Kr [Ar]4s(2)3d(10)4p(6) 21s18/16p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 36.0 Atomic Mass = 84.0 Parameter Alpha = 2.346121E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -2.788859657319356E+03 Mass Energy = -2.788813244950139E+03 Kinetic Energy = 5.653821119435971E+03 Potential Energy = -5.653867531805189E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 3.5639810004E+07 o 5.3955783326E+06 o 1.1450034719E+06 o 2.9142873117E+05 o o 8.4409515819E+04 o o 2.7197602715E+04 o o o 9.5578400977E+03 o o o 3.6176551716E+03 o o o 1.4568086906E+03 o o o o o 6.1806870609E+02 o o o o o 2.7414777197E+02 o o o o o 1.2613706825E+02 o o o o o 5.9493704553E+01 o o o o o 2.8798053885E+01 o o o o o 1.4140294201E+01 o o o o o 6.8621717777E+00 o o o o o 3.2869412733E+00 o o o o o 1.5466296954E+00 o o o o o 6.5362875752E-01 o o o o o 2.6771036908E-01 o o o 1.0362551203E-01 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 3.5639810004E+07 1.0000000000E+00 1.0000000000E+00 2 5.3955783326E+06 1.0000000000E+00 1.0000000000E+00 3 1.1450034719E+06 1.0000000000E+00 1.0000000000E+00 4 2.9142873117E+05 1.0000000000E+00 1.0000000000E+00 5 8.4409515819E+04 1.0000000000E+00 1.0000000000E+00 6 2.7197602715E+04 1.0000000000E+00 1.0000000000E+00 7 9.5578400977E+03 1.0000000000E+00 1.0000000000E+00 8 3.6176551716E+03 1.0000000000E+00 1.0000000000E+00 9 1.4568086906E+03 1.0000000000E+00 1.0000000000E+00 10 6.1806870609E+02 1.0000000000E+00 1.0000000000E+00 11 2.7414777197E+02 1.0000000000E+00 1.0000000000E+00 12 1.2613706825E+02 1.0000000000E+00 1.0000000000E+00 13 5.9493704553E+01 1.0000000000E+00 1.0000000000E+00 14 2.8798053885E+01 1.0000000000E+00 1.0000000000E+00 15 1.4140294201E+01 1.0000000000E+00 1.0000000000E+00 16 6.8621717777E+00 1.0000000000E+00 1.0000000000E+00 17 3.2869412733E+00 1.0000000000E+00 1.0000000000E+00 18 1.5466296954E+00 1.0000000000E+00 1.0000000000E+00 19 6.5362875752E-01 1.0000000000E+00 1.0000000000E+00 20 2.6771036908E-01 1.0000000000E+00 1.0000000000E+00 21 1.0362551203E-01 1.0000000000E+00 1.0000000000E+00 P- 1 2.9142873117E+05 1.0000000000E+00 1.0000000000E+00 2 8.4409515819E+04 1.0000000000E+00 1.0000000000E+00 3 2.7197602715E+04 1.0000000000E+00 1.0000000000E+00 4 9.5578400977E+03 1.0000000000E+00 1.0000000000E+00 5 3.6176551716E+03 1.0000000000E+00 1.0000000000E+00 6 1.4568086906E+03 1.0000000000E+00 1.0000000000E+00 7 6.1806870609E+02 1.0000000000E+00 1.0000000000E+00 8 2.7414777197E+02 1.0000000000E+00 1.0000000000E+00 9 1.2613706825E+02 1.0000000000E+00 1.0000000000E+00 10 5.9493704553E+01 1.0000000000E+00 1.0000000000E+00 