02 6 2.7337365E+01 4.3852095E-01 -2.0859010E-01 5.2618195E-02 7 1.1649478E+01 1.6790230E-01 1.2296464E-01 -3.6732271E-02 8 4.8374515E+00 7.2321975E-03 5.8587549E-01 -2.1313719E-01 9 1.9673705E+00 1.8715514E-03 4.1153916E-01 -1.0642312E-01 10 5.0065031E-01 -3.6852921E-04 2.8784348E-02 5.6162157E-01 11 1.5075992E-01 1.1383007E-04 -3.5929310E-03 5.7816390E-01 3d 1 2.0707572E+02 6.2180057E-03 2 6.0905390E+01 4.5159694E-02 3 2.2345541E+01 1.6844429E-01 4 9.0120576E+00 3.5461631E-01 5 3.6635560E+00 4.3118499E-01 6 1.4308534E+00 2.5857632E-01 7 4.3215895E-01 3.3533446E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 3.7895813E+06 2.7530163E-05 -8.8629993E-06 3.5385279E-06 -1.0873713E-06 2 4.4717799E+05 2.9143048E-04 -9.4440336E-05 3.7606463E-05 -1.1553019E-05 3 8.5061721E+04 1.8491141E-03 -5.9504774E-04 2.3790787E-04 -7.3119984E-05 4 2.0977397E+04 8.8497416E-03 -2.8965779E-03 1.1530553E-03 -3.5423016E-04 5 6.1380826E+03 3.4499212E-02 -1.1305802E-02 4.5399627E-03 -1.3961740E-03 6 2.0298456E+03 1.0968691E-01 -3.8321837E-02 1.5347958E-02 -4.7198078E-03 7 7.3621983E+02 2.6837432E-01 -1.0186568E-01 4.1888327E-02 -1.2927140E-02 8 2.8721282E+02 4.1326551E-01 -2.1210932E-01 8.8885306E-02 -2.7529875E-02 9 1.1766792E+02 2.7736383E-01 -1.7165084E-01 8.0212983E-02 -2.5237704E-02 10 3.7649015E+01 3.1619098E-02 4.6223146E-01 -2.9471471E-01 9.7274574E-02 11 1.6068678E+01 -6.8266334E-03 6.4092681E-01 -5.5992452E-01 1.9595497E-01 12 4.9578277E+00 2.5365978E-03 8.2151989E-02 5.1290358E-01 -2.3110188E-01 13 2.1507746E+00 -1.2462330E-03 -1.4702623E-02 7.4406541E-01 -5.1902156E-01 14 4.3577719E-01 3.4787377E-04 3.4338495E-03 4.1873497E-02 6.8851473E-01 15 1.6587169E-01 -1.4628703E-04 -1.4183337E-03 -1.0497768E-02 5.3469332E-01 2p 3p 4p 1 8.2263682E+03 6.3598419E-04 -2.5648482E-04 6.6854712E-05 2 1.5952921E+03 7.0028524E-03 -2.8529135E-03 7.3099464E-04 3 4.6530995E+02 4.0850976E-02 -1.6836953E-02 4.4053440E-03 4 1.6469220E+02 1.5487387E-01 -6.6671563E-02 1.7159768E-02 5 6.5035208E+01 3.6440558E-01 -1.6579275E-01 4.4299217E-02 6 2.7337365E+01 4.3786643E-01 -2.0826077E-01 5.2535021E-02 7 1.1649478E+01 1.6734285E-01 1.2291222E-01 -3.6698570E-02 8 4.8374515E+00 6.6684353E-03 5.8590642E-01 -2.1311111E-01 9 1.9673705E+00 1.2422045E-03 4.1165184E-01 -1.0645721E-01 10 5.0065031E-01 -9.2211758E-04 2.8836313E-02 5.6158149E-01 11 1.5075992E-01 -2.9853107E-04 -3.5590012E-03 5.7814597E-01 3d 1 2.0707572E+02 6.0673333E-03 2 6.0905390E+01 4.4867260E-02 3 2.2345541E+01 1.6804874E-01 4 9.0120576E+00 3.5434615E-01 5 3.6635560E+00 4.3104481E-01 6 1.4308534E+00 2.5853138E-01 7 4.3215895E-01 3.3494048E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 3.7895813E+06 2.5718412E-04 -8.3715455E-05 3.3348799E-05 -1.0291342E-05 2 4.4717799E+05 9.7755060E-04 -3.1999859E-04 1.2809005E-04 -3.9194506E-05 3 8.5061721E+04 3.3803370E-03 -1.0953140E-03 4.3763357E-04 -1.3499767E-04 4 2.0977397E+04 