**************************************************************************************************** Al [Ne]3s(2)3p(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 13.0 Atomic Mass = 27.0 Nuclear Radius = 7.509168E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 0.0 0.0 0.0 0.0 0.0 2 0.66666667 0.0 0.0 1.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.42330749416521E+02 Mass Energy = -2.42330471480617E+02 Kinetic Energy = 4.85573286127872E+02 Potential Energy = -4.85573564063776E+02 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -5.8633631E+01 -4.9293132E+00 -3.9445497E-01 ------------ ------------ ------------ *** Large-Component *** 1 -3.7335915E-10 9.8761105E-11 -2.2918213E-11 2 1.3466247E-07 -3.5137559E-08 8.1142806E-09 3 -2.5805351E-07 6.7332828E-08 -1.5549359E-08 4 5.3717886E-07 -1.4016206E-07 3.2368195E-08 5 -6.1650425E-07 1.6085363E-07 -3.7148750E-08 6 9.2595775E-07 -2.4159817E-07 5.5798600E-08 7 -8.0808999E-07 2.1082020E-07 -4.8697791E-08 8 1.2073119E-06 -3.1500296E-07 7.2764809E-08 9 -7.7899323E-07 2.0317650E-07 -4.6952440E-08 10 1.4897860E-06 -3.8871611E-07 8.9811943E-08 11 -4.9326558E-07 1.2851084E-07 -2.9738977E-08 12 1.9818375E-06 -5.1718251E-07 1.1951316E-07 13 2.4157874E-07 -6.3489575E-08 1.4562161E-08 14 3.0902285E-06 -8.0668530E-07 1.8641431E-07 15 1.9973363E-06 -5.2226616E-07 1.2046582E-07 16 5.7787236E-06 -1.5091329E-06 3.4868054E-07 17 6.2868268E-06 -1.6432178E-06 3.7931574E-07 18 1.2507888E-05 -3.2678043E-06 7.5484143E-07 19 1.7076328E-05 -4.4632552E-06 1.0306206E-06 20 2.9723194E-05 -7.7681085E-06 1.7941293E-06 21 4.4846493E-05 -1.1723373E-05 2.7074424E-06 22 7.4514350E-05 -1.9480749E-05 4.4991071E-06 23 1.1750020E-04 -3.0725720E-05 7.0963478E-06 24 1.9249416E-04 -5.0349207E-05 1.1628471E-05 25 3.0964419E-04 -8.1021408E-05 1.8713488E-05 26 5.0569954E-04 -1.3239249E-04 3.0579040E-05 27 8.2076676E-04 -2.1504355E-04 4.9673219E-05 28 1.3397008E-03 -3.5141108E-04 8.1178556E-05 29 2.1806624E-03 -5.7296973E-04 1.3237875E-04 30 3.5524509E-03 -9.3576919E-04 2.1623931E-04 31 5.7679996E-03 -1.5250794E-03 3.5251911E-04 32 9.3325028E-03 -2.4813326E-03 5.7379485E-04 33 1.4990941E-02 -4.0188375E-03 9.2991442E-04 34 2.3828315E-02 -6.4664420E-03 1.4976434E-03 35 3.7255876E-02 -1.0293511E-02 2.3872444E-03 36 5.6863093E-02 -1.6129598E-02 3.7482311E-03 37 8.3806922E-02 -2.4705608E-02 5.7580880E-03 38 1.1753733E-01 -3.6673156E-02 8.5850469E-03 39 1.5350740E-01 -5.2134834E-02 1.2286527E-02 40 1.8054968E-01 -6.9590380E-02 1.6568505E-02 41 1.8179276E-01 -8.3870182E-02 2.0266169E-02 42 1.4635964E-01 -8.4183486E-02 2.0736493E-02 43 8.6661927E-02 -5.6691037E-02 1.4236667E-02 44 3.4179601E-02 5.7884106E-03 -1.7728448E-03 45 8.3220343E-03 9.5345444E-02 -2.6208388E-02 46 1.7303490E-03 1.9154568E-01 -5.5036167E-02 47 6.9950669E-04 2.6492058E-01 -8.4844572E-02 48 3.4917273E-04 2.7421245E-01 -1.1262164E-01 49 1.4278822E-04 1.9964278E-01 -1.2565003E-01 50 4.3974313E-05 9.2214430E-02 -9.8680632E-02 51 8.5515998E-06 2.3539851E-02 -1.8027798E-02 52 -9.9460472E-07 2.8082853E-03 9.7716826E-02 53 -4.2434528E-08 2.3525244E-04 2.1096248E-01 54 -2.7070133E-06 1.1026256E-04 2.8512205E-01 55 1.2688059E-06 5.1876440E-05 2.8609061E-01 56 -2.4987658E-06 4.2287989E-05 2.0325968E-01 57 1.7272506E-06 4.3822928E-06 8.9264933E-02 58 -1.4688871E-06 9.5237698E-06 1.9897724E-02 59 8.7109955E-07 -2.7537706E-06 1.7892200E-03 60 -4.2631112E-07 1.5343712E-06 6.1686304E-05 61 1.4755051E-07 -5.4425347E-07 3.0082955E-07 62 -2.6728839E-08 1.1137620E-07 9.1904746E-08 *** Small-Component *** 63 -3.5282652E-07 9.2032977E-08 -2.1251482E-08 64 1.4154080E-06 -3.6920263E-07 8.5253033E-08 65 -1.8756350E-06 4.8925205E-07 -1.1297309E-07 66 3.0411287E-06 -7.9326862E-07 1.8317274E-07 67 -2.3713676E-06 6.1856873E-07 -1.4283033E-07 68 3.5404674E-06 -9.2352887E-07 2.1324684E-07 69 -1.5552806E-06 4.0570762E-07 -9.3672791E-08 70 3.6286333E-06 -9.4654074E-07 2.1855478E-07 71 -1.4350849E-08 3.7765424E-09 -8.5577160E-10 72 4.1681283E-06 -1.0872846E-06 2.5104769E-07 73 2.1765077E-06 -5.6768568E-07 1.3110904E-07 74 5.8086311E-06 -1.5152322E-06 3.4985843E-07 75 5.5186729E-06 -1.4394685E-06 3.3242302E-07 76 9.3640101E-06 -2.4426957E-06 5.6401273E-07 77 1.1104439E-05 -2.8965231E-06 6.6888501E-07 78 1.6250780E-05 -4.2392303E-06 9.7884710E-07 79 2.0926706E-05 -5.4588072E-06 1.2605615E-06 80 2.9072364E-05 -7.5841669E-06 1.7512307E-06 81 3.8577146E-05 -1.0063647E-05 2.3239022E-06 82 5.2603136E-05 -1.3723793E-05 3.1689613E-06 83 7.0553037E-05 -1.8407617E-05 4.2506975E-06 84 9.5550458E-05 -2.4932943E-05 5.7573881E-06 85 1.2862369E-04 -3.3567735E-05 7.7515884E-06 86 1.7371819E-04 -4.5348018E-05 1.0471907E-05 87 2.3405262E-04 -6.1118460E-05 1.4114272E-05 88 3.1559555E-04 -8.2456144E-05 1.9042353E-05 89 4.2493499E-04 -1.1110814E-04 2.5660964E-05 90 5.7183524E-04 -1.4969208E-04 3.4574888E-05 91 7.6815053E-04 -2.0142488E-04 4.6529949E-05 92 1.0297015E-03 -2.7069803E-04 6.2544217E-05 93 1.3755183E-03 -3.6297538E-04 