11 2.8798053885E+01 1.0000000000E+00 1.0000000000E+00 12 1.4140294201E+01 1.0000000000E+00 1.0000000000E+00 13 6.8621717777E+00 1.0000000000E+00 1.0000000000E+00 14 3.2869412733E+00 1.0000000000E+00 1.0000000000E+00 15 1.5466296954E+00 1.0000000000E+00 1.0000000000E+00 16 6.5362875752E-01 1.0000000000E+00 1.0000000000E+00 17 2.6771036908E-01 1.0000000000E+00 1.0000000000E+00 18 1.0362551203E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.7197602715E+04 1.0000000000E+00 1.0000000000E+00 2 9.5578400977E+03 1.0000000000E+00 1.0000000000E+00 3 3.6176551716E+03 1.0000000000E+00 1.0000000000E+00 4 1.4568086906E+03 1.0000000000E+00 1.0000000000E+00 5 6.1806870609E+02 1.0000000000E+00 1.0000000000E+00 6 2.7414777197E+02 1.0000000000E+00 1.0000000000E+00 7 1.2613706825E+02 1.0000000000E+00 1.0000000000E+00 8 5.9493704553E+01 1.0000000000E+00 1.0000000000E+00 9 2.8798053885E+01 1.0000000000E+00 1.0000000000E+00 10 1.4140294201E+01 1.0000000000E+00 1.0000000000E+00 11 6.8621717777E+00 1.0000000000E+00 1.0000000000E+00 12 3.2869412733E+00 1.0000000000E+00 1.0000000000E+00 13 1.5466296954E+00 1.0000000000E+00 1.0000000000E+00 14 6.5362875752E-01 1.0000000000E+00 1.0000000000E+00 15 2.6771036908E-01 1.0000000000E+00 1.0000000000E+00 16 1.0362551203E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.4568086906E+03 1.0000000000E+00 1.0000000000E+00 2 6.1806870609E+02 1.0000000000E+00 1.0000000000E+00 3 2.7414777197E+02 1.0000000000E+00 1.0000000000E+00 4 1.2613706825E+02 1.0000000000E+00 1.0000000000E+00 5 5.9493704553E+01 1.0000000000E+00 1.0000000000E+00 6 2.8798053885E+01 1.0000000000E+00 1.0000000000E+00 7 1.4140294201E+01 1.0000000000E+00 1.0000000000E+00 8 6.8621717777E+00 1.0000000000E+00 1.0000000000E+00 9 3.2869412733E+00 1.0000000000E+00 1.0000000000E+00 10 1.5466296954E+00 1.0000000000E+00 1.0000000000E+00 11 6.5362875752E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.4568086906E+03 1.0000000000E+00 1.0000000000E+00 2 6.1806870609E+02 1.0000000000E+00 1.0000000000E+00 3 2.7414777197E+02 1.0000000000E+00 1.0000000000E+00 4 1.2613706825E+02 1.0000000000E+00 1.0000000000E+00 5 5.9493704553E+01 1.0000000000E+00 1.0000000000E+00 6 2.8798053885E+01 1.0000000000E+00 1.0000000000E+00 7 1.4140294201E+01 1.0000000000E+00 1.0000000000E+00 8 6.8621717777E+00 1.0000000000E+00 1.0000000000E+00 9 3.2869412733E+00 1.0000000000E+00 1.0000000000E+00 10 1.5466296954E+00 1.0000000000E+00 1.0000000000E+00 11 6.5362875752E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -5.2968451E+02 -7.2079537E+01 -1.1224235E+01 -1.1875820E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.6803582E-05 -5.4552421E-06 -2.1966139E-06 7.0144566E-07 2 6.3188762E-05 -2.0563686E-05 -8.2817712E-06 2.6440731E-06 3 2.1205128E-04 -6.9220772E-05 -2.7894487E-05 8.9099888E-06 4 6.9713415E-04 -2.2844524E-04 -9.2076186E-05 2.9394328E-05 5 2.2602221E-03 -7.4365235E-04 -3.0002004E-04 9.5872717E-05 6 7.1009151E-03 -2.3503134E-03 -9.4839816E-04 3.0273261E-04 7 2.1166975E-02 -7.0822462E-03 -2.8640636E-03 9.1586687E-04 8 5.8080599E-02 -1.9929324E-02 -8.0786004E-03 2.5795389E-03 9 1.4043111E-01 -5.0966190E-02 -2.0841066E-02 6.6796532E-03 10 2.7412257E-01 -1.1262353E-01 -4.6763179E-02 1.4975620E-02 11 3.6321100E-01 -1.9119823E-01 -8.2506098E-02 2.6715819E-02 12 2.3562369E-01 -1.7134538E-01 -7.8142968E-02 2.5224451E-02 13 4.2180019E-02 1.4445093E-01 7.8078634E-02 -2.5460291E-02 14 1.8072737E-03 5.7304379E-01 4.1723162E-01 -1.4842925E-01 15 -5.2556870E-04 4.0392379E-01 4.1587706E-01 -1.5070426E-01 16 4.1768526E-04 5.6939616E-02 -2.8576176E-01 1.1645290E-01 17 -3.3148940E-04 4.1437164E-03 -7.6464080E-01 4.6173068E-01 18 1.5969589E-04 -5.6006728E-04 -2.8025244E-01 3.1158772E-01 19 -6.9733092E-05 3.5405241E-04 -3.2701053E-03 -5.3228346E-01 20 2.9218431E-05 -2.0139817E-04 -3.1106713E-03 -6.8521564E-01 21 -7.3006733E-06 4.2998685E-05 4.9568363E-04 -1.1250353E-01 *** Small-Component *** 22 5.1146646E-05 -1.6576316E-05 -6.6739597E-06 2.1316565E-06 23 1.9261011E-04 -6.2436160E-05 -2.5129568E-05 8.0203269E-06 24 5.2428869E-04 -1.6996662E-04 -6.8439874E-05 2.1863307E-05 25 1.2891768E-03 -4.1823944E-04 -1.6833807E-04 5.3717676E-05 26 2.8956999E-03 -9.4069747E-04 -3.7892605E-04 1.2107713E-04 27 6.0399563E-03 -1.9705567E-03 -7.9363805E-04 2.5322713E-04 28 1.1720354E-02 -3.8624158E-03 -1.5590024E-03 4.9843038E-04 29 2.0911714E-02 -7.0679175E-03 -2.8594896E-03 9.1271899E-04 30 3.3129297E-02 -1.1851449E-02 -4.8377071E-03 1.5501410E-03 31 4.2893941E-02 -1.7388189E-02 -7.2081005E-03 2.3077066E-03 32 3.8229167E-02 -1.9881695E-02 -8.5682150E-03 2.7739118E-03 33 1.6905600E-02 -1.2180884E-02 -5.5521954E-03 1.7921392E-03 34 2.0817357E-03 6.9958018E-03 3.7704055E-03 -1.2286618E-03 35 6.2357211E-05 1.9439183E-02 1.4130516E-02 -5.0258626E-03 36 -1.2998360E-05 9.6138805E-03 9.8866089E-03 -3.5825302E-03 37 7.2166613E-06 9.4387276E-04 -4.7279295E-03 1.9259705E-03 38 -3.9631091E-06 4.7722628E-05 -8.7619656E-03 5.2896975E-03 39 1.3309586E-06 -4.5048741E-06 -2.2032738E-03 2.4491054E-03 40 -3.8673174E-07 1.8523299E-06 -1.6678401E-05 -2.7195707E-03 41 1.0739959E-07 -6.7608679E-07 -1.0187061E-05 -2.2405966E-03 42 -1.8081825E-08 9.2342798E-08 1.0124695E-06 -2.2887919E-04 2P- 3P- 4P- -6.4874523E+01 -8.6196663E+00 -5.4135373E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.0905554E-05 -2.8939179E-05 7.8951819E-06 2 9.0020325E-05 -3.6753182E-05 1.0008158E-05 3 3.0702585E-04 -1.2544029E-04 3.4283727E-05 4 7.4099154E-04 -3.0317222E-04 8.2428053E-05 5 2.3589472E-03 -9.6801778E-04 2.6522096E-04 6 7.6646084E-03 -3.1615020E-03 8.5986468E-04 7 2.5282548E-02 -1.0546045E-02 2.8959493E-03 8 7.5332818E-02 -3.2149250E-02 8.7864461E-03 9 1.8707223E-01 -8.3066755E-02 2.3011092E-02 10 3.3859258E-01 -1.5889999E-01 4.3949560E-02 11 3.6349109E-01 -1.7206691E-01 4.8532828E-02 12 1.6828351E-01 5.2327762E-02 -2.4283269E-02 13 2.2074880E-02 4.1535253E-01 -1.4087866E-01 14 1.5701226E-03 4.8662592E-01 -2.0129232E-01 15 3.2515423E-05 1.7105722E-01 2.9751702E-03 16 7.6980124E-05 8.6248892E-03 4.1859106E-01 17 -3.6930774E-05 8.3563390E-04 5.1980803E-01 18 1.0157549E-05 -1.4119410E-04 2.0553634E-01 *** Small-Component *** 19 1.3512344E-05 -5.5235960E-06 1.5165546E-06 20 3.2856164E-05 -1.3427293E-05 3.6294532E-06 21 9.9620900E-05 -4.0781176E-05 1.1214473E-05 22 2.8004817E-04 -1.1469529E-04 3.1077428E-05 23 7.6884255E-04 -3.1579393E-04 8.6694988E-05 24 1.9812788E-03 -8.1747909E-04 2.2216868E-04 25 4.6961424E-03 -1.9592998E-03 5.3822216E-04 26 9.7837402E-03 -4.1758037E-03 1.1411037E-03 27 1.6825376E-02 -7.4737152E-03 2.0705989E-03 28 2.1117444E-02 -9.9165957E-03 2.7428776E-03 29 1.5818222E-02 -7.4999145E-03 2.1160203E-03 30 5.1075441E-03 1.6115564E-03 -7.4571711E-04 31 4.3440739E-04 8.8797906E-03 -3.0109652E-03 32 1.3455117E-06 7.2004867E-03 -2.9779007E-03 33 -1.2742884E-05 1.7370846E-03 2.9407037E-05 34 -8.1514294E-06 5.7568126E-05 2.7604954E-03 35 -3.1558739E-06 3.7829965E-06 2.1941270E-03 36 -3.5605438E-06 -8.5159612E-08 5.3959975E-04 2P+ 3P+ 4P+ -6.2878954E+01 -8.3125709E+00 -5.1421363E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.1621055E-05 -2.9371164E-05 7.9962097E-06 2 2.6972171E-04 -1.1063460E-04 2.9724070E-05 3 1.3746328E-03 -5.6551293E-04 1.5410325E-04 4 5.7067913E-03 -2.3573196E-03 6.3568175E-04 5 2.1478786E-02 -8.9706708E-03 2.4452494E-03 6 6.8662700E-02 -2.9317580E-02 7.9501367E-03 7 1.7804594E-01 -7.9081654E-02 2.1732145E-02 8 3.3331120E-01 -1.5648669E-01 4.2954964E-02 9 3.7074321E-01 -1.7818424E-01 4.9909423E-02 10 1.7992970E-01 3.4972010E-02 -1.8359682E-02 11 2.5354391E-02 4.0181181E-01 -1.3479390E-01 12 1.6924687E-03 4.9589049E-01 -2.0202418E-01 13 6.5602529E-05 1.8561186E-01 -1.3322171E-02 14 7.1253793E-05 1.0565553E-02 4.0121523E-01 15 -3.5325540E-05 8.4155217E-04 5.2402250E-01 16 9.6525275E-06 -1.3342371E-04 