1.1790049E-02 -3.8874820E-03 1.5535041E-03 -4.7618169E-04 5 6.1380826E+03 3.9587961E-02 -1.3096098E-02 5.2650471E-03 -1.6227358E-03 6 2.0298456E+03 1.1691330E-01 -4.1352045E-02 1.6589300E-02 -5.0945407E-03 7 7.3621983E+02 2.7454462E-01 -1.0557549E-01 4.3476434E-02 -1.3428278E-02 8 2.8721282E+02 4.1304666E-01 -2.1534233E-01 9.0467864E-02 -2.8026007E-02 9 1.1766792E+02 2.7354465E-01 -1.7079415E-01 7.9891588E-02 -2.5143952E-02 10 3.7649015E+01 3.0866811E-02 4.6428355E-01 -2.9650933E-01 9.7899598E-02 11 1.6068678E+01 -6.8237449E-03 6.3987458E-01 -5.5986647E-01 1.9596071E-01 12 4.9578277E+00 2.5266077E-03 8.2056189E-02 5.1331440E-01 -2.3135110E-01 13 2.1507746E+00 -1.2427345E-03 -1.4801774E-02 7.4389184E-01 -5.1901222E-01 14 4.3577719E-01 3.4520652E-04 3.5082732E-03 4.1837889E-02 6.8855562E-01 15 1.6587169E-01 -1.4606053E-04 -1.4731810E-03 -1.0486107E-02 5.3466895E-01 2p 3p 4p 1 8.2263682E+03 1.0050358E-03 -4.0442383E-04 1.0547265E-04 2 1.5952921E+03 7.9251494E-03 -3.2297634E-03 8.2735510E-04 3 4.6530995E+02 4.2777552E-02 -1.7644290E-02 4.6173396E-03 4 1.6469220E+02 1.5763626E-01 -6.7926323E-02 1.7484566E-02 5 6.5035208E+01 3.6680848E-01 -1.6702279E-01 4.4633523E-02 6 2.7337365E+01 4.3870660E-01 -2.0873061E-01 5.2650737E-02 7 1.1649478E+01 1.6778866E-01 1.2315039E-01 -3.6778764E-02 8 4.8374515E+00 7.2191880E-03 5.8597639E-01 -2.1318451E-01 9 1.9673705E+00 1.8683093E-03 4.1152592E-01 -1.0641333E-01 10 5.0065031E-01 -3.6790186E-04 2.8779054E-02 5.6163498E-01 11 1.5075992E-01 1.1362952E-04 -3.5928386E-03 5.7816323E-01 3d 1 2.0707572E+02 6.2585720E-03 2 6.0905390E+01 4.5273318E-02 3 2.2345541E+01 1.6861537E-01 4 9.0120576E+00 3.5474449E-01 5 3.6635560E+00 4.3122765E-01 6 1.4308534E+00 2.5857586E-01 7 4.3215895E-01 3.3531852E-02 ** Kr 84 ** Large component functions ------------------------- 1s 2s 3s 4s 1 4.1409874E+06 1.1874647E-04 -3.8617717E-05 1.5563646E-05 -4.9675818E-06 2 4.8847354E+05 5.9650030E-04 -1.9558311E-04 7.8773469E-05 -2.5144524E-05 3 9.2664030E+04 2.6210338E-03 -8.5891414E-04 3.4700826E-04 -1.1078390E-04 4 2.2777635E+04 1.0393184E-02 -3.4632447E-03 1.3952644E-03 -4.4546873E-04 5 6.6441807E+03 3.6829419E-02 -1.2312844E-02 4.9983539E-03 -1.5966028E-03 6 2.1910986E+03 1.1170592E-01 -3.9717515E-02 1.6097183E-02 -5.1454862E-03 7 7.9272239E+02 2.6779381E-01 -1.0328035E-01 4.2912330E-02 -1.3752425E-02 8 3.0851234E+02 4.1112091E-01 -2.1316983E-01 9.0374159E-02 -2.9110942E-02 9 1.2608342E+02 2.7850425E-01 -1.7428222E-01 8.1981241E-02 -2.6745379E-02 10 4.0366599E+01 3.2452022E-02 4.5719990E-01 -2.9492218E-01 1.0112986E-01 11 1.7272037E+01 -7.1048678E-03 6.4333670E-01 -5.6910327E-01 2.0825077E-01 12 5.3973698E+00 2.7104994E-03 8.5614570E-02 4.9855022E-01 -2.3723200E-01 13 2.3750913E+00 -1.3520417E-03 -1.5532122E-02 7.5813423E-01 -5.4903978E-01 14 5.0339441E-01 3.8261258E-04 3.6517948E-03 4.4977052E-02 6.9613900E-01 15 1.9243731E-01 -1.5814412E-04 -1.5112056E-03 -1.0621447E-02 5.4105103E-01 2p 3p 4p 1 9.0159079E+03 9.4886255E-04 -3.8825556E-04 1.0601064E-04 2 1.7313108E+03 7.6230897E-03 -3.1504549E-03 8.4881139E-04 3 5.0226194E+02 4.1683937E-02 -1.7433656E-02 4.7919445E-03 4 1.7720157E+02 1.5535719E-01 -6.7847187E-02 1.8354185E-02 5 6.9850788E+01 3.6497848E-01 -1.6850818E-01 4.7344529E-02 6 2.9341601E+01 4.3980381E-01 -2.1204909E-01 5.6231670E-02 7 1.2501417E+01 1.6950092E-01 1.2396742E-01 -3.9339839E-02 8 5.2199001E+00 7.1497775E-03 5.8892949E-01 -2.2911605E-01 9 2.1574198E+00 1.9557119E-03 4.0599073E-01 -1.0712773E-01 10 5.7498183E-01 -4.0572446E-04 2.8034045E-02 5.7724536E-01 11 1.7477232E-01 1.3644696E-04 -3.9127495E-03 5.6550733E-01 3d 1 2.2593951E+02 6.1369469E-03 2 6.6456980E+01 4.4931060E-02 3 2.4428344E+01 1.6891418E-01 4 9.8809353E+00 3.5796263E-01 5 4.0388710E+00 4.3434219E-01 6 1.5881023E+00 2.4959181E-01 7 4.6525124E-01 2.8390803E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 4.1409874E+06 2.6644012E-05 -8.6157602E-06 3.4724312E-06 -1.1082469E-06 2 4.8847354E+05 2.8284974E-04 -9.2055261E-05 3.7011472E-05 -1.1811767E-05 3 9.2664030E+04 1.8000598E-03 -5.8186181E-04 2.3482047E-04 -7.4949716E-05 4 2.2777635E+04 8.6429927E-03 -2.8406079E-03 1.1418247E-03 -3.6444128E-04 5 6.6441807E+03 3.3802408E-02 -1.1124107E-02 4.5083250E-03 -1.4396537E-03 6 2.1910986E+03 1.0789856E-01 -3.7811172E-02 1.5292885E-02 -4.8869295E-03 7 7.9272239E+02 2.6556358E-01 -1.0101509E-01 4.1907947E-02 -1.3427198E-02 8 3.0851234E+02 4.1308065E-01 -2.1152716E-01 8.9540459E-02 -2.8835921E-02 9 1.2608342E+02 2.8152841E-01 -1.7481213E-01 8.2216978E-02 -2.6821465E-02 10 4.0366599E+01 3.2871142E-02 4.5623233E-01 -2.9376916E-01 1.0070649E-01 11 1.7272037E+01 -7.2015574E-03 6.4442679E-01 -5.6927636E-01 2.0829098E-01 12 5.3973698E+00 2.7462459E-03 8.5573544E-02 4.9841809E-01 -2.3708459E-01 13 2.3750913E+00 -1.3688770E-03 -1.5421994E-02 7.5828529E-01 -5.4905053E-01 14 5.0339441E-01 3.8672291E-04 3.5731581E-03 4.5003865E-02 6.9612233E-01 15 1.9243731E-01 -1.5945075E-04 -1.4529262E-03 -1.0635130E-02 5.4107274E-01 2p 3p 4p 1 9.0159079E+03 6.1182233E-04 -2.5009816E-04 6.8486398E-05 2 1.7313108E+03 6.8212562E-03 -2.8166734E-03 7.5811274E-04 3 5.0226194E+02 4.0134389E-02 -1.6765115E-02 4.6089603E-03 4 1.7720157E+02 1.5328879E-01 -6.6880823E-02 1.8088068E-02 5 6.9850788E+01 3.6324464E-01 -1.6759023E-01 4.7085556E-02 6 2.9341601E+01 4.3910012E-01 -2.1169005E-01 5.6136413E-02 7 1.2501417E+01 1.6891023E-01 1.2390557E-01 -3.9298618E-02 8 5.2199001E+00 6.5522790E-03 5.8896156E-01 -2.2908354E-01 9 2.1574198E+00 1.2975565E-03 4.0611209E-01 -1.0716782E-01 10 5.7498183E-01 -9.8274762E-04 2.8088123E-02 5.7720024E-01 11 1.7477232E-01 -3.2181110E-04 -3.8753931E-03 5.6548569E-01 3d 1 2.2593951E+02 5.9753354E-03 2 6.6456980E+01 4.4612761E-02 3 2.4428344E+01 1.6847953E-01 4 9.8809353E+00 3.5766257E-01 5 4.0388710E+00 4.3418927E-01 6 1.5881023E+00 