8.3888537E-05 94 1.8282718E-03 -4.8516293E-04 1.1217527E-04 95 2.4115281E-03 -6.4527077E-04 1.4928733E-04 96 3.1448691E-03 -8.5187687E-04 1.9726994E-04 97 4.0325000E-03 -1.1121705E-03 2.5789779E-04 98 5.0448332E-03 -1.4285620E-03 3.3193083E-04 99 6.0924731E-03 -1.7930754E-03 4.1785905E-04 100 6.9990485E-03 -2.1803702E-03 5.1035899E-04 101 7.4860031E-03 -2.5385747E-03 5.9819819E-04 102 7.2091842E-03 -2.7746133E-03 6.6053183E-04 103 5.9425579E-03 -2.7377706E-03 6.6149094E-04 104 3.9161238E-03 -2.2496218E-03 5.5410332E-04 105 1.8978341E-03 -1.2402622E-03 3.1146213E-04 106 6.1254125E-04 1.0302939E-04 -3.1550959E-05 107 1.2205164E-04 1.3959311E-03 -3.8365945E-04 108 2.0751266E-05 2.2953729E-03 -6.5945398E-04 109 6.8710937E-06 2.5980988E-03 -8.3199372E-04 110 2.7991984E-06 2.2007566E-03 -9.0377301E-04 111 9.4195187E-07 1.3112153E-03 -8.2515472E-04 112 2.3340818E-07 4.9562153E-04 -5.3032189E-04 113 4.0083566E-08 1.0353267E-04 -7.9291528E-05 114 -5.6277558E-09 1.0108134E-05 3.5164895E-04 115 1.5144374E-09 6.9233031E-07 6.2126393E-04 116 -7.7566064E-09 2.6600642E-07 6.8711179E-04 117 3.3498261E-09 1.0232283E-07 5.6418970E-04 118 -4.5822042E-09 6.8026870E-08 3.2801733E-04 119 2.6047157E-09 6.1103782E-09 1.1788304E-04 120 -1.7401659E-09 9.9561978E-09 2.1502772E-05 121 8.1657159E-10 -2.1640520E-09 1.5823682E-06 122 -3.1010818E-10 9.4565475E-10 4.4585779E-08 123 8.4656694E-11 -2.5710071E-10 1.9908906E-10 124 -1.3739192E-11 4.2241331E-11 4.0774909E-11 2P- 3P- -3.2282699E+00 -2.0994178E-01 ------------ ------------ *** Large-Component *** 1 -3.2460505E-09 5.8237253E-10 2 1.3448619E-08 -2.4128182E-09 3 -2.0523270E-08 3.6818981E-09 4 3.5286278E-08 -6.3295455E-09 5 -3.5574905E-08 6.3795213E-09 6 5.1521734E-08 -9.2381640E-09 7 -4.0029750E-08 7.1745911E-09 8 6.2404960E-08 -1.1188124E-08 9 -3.4852078E-08 6.2454321E-09 10 7.3675031E-08 -1.3209885E-08 11 -2.0280637E-08 3.6276778E-09 12 9.1875665E-08 -1.6468084E-08 13 7.4882771E-09 -1.3575830E-09 14 1.2581881E-07 -2.2567012E-08 15 5.8172739E-08 -1.0426260E-08 16 1.9054315E-07 -3.4210144E-08 17 1.5181558E-07 -2.7198278E-08 18 3.1498297E-07 -5.6554380E-08 19 3.2965807E-07 -5.9098202E-08 20 5.5990930E-07 -1.0047697E-07 21 6.8324979E-07 -1.2259050E-07 22 1.0680381E-06 -1.9154713E-07 23 1.4432636E-06 -2.5907845E-07 24 2.2270427E-06 -3.9935439E-07 25 3.2862365E-06 -5.8984159E-07 26 5.2594778E-06 -9.4355035E-07 27 8.4859685E-06 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8.8661015E-07 2.5101501E-03 60 -4.2766110E-07 9.4747575E-05 61 2.9605549E-07 -9.3659889E-06 62 -7.7660174E-08 2.2068289E-06 *** Small-Component *** 63 -2.5063588E-11 4.5313563E-12 64 2.8042337E-10 -5.0494391E-11 65 -2.0464067E-10 3.7288855E-11 66 6.1099421E-10 -1.1104262E-10 67 -1.3406390E-10 2.7104849E-11 68 8.5166709E-10 -1.5841161E-10 69 2.4928664E-10 -3.5504868E-11 70 1.2327631E-09 -2.3507411E-10 71 9.9718330E-10 -1.5934336E-10 72 2.0914957E-09 -4.0125526E-10 73 2.4437105E-09 -4.0493616E-10 74 4.0270690E-09 -7.6435182E-10 75 5.4689167E-09 -9.3070996E-10 76 8.4054777E-09 -1.5671239E-09 77 1.2220843E-08 -2.1251569E-09 78 1.8583768E-08 -3.4089444E-09 79 2.8059283E-08 -4.9558605E-09 80 4.3088225E-08 -7.8101075E-09 81 6.6737532E-08 -1.1896571E-08 82 1.0411609E-07 -1.8754435E-08 83 1.6434047E-07 -2.9419488E-08 84 2.6046813E-07 -4.6794833E-08 85 4.1710245E-07 -7.4784013E-08 86 6.6996172E-07 -1.2028601E-07 87 1.0844392E-06 -1.9445153E-07 88 1.7597672E-06 -3.1602165E-07 89 2.8703498E-06 -5.1464688E-07 90 4.6907320E-06 -8.4241190E-07 91 7.6886248E-06 -1.3789363E-06 92 1.2613443E-05 -2.2651574E-06 93 2.0712242E-05 -3.7165109E-06 94 3.3977648E-05 -6.1029233E-06 95 5.5623845E-05 -9.9882550E-06 96 9.0618606E-05 -1.6288445E-05 97 1.4646715E-04 -2.6337137E-05 98 2.3377515E-04 -4.2095648E-05 99 3.6666656E-04 -6.6119289E-05 100 5.6238068E-04 -1.0168450E-04 101 8.4037910E-04 -1.5251805E-04 102 1.2174121E-03 -2.2227667E-04 103 1.6907238E-03 -3.1118403E-04 104 2.2063117E-03 -4.1000847E-04 105 2.6472944E-03 -4.9663524E-04 106 2.8811008E-03 -5.4504486E-04 107 2.8339853E-03 -5.4087394E-04 108 2.5036102E-03 -4.8874531E-04 109 1.9246992E-03 -3.9985557E-04 110 1.2047247E-03 -2.6898459E-04 111 5.6485606E-04 -7.9631588E-05 112 1.8145558E-04 1.5446724E-04 113 3.7717538E-05 3.8020008E-04 114 5.7543612E-06 5.4411289E-04 115 1.8626441E-06 6.1832125E-04 116 5.4885592E-08 5.9009419E-04 117 6.3069582E-07 4.6255901E-04 118 -5.9884865E-07 2.7790825E-04 119 6.6131380E-07 1.1284647E-04 120 -7.6571643E-07 2.5618949E-05 121 6.8252860E-07 2.2852319E-06 122 -6.0988271E-07 1.2718954E-07 123 3.6026008E-07 -3.8311559E-08 124 -1.5576227E-07 1.5177329E-08 2P+ 3P+ -3.2109136E+00 -2.0940574E-01 ------------ ------------ *** Large-Component *** 1 1.7401624E-10 -3.1254334E-11 2 -5.6571402E-10 1.0163073E-10 3 1.2503220E-09 -2.2464284E-10 4 -1.8991470E-09 3.4116442E-10 5 2.6956406E-09 -4.8410148E-10 6 -3.0193870E-09 5.4209392E-10 7 3.7890865E-09 -6.8039754E-10 8 -3.3940297E-09 6.0991569E-10 9 4.7064228E-09 -8.4673762E-10 