2.2754017E-01 *** Small-Component *** 17 7.4761305E-05 -3.0606716E-05 8.3408644E-06 18 1.9065582E-04 -7.8040837E-05 2.0945023E-05 19 6.2273263E-04 -2.5569039E-04 6.9686591E-05 20 1.7035320E-03 -7.0230083E-04 1.8930041E-04 21 4.2560592E-03 -1.7743413E-03 4.8358107E-04 22 9.1718890E-03 -3.9095581E-03 1.0598874E-03 23 1.6236882E-02 -7.2013155E-03 1.9786365E-03 24 2.0948202E-02 -9.8227782E-03 2.6958721E-03 25 1.6240298E-02 -7.7985493E-03 2.1842444E-03 26 5.5276001E-03 1.0677323E-03 -5.6135710E-04 27 5.4247452E-04 8.5858886E-03 -2.8797949E-03 28 2.5147877E-05 7.3356119E-03 -2.9880527E-03 29 6.1909991E-07 1.8836961E-03 -1.3532560E-04 30 4.9027364E-07 6.9685542E-05 2.6464069E-03 31 -1.5761458E-07 3.5606502E-06 2.2120978E-03 32 2.7936054E-08 -3.5282538E-07 5.9760762E-04 3D- -3.7774340E+00 ------------ *** Large-Component *** 1 1.2634492E-04 2 4.5320946E-04 3 2.4279223E-03 4 1.0461805E-02 5 3.7525714E-02 6 1.0539667E-01 7 2.2727524E-01 8 3.4049698E-01 9 3.3660874E-01 10 1.8796504E-01 11 4.0376265E-02 *** Small-Component *** 12 3.4272421E-05 13 1.0045953E-04 14 3.6652315E-04 15 1.1101326E-03 16 2.7637398E-03 17 5.4344481E-03 18 8.2305630E-03 19 8.6012090E-03 20 5.8870640E-03 21 2.2553703E-03 22 3.1421062E-04 3D+ -3.7265809E+00 ------------ *** Large-Component *** 1 8.8389830E-05 2 4.0341255E-04 3 2.2249461E-03 4 1.0009726E-02 5 3.6515532E-02 6 1.0367624E-01 7 2.2495480E-01 8 3.3927113E-01 9 3.3832918E-01 10 1.9130018E-01 11 4.1799189E-02 *** Small-Component *** 12 3.0844315E-05 13 9.4430759E-05 14 3.5006434E-04 15 1.0768525E-03 16 2.7080480E-03 17 5.3613903E-03 18 8.1605700E-03 19 8.5776813E-03 20 5.9212033E-03 21 2.2968021E-03 22 3.2624890E-04 RADIAL MOMENTS Sym Orb S+ 1 2.81597E+03 3.67689E+01 4.14703E-02 2.31677E-03 1.63076E-04 1.38719E-05 2 2.96387E+02 8.25631E+00 1.82700E-01 3.94283E-02 9.70731E-03 2.70000E-03 3 4.93260E+01 2.72221E+00 5.27075E-01 3.18973E-01 2.14884E-01 1.60029E-01 4 5.32845E+00 8.22971E-01 1.60087E+00 2.93719E+00 6.06765E+00 1.40607E+01 P- 1 9.56430E+01 8.19030E+00 1.57384E-01 3.04071E-02 6.99049E-03 1.87113E-03 2 1.55599E+01 2.60127E+00 5.31406E-01 3.29934E-01 2.31397E-01 1.81877E-01 3 1.39004E+00 6.84871E-01 1.91460E+00 4.28830E+00 1.10541E+01 3.25729E+01 P+ 1 8.53947E+01 7.90942E+00 1.61316E-01 3.18191E-02 7.45401E-03 2.03104E-03 2 1.39629E+01 2.53678E+00 5.41182E-01 3.42005E-01 2.44124E-01 1.95286E-01 3 1.24831E+00 6.68112E-01 1.95804E+00 4.48728E+00 1.18377E+01 3.56808E+01 D- 1 6.76951E+00 2.28320E+00 5.50480E-01 3.71461E-01 3.01091E-01 2.88225E-01 D+ 1 6.65253E+00 2.26585E+00 5.54263E-01 3.76468E-01 3.07104E-01 2.95828E-01