2.4954203E-01 7 4.6525124E-01 2.8346386E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 4.1409874E+06 2.6580198E-04 -8.6957131E-05 3.4964757E-05 -1.1206080E-05 2 4.8847354E+05 1.0021604E-03 -3.2965660E-04 1.3325493E-04 -4.2360178E-05 3 9.2664030E+04 3.4164284E-03 -1.1134623E-03 4.4901183E-04 -1.4385800E-04 4 2.2777635E+04 1.1751600E-02 -3.8937914E-03 1.5717046E-03 -5.0045415E-04 5 6.6441807E+03 3.9164481E-02 -1.3021001E-02 5.2835205E-03 -1.6912829E-03 6 2.1910986E+03 1.1552491E-01 -4.1013833E-02 1.6618663E-02 -5.3027307E-03 7 7.9272239E+02 2.7215528E-01 -1.0496266E-01 4.3611716E-02 -1.3985400E-02 8 3.0851234E+02 4.1296404E-01 -2.1499436E-01 9.1254528E-02 -2.9395047E-02 9 1.2608342E+02 2.7746224E-01 -1.7394320E-01 8.1890597E-02 -2.6722622E-02 10 4.0366599E+01 3.2044560E-02 4.5844190E-01 -2.9570743E-01 1.0140874E-01 11 1.7272037E+01 -7.1936660E-03 6.4330783E-01 -5.6922950E-01 2.0830610E-01 12 5.3973698E+00 2.7331472E-03 8.5468375E-02 4.9887496E-01 -2.3737470E-01 13 2.3750913E+00 -1.3637804E-03 -1.5533414E-02 7.5809646E-01 -5.4904123E-01 14 5.0339441E-01 3.8330422E-04 3.6563471E-03 4.4960528E-02 6.9617113E-01 15 1.9243731E-01 -1.5899404E-04 -1.5131960E-03 -1.0620782E-02 5.4104387E-01 2p 3p 4p 1 9.0159079E+03 9.9694776E-04 -4.0659673E-04 1.1140560E-04 2 1.7313108E+03 7.7932758E-03 -3.2191467E-03 8.6621029E-04 3 5.0226194E+02 4.2169551E-02 -1.7629476E-02 4.8474817E-03 4 1.7720157E+02 1.5623185E-01 -6.8235321E-02 1.8456595E-02 5 6.9850788E+01 3.6581866E-01 -1.6892719E-01 4.7467934E-02 6 2.9341601E+01 4.4000702E-01 -2.1220336E-01 5.6269369E-02 7 1.2501417E+01 1.6937890E-01 1.2416975E-01 -3.9393229E-02 8 5.2199001E+00 7.1355603E-03 5.8903998E-01 -2.2917194E-01 9 2.1574198E+00 1.9520721E-03 4.0597554E-01 -1.0711513E-01 10 5.7498183E-01 -4.0499068E-04 2.8027984E-02 5.7726112E-01 11 1.7477232E-01 1.3621506E-04 -3.9126614E-03 5.6550641E-01 3d 1 2.2593951E+02 6.1801745E-03 2 6.6456980E+01 4.5053946E-02 3 2.4428344E+01 1.6910201E-01 4 9.8809353E+00 3.5810553E-01 5 4.0388710E+00 4.3438950E-01 6 1.5881023E+00 2.4959025E-01 7 4.6525124E-01 2.8389157E-02 Exponents of diffuse functions ------------------------------ s p d Ga 2.3477550E-02 1.4296794E-02 5.2395868E-02 Ge 3.2435410E-02 2.1751938E-02 7.4917623E-02 As 4.0876142E-02 2.8566617E-02 1.0085234E-01 Se 4.9278383E-02 3.5265773E-02 1.2830440E-01 Br 5.7784523E-02 4.1995292E-02 1.5902031E-01 Kr 6.7758942E-02 5.0008958E-02 1.9708957E-01 Exponents of polarizing f functions for the (n-1)d shell -------------------------------------------------------- Ga 7.2939434E-01 Ge 9.6665626E-01 As 1.2285248E+00 Se 1.5075295E+00 Br 1.7971517E+00 Kr 2.0974412E+00 Exponents of correlating functions ---------------------------------- d(val) f(3d) Ga 1.9138954E-01 3.9374394E+00 Ge 2.4355143E-01 4.6427129E+00 As 3.0271319E-01 5.3479865E+00 Se 3.6572097E-01 6.0532600E+00 Br 4.3215895E-01 6.7585335E+00 Kr 4.6525124E-01 7.4638070E+00