10 -2.7350345E-09 4.9410862E-10 11 6.4299949E-09 -1.1598558E-09 12 1.9149235E-10 -2.7533610E-11 13 1.1769277E-08 -2.1227857E-09 14 1.0174905E-08 -1.8202797E-09 15 2.9973259E-08 -5.3892637E-09 16 4.4271340E-08 -7.9535546E-09 17 9.3170024E-08 -1.6735574E-08 18 1.6276850E-07 -2.9245836E-08 19 3.1489759E-07 -5.6576574E-08 20 5.7977248E-07 -1.0415225E-07 21 1.0994458E-06 -1.9755267E-07 22 2.0594257E-06 -3.6998454E-07 23 3.8921445E-06 -6.9935921E-07 24 7.3363370E-06 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56 1.9266367E-05 8.7419283E-02 57 8.8466853E-06 3.2248411E-02 58 2.7212391E-07 6.2861540E-03 59 8.2383138E-07 4.9454676E-04 60 -3.4866006E-07 6.1613981E-06 61 1.2259662E-07 1.5329948E-06 62 -2.3500928E-08 -3.1035332E-07 *** Small-Component *** 63 1.2298138E-09 -2.2092494E-10 64 -3.1655150E-09 5.6869703E-10 65 6.0535939E-09 -1.0876343E-09 66 -7.3515941E-09 1.3209767E-09 67 9.2979180E-09 -1.6707968E-09 68 -7.8118058E-09 1.4040556E-09 69 9.7572538E-09 -1.7537050E-09 70 -4.9853227E-09 8.9652924E-10 71 1.0224896E-08 -1.8377846E-09 72 5.6281855E-10 -9.9779334E-11 73 1.4129799E-08 -2.5403877E-09 74 1.1304520E-08 -2.0273365E-09 75 2.7089905E-08 -4.8712000E-09 76 3.5327195E-08 -6.3395657E-09 77 6.2171744E-08 -1.1177988E-08 78 9.3369575E-08 -1.6758477E-08 79 1.5201878E-07 -2.7329622E-08 80 2.3736772E-07 -4.2611872E-08 81 3.7860494E-07 -6.8051328E-08 82 5.9730405E-07 -1.0725450E-07 83 9.4743013E-07 -1.7025872E-07 84 1.4984285E-06 -2.6912695E-07 85 2.3725927E-06 -4.2632141E-07 86 3.7530355E-06 -6.7419852E-07 87 5.9357383E-06 -1.0665762E-06 88 9.3799415E-06 -1.6853840E-06 89 1.4808080E-05 -2.6612389E-06 90 2.3339881E-05 -4.1951095E-06 91 3.6699437E-05 -6.5981586E-06 92 5.7495215E-05 -1.0340664E-05 93 8.9580609E-05 -1.6119775E-05 94 1.3844831E-04 -2.4931445E-05 95 2.1155401E-04 -3.8136251E-05 96 3.1843900E-04 -5.7488587E-05 97 4.7055954E-04 -8.5135202E-05 98 6.8077936E-04 -1.2356147E-04 99 9.6140449E-04 -1.7531986E-04 100 1.3170273E-03 -2.4174667E-04 101 1.7286595E-03 -3.1988723E-04 102 2.1383771E-03 -3.9918982E-04 103 2.4575055E-03 -4.6258413E-04 104 2.6047785E-03 -4.9389463E-04 105 2.5423261E-03 -4.8613783E-04 106 2.2729328E-03 -4.4366786E-04 107 1.8183212E-03 -3.7426045E-04 108 1.2417920E-03 -2.7554948E-04 109 6.8147774E-04 -1.3541164E-04 110 2.8208557E-04 4.5430961E-05 111 8.2939084E-05 2.3918331E-04 112 1.7403427E-05 4.0592577E-04 113 3.7267830E-06 5.1727576E-04 114 1.2782848E-06 5.5942496E-04 115 5.1259766E-07 5.2529345E-04 116 1.9304590E-07 4.1911013E-04 117 8.2555825E-08 2.6963340E-04 118 2.8195826E-08 1.2806928E-04 119 1.0806511E-08 3.9300165E-05 120 2.5752425E-10 6.3726063E-06 121 7.0361465E-10 4.1706109E-07 122 -2.4563600E-10 4.3201205E-09 123 6.9972410E-11 8.9350481E-10 124 -1.0708285E-11 -1.5006094E-10 RADIAL MOMENTS Sym Orb S+ 1 3.24402E+02 1.26444E+01 1.19913E-01 1.93614E-02 3.94642E-03 9.75671E-04 2 2.32079E+01 2.36009E+00 6.18240E-01 4.56422E-01 3.91017E-01 3.84138E-01 3 1.38202E+00 5.08165E-01 2.59412E+00 7.86044E+00 2.73332E+01 1.08147E+02 P- 1 7.00818E+00 2.21445E+00 5.98743E-01 4.52870E-01 4.17949E-01 4.58625E-01 2 3.12946E-01 3.79724E-01 3.43135E+00 1.39883E+01 6.63705E+01 3.61613E+02 P+ 1 6.91654E+00 2.20472E+00 6.00818E-01 4.55864E-01 4.21976E-01 4.64415E-01 2 3.10172E-01 3.78866E-01 3.43833E+00 1.40440E+01 6.67583E+01 3.64378E+02 **************************************************************************************************** **************************************************************************************************** Si [Ne]3s(2)3p(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 14.0 Atomic Mass = 28.0 Nuclear Radius = 7.583792E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.06666667 0.0 2.0 0.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 1.0 0.0 0.0 0.0 0.0 3 0.40000000 0.0 0.0 2.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.89461337749614E+02 Mass Energy = -2.89460951159787E+02 Kinetic Energy = 5.80182098988571E+02 Potential Energy = -5.80182485578398E+02 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 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7.6674437E-07 3.5555161E-05 120 -9.0422392E-07 4.1334202E-06 121 8.0098343E-07 1.2068285E-07 122 -7.1607049E-07 3.7217530E-08 123 4.2296459E-07 -2.6631319E-08 124 -1.8290515E-07 1.4772392E-08 2P+ 3P+ -4.2527058E+00 -2.7794246E-01 ------------ ------------ *** Large-Component *** 1 2.5208987E-10 -5.2884149E-11 2 -8.1998487E-10 1.7113076E-10 3 1.8112953E-09 -3.7636909E-10 4 -2.7524548E-09 5.6870413E-10 5 3.9030752E-09 -8.0686975E-10 6 -4.3779385E-09 9.0884042E-10 7 5.4812763E-09 -1.1587419E-09 8 -4.9354481E-09 1.0756482E-09 9 6.7906119E-09 -1.5149110E-09 10 -4.0350132E-09 9.7757613E-10 11 9.2023297E-09 -2.1083971E-09 12 1.8933611E-11 1.6021737E-10 13 1.6595565E-08 -3.6773223E-09 14 1.3815528E-08 -2.8013151E-09 15 4.1678819E-08 -8.9285044E-09 16 6.0764257E-08 -1.2934377E-08 17 1.2849463E-07 -2.7043803E-08 18 2.2340986E-07 -4.7945391E-08 19 4.3239831E-07 -9.0952475E-08 20 7.9442443E-07 -1.6986967E-07 21 1.5056832E-06 -3.1800251E-07 22 2.8169912E-06 -6.0046542E-07 23 5.3201062E-06 -1.1260595E-06 24 1.0019290E-05 -2.1326739E-06 25 1.8923459E-05 -4.0110118E-06 26 3.5714667E-05 -7.5951243E-06 27 6.7424060E-05 -1.4308188E-05 28 1.2712152E-04 -2.7027036E-05 29 2.3920338E-04 -5.0815031E-05 30 4.4844107E-04 -9.5390935E-05 31 8.3586738E-04 -1.7782133E-04 32 1.5445203E-03 -3.2905196E-04 33 2.8194860E-03 -6.0133073E-04 34 5.0660966E-03 -1.0829591E-03 35 8.9308580E-03 -1.9144350E-03 36 1.5401943E-02 -3.3167505E-03 37 2.5870779E-02 -5.6061772E-03 38 4.1936476E-02 -9.1660651E-03 39 6.4626520E-02 -1.4265294E-02 40 9.3145311E-02 -2.0774086E-02 41 1.2413508E-01 -2.7947556E-02 42 1.5229178E-01 -3.4620629E-02 43 1.7126064E-01 -3.9605679E-02 44 1.7309343E-01 -4.1766637E-02 45 1.5024621E-01 -3.8519232E-02 46 1.0533539E-01 -2.4563961E-02 47 5.6034490E-02 5.4567747E-03 48 2.1315585E-02 5.0954311E-02 49 5.6739162E-03 1.0415420E-01 50 1.3598913E-03 1.5386456E-01 51 5.2661915E-04 1.9017262E-01 52 2.8129033E-04 2.0379424E-01 53 1.5715353E-04 1.8761159E-01 54 9.1554834E-05 1.4151962E-01 55 4.5770034E-05 8.0877384E-02 56 1.7707245E-05 3.0927006E-02 57 3.2612030E-06 6.6165089E-03 58 5.5873056E-07 6.0662358E-04 59 -8.3441916E-08 7.1235104E-06 60 1.8168611E-08 1.0414741E-05 61 8.3044501E-10 -5.1063342E-06 62 -5.9202819E-10 9.4338788E-07 *** Small-Component *** 63 1.6772221E-09 -3.5589740E-10 64 -4.3157766E-09 9.1533544E-10 65 8.2534625E-09 -1.7496794E-09 66 -1.0021682E-08 2.1229629E-09 67 1.2676527E-08 -2.6844849E-09 68 -1.0648562E-08 2.2520793E-09 69 1.3304695E-08 -2.8141059E-09 70 -6.7948272E-09 1.4303230E-09 71 1.3945880E-08 -2.9441629E-09 72 7.7068348E-10 -1.8945556E-10 73 1.9276236E-08 -4.0467213E-09 74 1.5419048E-08 -3.3484921E-09 75 3.6956112E-08 -7.7268972E-09 76 4.8179440E-08 -1.0399983E-08 77 8.4801213E-08 -1.7754749E-08 78 1.2732216E-07 -2.7363636E-08 79 2.0731656E-07 -4.3555864E-08 80 3.2363680E-07 -6.9296845E-08 81 5.1622032E-07 -1.0880154E-07 82 8.1424904E-07 -1.7379677E-07 83 1.2914889E-06 -2.7306410E-07 84 2.0421653E-06 -4.3472731E-07 85 3.2331214E-06 -6.8501477E-07 86 5.1129113E-06 -1.0870533E-06 87 8.0842608E-06 -1.7146692E-06 88 1.2769692E-05 -2.7136796E-06 89 2.0147977E-05 -4.2766562E-06 90 3.1729816E-05 -6.7434458E-06 91 4.9831157E-05 -1.0585913E-05 92 7.7929346E-05 -1.6573330E-05 93 1.2110728E-04 -2.5761807E-05 94 1.8650542E-04 -3.9728115E-05 95 2.8364584E-04 -6.0488236E-05 96 4.2448398E-04 -9.0728461E-05 97 6.2309241E-04 -1.3355245E-04 98 8.9457328E-04 -1.9261987E-04 99 1.2507078E-03 -2.7099838E-04 100 1.6872618E-03 -3.6874515E-04 101 2.1636781E-03 -4.7755299E-04 102 2.5947149E-03 -5.7864289E-04 103 2.8769705E-03 -6.4766520E-04 104 2.9363404E-03 -6.6746839E-04 105 2.7470296E-03 -6.3523107E-04 106 2.3096978E-03 -5.5727399E-04 107 1.6677912E-03 -4.2754622E-04 108 9.7268130E-04 -2.2681488E-04 109 4.3043240E-04 4.1898248E-05 110 1.3620609E-04 3.2555068E-04 111 3.0159751E-05 5.5357036E-04 112 6.0129858E-06 6.8027700E-04 113 1.9369121E-06 6.9943196E-04 114 8.6064916E-07 6.2350181E-04 115 3.9995492E-07 4.7747919E-04 116 1.9383508E-07 2.9961211E-04 117 8.0615110E-08 1.4243523E-04 118 2.5924353E-08 4.5308545E-05 119 3.9967193E-09 8.0628454E-06 120 5.4288376E-10 6.1550994E-07 121 -5.1647197E-11 5.5741495E-09 122 2.6970095E-12 7.5431261E-09 123 3.5664910E-12 -3.0579085E-09 124 -6.5388859E-13 4.6924149E-10 RADIAL MOMENTS Sym Orb S+ 1 3.78165E+02 1.36504E+01 1.11058E-01 1.66037E-02 3.13274E-03 7.16629E-04 2 2.82737E+01 2.60479E+00 5.61039E-01 3.74867E-01 2.89735E-01 2.56090E-01 3 2.04419E+00 6.06135E-01 2.19887E+00 5.63467E+00 1.65198E+01 5.50040E+01 P- 1 8.65455E+00 2.46858E+00 5.33563E-01 3.57457E-01 2.90678E-01 2.79875E-01 2 5.00201E-01 4.74807E-01 2.78347E+00 9.22740E+00 3.56852E+01 1.59053E+02 P+ 1 8.52321E+00 2.45616E+00 5.35640E-01 3.60094E-01 2.93787E-01 2.83782E-01 2 4.94325E-01 4.73357E-01 2.79105E+00 9.27733E+00 3.59729E+01 1.60753E+02 **************************************************************************************************** **************************************************************************************************** P [Ne]3s(2)3p(3) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 15.0 Atomic Mass = 31.0 Nuclear Radius = 7.797518E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 0.0 0.0 0.0 0.0 2 0.60000000 0.0 1.0 2.0 0.0 0.0 0.0 0.0 3 0.20000000 0.0 0.0 3.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -3.41494668555921E+02 Mass Energy = -3.41494120299943E+02 Kinetic Energy = 6.84690241643614E+02 Potential Energy = -6.84690789899592E+02 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 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55 3.5156294E-05 3.7982787E-02 56 6.9724013E-06 9.8206047E-03 57 4.6640060E-06 1.2333933E-03 58 -4.6710201E-06 4.3257132E-05 59 4.6467421E-06 4.9896979E-06 60 -3.2091297E-06 -1.5282289E-06 61 1.3336776E-06 4.0520772E-07 62 -2.2853351E-07 -1.0710037E-07 *** Small-Component *** 63 2.2242550E-09 -5.2525436E-10 64 -5.7166326E-09 1.3500450E-09 65 1.0930928E-08 -2.5816125E-09 66 -1.3259809E-08 3.1320445E-09 67 1.6772018E-08 -3.9621840E-09 68 -1.4058963E-08 3.3226031E-09 69 1.7574955E-08 -4.1545827E-09 70 -8.8970542E-09 2.1077384E-09 71 1.8380979E-08 -4.3502042E-09 72 1.2196149E-09 -2.7488142E-10 73 2.5391628E-08 -6.0136889E-09 74 2.0789690E-08 -4.8861394E-09 75 4.8767013E-08 -1.1546761E-08 76 6.4492728E-08 -1.5188937E-08 77 1.1214389E-07 -2.6537051E-08 78 1.6993039E-07 -4.0056280E-08 79 2.7462238E-07 -6.4943948E-08 80 4.3109909E-07 -1.0169366E-07 81 6.8466725E-07 -1.6181357E-07 82 1.0831444E-06 -2.5564972E-07 83 1.7138874E-06 -4.0492188E-07 84 2.7142605E-06 -6.4084274E-07 85 4.2908400E-06 -1.0136511E-06 86 6.7906155E-06 -1.6036926E-06 87 1.0725392E-05 -2.5339391E-06 88 1.6943950E-05 -4.0028495E-06 89 2.6705484E-05 -6.3113415E-06 90 4.2033462E-05 -9.9357567E-06 91 6.5910209E-05 -1.5588058E-05 92 1.0290046E-04 -2.4350525E-05 93 1.5946062E-04 -3.7771457E-05 94 2.4469809E-04 -5.8034766E-05 95 3.7035373E-04 -8.8001632E-05 96 5.5113566E-04 -1.3130560E-04 97 8.0366585E-04 -1.9222603E-04 98 1.1447193E-03 -2.7538705E-04 99 1.5823689E-03 -3.8377504E-04 100 2.0977567E-03 -5.1403029E-04 101 2.6234115E-03 -6.5026946E-04 102 3.0495957E-03 -7.6459716E-04 103 3.2674674E-03 -8.2828622E-04 104 3.2137580E-03 -8.2668649E-04 105 2.8618741E-03 -7.6024700E-04 106 2.2185383E-03 -6.2192414E-04 107 1.4088036E-03 -3.8278577E-04 108 6.8849499E-04 -3.8736259E-05 109 2.4418835E-04 3.4058843E-04 110 6.0442222E-05 6.4819604E-04 111 1.1678510E-05 8.1555022E-04 112 3.2724410E-06 8.3705655E-04 113 1.4384435E-06 7.4317215E-04 114 7.6333216E-07 5.7254390E-04 115 3.7690471E-07 3.6980294E-04 116 1.8022582E-07 1.8719210E-04 117 6.1607461E-08 6.6892674E-05 118 1.0842995E-08 1.4387220E-05 119 4.7780644E-09 1.5031734E-06 120 -3.7264487E-09 4.3763758E-08 121 3.0547639E-09 4.2895400E-09 122 -1.7175339E-09 -1.1250011E-09 123 5.6917065E-10 2.5810312E-10 124 -7.3364259E-11 -5.6170877E-11 RADIAL MOMENTS Sym Orb S+ 1 4.36271E+02 1.46591E+01 1.03405E-01 1.43912E-02 2.52697E-03 5.37752E-04 2 3.38623E+01 2.85007E+00 5.13626E-01 3.13581E-01 2.20943E-01 1.77679E-01 3 2.79326E+00 6.99497E-01 1.92237E+00 4.30130E+00 1.09885E+01 3.18361E+01 P- 1 1.04716E+01 2.72162E+00 4.81582E-01 2.89910E-01 2.11051E-01 1.81402E-01 2 7.14865E-01 5.64748E-01 2.36356E+00 6.66593E+00 2.19658E+01 8.36319E+01 P+ 1 1.02886E+01 2.70601E+00 4.83691E-01 2.92305E-01 2.13571E-01 1.84222E-01 2 7.04372E-01 5.62555E-01 2.37171E+00 6.71196E+00 2.21940E+01 8.47943E+01 **************************************************************************************************** **************************************************************************************************** S [Ne]3s(2)3p(4) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 16.0 Atomic Mass = 32.0 Nuclear Radius = 7.865682E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 3.0 0.0 0.0 0.0 0.0 3 0.06666667 0.0 0.0 4.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -3.98597930035816E+02 Mass Energy = -3.98597199219471E+02 Kinetic Energy = 7.99448731203618E+02 Potential Energy = -7.99449462019964E+02 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -9.2326422E+01 -9.0612721E+00 -8.8731950E-01 ------------ ------------ ------------ *** Large-Component *** 1 -3.3390872E-08 9.2784086E-09 2.6964581E-09 2 3.7282173E-07 -1.0357130E-07 -3.0098025E-08 3 -7.1209563E-07 1.9781419E-07 5.7486092E-08 4 1.3690860E-06 -3.8031699E-07 -1.1052339E-07 5 -1.6087851E-06 4.4686972E-07 1.2986750E-07 6 2.2957297E-06 -6.3769706E-07 -1.8532744E-07 7 -2.1051951E-06 5.8467262E-07 1.6992531E-07 8 2.9319929E-06 -8.1440170E-07 -2.3669476E-07 9 -2.1061584E-06 5.8474790E-07 1.6996553E-07 10 3.5091460E-06 -9.7473044E-07 -2.8331253E-07 11 -1.5833253E-06 4.3911700E-07 1.2766794E-07 12 4.4391624E-06 -1.2332855E-06 -3.5848798E-07 13 -2.1838615E-07 5.9080842E-08 1.7249833E-08 14 6.4670798E-06 -1.7974870E-06 -5.2250669E-07 15 2.9854806E-06 -8.3301302E-07 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4.7781167E-04 115 3.5211667E-07 2.6340197E-04 116 1.3644316E-07 1.0824448E-04 117 3.8704055E-08 2.9062098E-05 118 3.9734207E-09 4.2214115E-06 119 1.1965383E-09 2.4843654E-07 120 -5.9296403E-10 4.6037968E-09 121 4.1527124E-10 -2.4159373E-09 122 -2.4255029E-10 3.1317205E-09 123 9.1254144E-11 -1.7796925E-09 124 -1.5587491E-11 3.9317240E-10 RADIAL MOMENTS Sym Orb S+ 1 4.98781E+02 1.56706E+01 9.67251E-02 1.25897E-02 2.06694E-03 4.11116E-04 2 3.99784E+01 3.09585E+00 4.73665E-01 2.66307E-01 1.72485E-01 1.27331E-01 3 3.63337E+00 7.90315E-01 1.71408E+00 3.41726E+00 7.76713E+00 1.99997E+01 P- 1 1.24617E+01 2.97403E+00 4.39051E-01 2.40152E-01 1.58412E-01 1.23122E-01 2 9.57005E-01 6.51731E-01 2.06324E+00 5.08719E+00 1.46724E+01 4.89874E+01 P+ 1 1.22129E+01 2.95468E+00 4.41210E-01 2.42373E-01 1.60523E-01 1.25256E-01 2 9.40030E-01 6.48629E-01 2.07192E+00 5.13040E+00 1.48613E+01 4.98372E+01 **************************************************************************************************** **************************************************************************************************** Cl [Ne]3s(2)3p(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 17.0 Atomic Mass = 35.0 Nuclear Radius = 8.062015E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 4.0 0.0 0.0 0.0 0.0 2 0.66666667 0.0 2.0 3.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -4.60938383849035E+02 Mass Energy = -4.60937391896770E+02 Kinetic Energy = 9.24810193049917E+02 Potential Energy = -9.24811185002183E+02 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -1.0529112E+02 -1.0675917E+01 -1.0795929E+00 ------------ ------------ ------------ *** Large-Component *** 1 -5.9776814E-08 1.6869218E-08 -5.1049851E-09 2 5.0867012E-07 -1.4352106E-07 4.3432098E-08 3 -9.6455798E-07 2.7215051E-07 -8.2356774E-08 4 1.8082327E-06 -5.1020165E-07 1.5439391E-07 5 -2.1330244E-06 6.0184500E-07 -1.8212288E-07 6 2.9998340E-06 -8.4646903E-07 2.5614735E-07 7 -2.7826613E-06 7.8517178E-07 -2.3758895E-07 8 3.8068647E-06 -1.0743148E-06 3.2508572E-07 9 -2.8046840E-06 7.9139754E-07 -2.3945233E-07 10 4.5198366E-06 -1.2757874E-06 3.8603966E-07 11 -2.1798074E-06 6.1496106E-07 -1.8602465E-07 12 5.6429538E-06 -1.5933696E-06 4.8213203E-07 13 -5.4003575E-07 1.5168685E-07 -4.5767568E-08 14 8.0675038E-06 -2.2791507E-06 6.8966540E-07 15 3.2883253E-06 -9.3057706E-07 2.8186566E-07 16 1.3808222E-05 -3.9032230E-06 1.1812180E-06 17 1.2408757E-05 -3.5104193E-06 1.0628208E-06 18 2.7902721E-05 -7.8916128E-06 2.3884978E-06 19 3.4877410E-05 -9.8692071E-06 2.9877145E-06 20 6.3384282E-05 -1.7935919E-05 5.4290823E-06 21 9.1780713E-05 -2.5981605E-05 7.8653663E-06 22 1.5449410E-04 -4.3743363E-05 1.3241864E-05 23 2.3880022E-04 -6.7642882E-05 2.0478335E-05 24 3.9190248E-04 -1.1106184E-04 3.3623371E-05 25 6.2364513E-04 -1.7685727E-04 5.3547770E-05 26 1.0161452E-03 -2.8844467E-04 8.7338819E-05 27 1.6374200E-03 -4.6544231E-04 1.4095521E-04 28 2.6611762E-03 -7.5802006E-04 2.2959783E-04 29 4.3022755E-03 -1.2291561E-03 3.7241830E-04 30 6.9607925E-03 -1.9976895E-03 6.0551573E-04 31 1.1193857E-02 -3.2338774E-03 9.8085762E-04 32 1.7887516E-02 -5.2189411E-03 1.5843900E-03 33 2.8228981E-02 -8.3566846E-03 2.5405353E-03 34 4.3766963E-02 -1.3237178E-02 4.0324412E-03 35 6.6037200E-02 -2.0609835E-02 6.2974917E-03 36 9.5828226E-02 -3.1320469E-02 9.6130082E-03 37 1.3140069E-01 -4.5976301E-02 1.4206600E-02 38 1.6589492E-01 -6.4226446E-02 2.0048855E-02 39 1.8523469E-01 -8.3051751E-02 2.6322476E-02 40 1.7271957E-01 -9.4188402E-02 3.0488559E-02 41 1.2488469E-01 -8.3269137E-02 2.7662160E-02 42 6.3878599E-02 -3.6085989E-02 1.2220247E-02 43 2.0658131E-02 5.0499188E-02 -1.8530025E-02 44 4.1286513E-03 1.6441668E-01 -6.3395420E-02 45 9.6683137E-04 2.7297079E-01 -1.2083718E-01 46 3.9184780E-04 3.0797402E-01 -1.7783484E-01 47 1.3471691E-04 2.2881955E-01 -1.8710441E-01 48 1.8574232E-05 1.0500409E-01 -1.0430151E-01 49 -1.3356923E-05 2.7457452E-02 4.7621032E-02 50 -1.7323145E-05 4.2927577E-03 1.9848468E-01 51 -1.1878605E-05 1.0917016E-03 2.9274242E-01 52 -7.9100207E-06 5.7528499E-04 3.0565566E-01 53 -3.6026244E-06 2.9650005E-04 2.3570318E-01 54 -2.0206434E-06 1.1359838E-04 1.2336251E-01 55 -9.8519406E-08 4.6071033E-05 3.7994498E-02 56 -6.3232574E-07 -2.6344734E-06 5.8786067E-03 57 6.0507711E-07 1.2426562E-05 4.1546289E-04 58 -6.5270267E-07 -1.1763080E-05 2.0709024E-05 59 5.7250850E-07 9.9985262E-06 -7.6013930E-06 60 -3.7602828E-07 -6.3789860E-06 5.6603754E-06 61 1.5771357E-07 2.6159225E-06 -2.4817883E-06 62 -3.0924132E-08 -5.0347897E-07 4.8708677E-07 *** Small-Component *** 63 -7.1996604E-07 2.0305342E-07 -6.1446315E-08 64 2.4749670E-06 -6.9802209E-07 2.1122956E-07 65 -2.9984953E-06 8.4567670E-07 -2.5591123E-07 66 4.9239642E-06 -1.3887277E-06 4.2024448E-07 67 -3.4252569E-06 9.6604936E-07 -2.9233613E-07 68 5.7108617E-06 -1.6106777E-06 4.8740741E-07 69 -1.8424474E-06 5.1966683E-07 -1.5725270E-07 70 6.1182596E-06 -1.7256128E-06 5.2218456E-07 71 9.4712515E-07 -2.6705113E-07 8.0822900E-08 72 7.5175891E-06 -2.1203343E-06 6.4162566E-07 73 5.0389538E-06 -1.4210393E-06 4.3004324E-07 74 1.1063870E-05 -3.1206283E-06 9.4431618E-07 75 1.1498589E-05 -3.2428408E-06 9.8135984E-07 76 1.8356147E-05 -5.1775701E-06 1.5667557E-06 77 2.2497577E-05 -6.3450083E-06 1.9201470E-06 78 3.2223849E-05 -9.0894456E-06 2.7505165E-06 79 4.1978593E-05 -1.1839954E-05 3.5830553E-06 80 5.7851547E-05 -1.6319465E-05 4.9384036E-06 81 7.7048531E-05 -2.1733859E-05 6.5772380E-06 82 1.0470955E-04 -2.9542225E-05 8.9398744E-06 83 1.4054848E-04 -3.9655228E-05 1.2000951E-05 84 1.9000267E-04 -5.3624098E-05 1.6227921E-05 85 2.5566379E-04 -7.2170397E-05 2.1842052E-05 86 3.4479285E-04 -9.7379924E-05 2.9471568E-05 87 4.6401270E-04 -1.3112461E-04 3.9688185E-05 88 6.2454846E-04 -1.7666780E-04 5.3475780E-05 89 8.3917800E-04 -2.3769523E-04 7.1960179E-05 90 1.1259869E-03 -3.1960856E-04 9.6774568E-05 91 1.5066403E-03 -4.2893964E-04 1.2992045E-04 92 2.0084492E-03 -5.7442476E-04 1.7405630E-04 93 2.6618387E-03 -7.6638575E-04 2.3237606E-04 94 3.4976164E-03 -1.0171001E-03 3.0868013E-04 95 4.5370703E-03 -1.3387798E-03 4.0688305E-04 96 5.7748367E-03 -1.7411418E-03 5.3025089E-04 97 7.1498253E-03 -2.2247186E-03 6.7959221E-04 98 8.5071669E-03 -2.7724893E-03 8.5072187E-04 99 9.5612919E-03 -3.3361747E-03 1.0306180E-03 100 9.8896811E-03 -3.8186251E-03 1.1917428E-03 101 9.0447693E-03 -4.0449578E-03 1.2817438E-03 102 6.9056030E-03 -3.7568919E-03 1.2158891E-03 103 4.0876913E-03 -2.7198998E-03 9.0346555E-04 104 1.7112568E-03 -9.6593348E-04 3.2717357E-04 105 4.5297233E-04 1.1028700E-03 -4.0450363E-04 106 7.4014280E-05 2.9415700E-03 -1.1338959E-03 107 1.4214114E-05 3.9975524E-03 -1.7691656E-03 108 4.6742492E-06 3.6913382E-03 -2.1309735E-03 109 1.3433075E-06 2.2444950E-03 -1.8349026E-03 110 1.3204851E-07 8.4289691E-04 -8.3711860E-04 111 -7.4354272E-08 1.8035963E-04 3.1267820E-04 112 -1.0435345E-07 2.3078922E-05 1.0666481E-03 113 -4.3062465E-08 4.7991255E-06 1.2874000E-03 114 -3.6237627E-08 2.0717907E-06 1.0999853E-03 115 -4.1882777E-09 8.7313736E-07 6.9413786E-04 116 -1.0085525E-08 2.7317592E-07 2.9729505E-04 117 3.8838563E-09 9.1836607E-08 7.4929067E-05 118 -4.1063322E-09 -5.3583455E-09 9.4868945E-06 119 3.0427617E-09 1.7483723E-08 5.4866633E-07 120 -2.2464695E-09 -1.3634562E-08 2.2417432E-08 121 1.4838204E-09 9.5573959E-09 -6.7770524E-09 122 -8.0803773E-10 -5.0832707E-09 4.1443657E-09 123 3.1457690E-10 1.7710946E-09 -1.4962519E-09 124 -6.4954956E-11 -2.9991744E-10 2.4324243E-10 2P- 3P- -8.1171048E+00 -5.0924625E-01 ------------ ------------ *** Large-Component *** 1 -9.4989393E-09 -2.5578005E-09 2 3.3936883E-08 9.1382686E-09 3 -4.6586156E-08 -1.2544352E-08 4 8.0997876E-08 2.1810371E-08 5 -7.3677280E-08 -1.9838857E-08 6 1.1570396E-07 3.1155114E-08 7 -7.6732284E-08 -2.0660673E-08 8 1.4248302E-07 3.8364953E-08 9 -5.7266814E-08 -1.5417573E-08 10 1.7549608E-07 4.7252250E-08 11 -1.2584550E-08 -3.3832753E-09 12 2.3194218E-07 6.2449325E-08 13 7.0968959E-08 1.9117158E-08 14 3.3729392E-07 9.0817199E-08 15 2.2405538E-07 6.0340123E-08 16 5.3693213E-07 1.4457299E-07 17 5.0831541E-07 1.3689112E-07 18 9.1929231E-07 2.4752462E-07 19 1.0502791E-06 2.8285255E-07 20 1.6708366E-06 4.4987919E-07 21 2.1309435E-06 5.7391754E-07 22 3.2299106E-06 8.6969190E-07 23 4.4583379E-06 1.2008266E-06 24 6.7851910E-06 1.8271565E-06 25 1.0102201E-05 2.7212867E-06 26 1.6067493E-05 4.3275119E-06 27 2.5978569E-05 6.9994362E-06 28 4.4197775E-05 1.1907634E-05 29 7.7394411E-05 2.0860291E-05 30 1.4054986E-04 3.7887923E-05 31 2.6122828E-04 7.0461541E-05 32 4.9536550E-04 1.3368545E-04 33 9.4901555E-04 2.5638315E-04 34 1.8253595E-03 4.9378020E-04 35 3.4950137E-03 9.4744535E-04 36 6.6161411E-03 1.7989329E-03 37 1.2297294E-02 3.3593248E-03 38 2.2304928E-02 6.1363099E-03 39 3.9092077E-02 1.0866583E-02 40 6.5077025E-02 1.8333940E-02 41 1.0057307E-01 2.8766820E-02 42 1.4160322E-01 4.1126599E-02 43 1.7975098E-01 5.3137521E-02 44 2.0223979E-01 6.1837998E-02 45 1.9096661E-01 6.1213278E-02 46 1.3881004E-01 3.8345824E-02 47 7.1533992E-02 -1.6406900E-02 48 2.4376476E-02 -9.2347493E-02 49 5.4589124E-03 -1.6383348E-01 50 1.2920938E-03 -2.1000947E-01 51 6.3597500E-04 -2.2238863E-01 52 4.0750203E-04 -1.9964737E-01 53 2.5296656E-04 -1.4678807E-01 54 1.3089136E-04 -8.1377683E-02 55 4.9057780E-05 -2.9678672E-02 56 6.4579519E-06 -5.7616053E-03 57 3.7275376E-06 -4.2600838E-04 58 -3.0279753E-06 -1.2655891E-05 59 2.3140231E-06 4.2241197E-06 60 -1.2096360E-06 -2.4075429E-06 61 3.6655478E-07 7.0520934E-07 62 -5.0072832E-08 -6.8002427E-08 *** Small-Component *** 63 -2.2732886E-10 -6.1197540E-11 64 1.2184998E-09 3.2802820E-10 65 -9.7980877E-10 -2.6360125E-10 66 2.4929737E-09 6.7078872E-10 67 -6.5541689E-10 -1.7553764E-10 68 3.3616584E-09 9.0372612E-10 69 8.6860762E-10 2.3607091E-10 70 4.7543450E-09 1.2773876E-09 71 3.7110102E-09 1.0032304E-09 72 7.9057823E-09 2.1237099E-09 73 9.0107035E-09 2.4336164E-09 74 1.4888225E-08 4.0006460E-09 75 1.9754316E-08 5.3306867E-09 76 3.0263250E-08 8.1374556E-09 77 4.3043535E-08 1.1608744E-08 78 6.4978200E-08 1.7479480E-08 79 9.6172426E-08 2.5929727E-08 80 1.4629135E-07 3.9367466E-08 81 2.2261606E-07 6.0004328E-08 82 3.4404087E-07 9.2615705E-08 83 5.3474554E-07 1.4410571E-07 84 8.4059098E-07 2.2634751E-07 85 1.3290739E-06 3.5812530E-07 86 2.1200199E-06 5.7098237E-07 87 3.3978338E-06 9.1554226E-07 88 5.4809493E-06 1.4764739E-06 89 8.8728992E-06 2.3910137E-06 90 1.4423031E-05 3.8863880E-06 91 2.3493791E-05 6.3327827E-06 92 3.8334831E-05 1.0334882E-05 93 6.2537715E-05 1.6868696E-05 94 1.0185235E-04 2.7488539E-05 95 1.6513695E-04 4.4612633E-05 96 2.6566844E-04 7.1868017E-05 97 4.2215035E-04 1.1443721E-04 98 6.5935510E-04 1.7928128E-04 99 1.0073375E-03 2.7517796E-04 100 1.4977078E-03 4.1204057E-04 101 2.1480065E-03 5.9709645E-04 102 2.9225294E-03 8.2339160E-04 103 3.6886988E-03 1.0551309E-03 104 4.2390402E-03 1.2312778E-03 105 4.3906824E-03 1.2980797E-03 106 4.0295313E-03 1.2322691E-03 107 3.1032030E-03 9.9491430E-04 108 1.8387318E-03 5.0815475E-04 109 7.7208430E-04 -1.7767521E-04 110 2.1340298E-04 -8.1464301E-04 111 3.8470564E-05 -1.1783591E-03 112 6.4823754E-06 -1.2317371E-03 113 2.8707819E-06 -1.0635317E-03 114 6.7198211E-07 -7.7864535E-04 115 1.1081128E-06 -4.6673760E-04 116 -6.3785618E-07 -2.1111645E-04 117 8.3812535E-07 -6.2675043E-05 118 -1.1729370E-06 -1.0060338E-05 119 1.1145605E-06 -4.8061175E-07 120 -1.3497806E-06 -1.5817405E-07 121 1.1919404E-06 1.3092281E-07 122 -1.0649280E-06 -1.1540879E-07 123 6.2878752E-07 6.7538233E-08 124 -2.7187133E-07 -2.9058059E-08 2P+ 3P+ -8.0524144E+00 -5.0405624E-01 ------------ ------------ *** Large-Component *** 1 6.5235976E-10 1.7540861E-10 2 -2.1214874E-09 -5.6992570E-10 3 4.6762059E-09 1.2553568E-09 4 -7.1053628E-09 -1.9057491E-09 5 1.0047972E-08 2.6937095E-09 6 -1.1289550E-08 -3.0230164E-09 7 1.4046263E-08 3.7594717E-09 8 -1.2755155E-08 -3.4064028E-09 9 1.7239906E-08 4.6090693E-09 10 -1.0669403E-08 -2.8351963E-09 11 2.2881057E-08 6.1173336E-09 12 -1.2301909E-09 -2.8038030E-10 13 3.9861148E-08 1.0669510E-08 14 3.0484252E-08 8.2889463E-09 15 9.6831099E-08 2.5962713E-08 16 1.3712467E-07 3.7071056E-08 17 2.9243548E-07 7.8540282E-08 18 5.0294909E-07 1.3569266E-07 19 9.7273816E-07 2.6158547E-07 20 1.7780974E-06 4.7925665E-07 21 3.3619437E-06 9.0474132E-07 22 6.2704629E-06 1.6895231E-06 23 1.1812031E-05 3.1800921E-06 24 2.2192830E-05 5.9796480E-06 25 4.1807645E-05 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-4.3437253E-07 -2.3155467E-05 58 -1.2825107E-06 -1.5494548E-05 59 2.0044630E-06 1.7291702E-05 60 -1.6428424E-06 -1.3149751E-05 61 7.7229152E-07 6.0637826E-06 62 -1.6736692E-07 -1.3145734E-06 *** Small-Component *** 63 3.6869407E-09 9.9228419E-10 64 -9.4633789E-09 -2.5463038E-09 65 1.8096177E-08 4.8678116E-09 66 -2.1935867E-08 -5.8972388E-09 67 2.7759336E-08 7.4584915E-09 68 -2.3243259E-08 -6.2344148E-09 69 2.9103014E-08 7.8019017E-09 70 -1.4702328E-08 -3.9149833E-09 71 3.0509467E-08 8.1589410E-09 72 2.0180484E-09 6.0861656E-10 73 4.2278895E-08 1.1302880E-08 74 3.4372411E-08 9.3445515E-09 75 8.1291374E-08 2.1772143E-08 76 1.0672539E-07 2.8862656E-08 77 1.8679577E-07 5.0120259E-08 78 2.8139384E-07 7.5941344E-08 79 4.5691659E-07 1.2277146E-07 80 7.1426963E-07 1.9254046E-07 81 1.1376292E-06 3.0593939E-07 82 1.7951884E-06 4.8363661E-07 83 2.8446566E-06 7.6540624E-07 84 4.4976109E-06 1.2114038E-06 85 7.1141095E-06 1.9148545E-06 86 1.1244357E-05 3.0287197E-06 87 1.7756976E-05 4.7814257E-06 88 2.8013019E-05 7.5476433E-06 89 4.4105461E-05 1.1884084E-05 90 6.9265795E-05 1.8676545E-05 91 1.0832380E-04 2.9223173E-05 92 1.6840404E-04 4.5481963E-05 93 2.5952170E-04 7.0181311E-05 94 3.9521121E-04 1.0709618E-04 95 5.9258156E-04 1.6102794E-04 96 8.7198059E-04 2.3795180E-04 97 1.2546989E-03 3.4446883E-04 98 1.7553740E-03 4.8614965E-04 99 2.3618167E-03 6.6154030E-04 100 3.0082335E-03 8.5385578E-04 101 3.5701649E-03 1.0274079E-03 102 3.9081305E-03 1.1405433E-03 103 3.9205902E-03 1.1655387E-03 104 3.5396881E-03 1.0905673E-03 105 2.7441761E-03 8.8150946E-04 106 1.7122688E-03 4.8527797E-04 107 8.0980832E-04 -6.5253483E-05 108 2.7580121E-04 -6.0895244E-04 109 6.5687087E-05 -9.7882941E-04 110 1.3180427E-05 -1.1142027E-03 111 4.1737600E-06 -1.0542152E-03 112 2.1976682E-06 -8.6955088E-04 113 1.1921872E-06 -6.2447988E-04 114 6.6449078E-07 -3.7614086E-04 115 2.7630041E-07 -1.7762944E-04 116 1.0721874E-07 -5.9119631E-05 117 1.0804472E-08 -1.1895895E-05 118 5.8055249E-09 -1.1428638E-06 119 -5.2392399E-10 -2.8201879E-08 120 -1.2434517E-09 -1.5692747E-08 121 1.6190800E-09 1.4557821E-08 122 -1.0907671E-09 -9.2019045E-09 123 4.0816404E-10 3.5213362E-09 124 -6.6662704E-11 -6.3186300E-10 RADIAL MOMENTS Sym Orb S+ 1 5.65757E+02 1.66851E+01 9.08432E-02 1.11035E-02 1.71145E-03 3.19486E-04 2 4.66288E+01 3.34213E+00 4.39507E-01 2.29037E-01 1.37312E-01 9.37282E-02 3 4.56750E+00 8.79598E-01 1.54983E+00 2.79259E+00 5.73040E+00 1.33102E+01 P- 1 1.46275E+01 3.22615E+00 4.03544E-01 2.02345E-01 1.22094E-01 8.66760E-02 2 1.22687E+00 7.36839E-01 1.83532E+00 4.03031E+00 1.03622E+01 3.08868E+01 P+ 1 1.42962E+01 3.20248E+00 4.05765E-01 2.04434E-01 1.23908E-01 8.83491E-02 2 1.20116E+00 7.32644E-01 1.84454E+00 4.07139E+00 1.05233E+01 3.15376E+01 **************************************************************************************************** **************************************************************************************************** Ar [Ne]3s(2)3p(6) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 18.0 Atomic Mass = 40.0 Nuclear Radius = 8.365671E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 2 2 Open Shells 0 0 0 ENERGIES Total Energy = -5.28683762338418E+02 Mass Energy = -5.28682398736832E+02 Kinetic Energy = 1.06112996754112E+03 Potential Energy = -1.06113133114271E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 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