***************************************************************************************************************** Sc [Ar]4s(2)3d(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 21.0 Atomic Mass = 45.0 Nuclear Radius = 8.644967E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.60000000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 ENERGIES Total Energy = -7.63378737995556E+02 Mass Energy = -7.63375898812841E+02 Kinetic Energy = 1.53412396690945E+03 Potential Energy = -1.53412680609217E+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 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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.6688459E+02 -1.9265777E+01 -2.5916337E+00 -2.1142131E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -2.0642980E-07 6.1099755E-08 -2.1529365E-08 5.1233747E-09 2 1.2290400E-06 -3.6374019E-07 1.2816771E-07 -3.0500207E-08 3 -2.2517509E-06 6.6641218E-07 -2.3480856E-07 5.5884036E-08 4 4.0420916E-06 -1.1962970E-06 4.2150394E-07 -1.0032403E-07 5 -4.7357006E-06 1.4015563E-06 -4.9379353E-07 1.1755259E-07 6 6.5392702E-06 -1.9354784E-06 6.8189000E-07 -1.6234519E-07 7 -6.0998803E-06 1.8053146E-06 -6.3595215E-07 1.5146315E-07 8 8.2067498E-06 -2.4293201E-06 8.5577498E-07 -2.0382557E-07 9 -6.1749018E-06 1.8274344E-06 -6.4356326E-07 1.5340382E-07 10 9.6419602E-06 -2.8548729E-06 1.0055431E-06 -2.3961637E-07 11 -4.9674640E-06 1.4695352E-06 -5.1716427E-07 1.2351246E-07 12 1.1821753E-05 -3.5018961E-06 1.2333017E-06 -2.9402347E-07 13 -1.8307468E-06 5.3915264E-07 -1.8886961E-07 4.5645425E-08 14 1.6397266E-05 -4.8608575E-06 1.7119165E-06 -4.0818975E-07 15 5.3400393E-06 -1.5895795E-06 5.6199483E-07 -1.3271343E-07 16 2.6996689E-05 -8.0104272E-06 2.8217210E-06 -6.7254438E-07 17 2.2063115E-05 -6.5583474E-06 2.3141165E-06 -5.4941486E-07 18 5.2540007E-05 -1.5604430E-05 5.4985553E-06 -1.3095710E-06 19 6.2504115E-05 -1.8583895E-05 6.5542168E-06 -1.5584160E-06 20 1.1583315E-04 -3.4434318E-05 1.2137108E-05 -2.8889677E-06 21 1.6337472E-04 -4.8604714E-05 1.7139979E-05 -4.0776362E-06 22 2.7622821E-04 -8.2199923E-05 2.8978682E-05 -6.8961482E-06 23 4.2077096E-04 -1.2530695E-04 4.4190576E-05 -1.0514579E-05 24 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115 -3.2160496E-09 -5.6998167E-06 116 -8.0026708E-09 -1.8632483E-06 117 1.4859060E-09 -5.8422408E-07 118 -2.7860199E-09 -1.5772317E-07 119 1.5358480E-09 -9.4030410E-09 120 -1.0373027E-09 -1.0329000E-08 121 6.1844140E-10 3.8637157E-09 122 -3.2339288E-10 -8.9770955E-10 123 1.2320879E-10 -3.8414410E-11 124 -2.3795263E-11 3.8492539E-11 3D- -3.3606677E-01 ------------ *** Large-Component *** 1 6.1219006E-10 2 -5.8001793E-10 3 1.8105552E-09 4 -2.0334986E-10 5 4.0500314E-09 6 3.2002677E-09 7 1.2849275E-08 8 1.9961662E-08 9 5.7182928E-08 10 1.2011113E-07 11 3.4363614E-07 12 8.9452783E-07 13 2.7239553E-06 14 8.0881553E-06 15 2.5439142E-05 16 7.8379514E-05 17 2.4237539E-04 18 7.3225666E-04 19 2.1459616E-03 20 5.7728247E-03 21 1.3770157E-02 22 2.9553093E-02 23 6.0049480E-02 24 1.0886673E-01 25 1.6342465E-01 26 2.0667408E-01 27 2.2839512E-01 28 2.1773081E-01 29 1.7119455E-01 30 1.0526833E-01 31 4.4324326E-02 32 9.4614070E-03 33 6.0430413E-04 34 5.9322974E-06 35 2.5226115E-07 36 -2.0534317E-07 *** Small-Component *** 37 8.6367931E-11 38 -1.3698823E-10 39 4.3528675E-10 40 -3.3174528E-10 41 1.3550926E-09 42 3.1364497E-11 43 4.7451337E-09 44 4.9601476E-09 45 2.1770714E-08 46 4.1010623E-08 47 1.2185789E-07 48 2.8086308E-07 49 7.4546208E-07 50 1.8213642E-06 51 4.6002502E-06 52 1.1136145E-05 53 2.6737502E-05 54 6.2228266E-05 55 1.3988267E-04 56 2.8787314E-04 57 5.2447680E-04 58 8.5886021E-04 59 1.3308341E-03 60 1.8394799E-03 61 2.1049155E-03 62 2.0289687E-03 63 1.7089247E-03 64 1.2416204E-03 65 7.4401877E-04 66 3.4866492E-04 67 1.1188119E-04 68 1.8195626E-05 69 8.8377297E-07 70 3.8795199E-09 71 5.0387659E-10 72 -1.3493674E-09 3D+ -3.3529452E-01 ------------ *** Large-Component *** 1 1.2355033E-10 2 -3.3640387E-11 3 5.7910641E-10 4 8.2738684E-10 5 3.4309043E-09 6 9.3169030E-09 7 2.8890478E-08 8 8.6712562E-08 9 2.6303048E-07 10 7.9829234E-07 11 2.4164232E-06 12 7.2843316E-06 13 2.1719186E-05 14 6.3752463E-05 15 1.8350330E-04 16 5.1804966E-04 17 1.4223603E-03 18 3.6792114E-03 19 8.6364389E-03 20 1.8241949E-02 21 3.6077523E-02 22 6.7690792E-02 23 1.1212596E-01 24 1.5762706E-01 25 1.9278437E-01 26 2.1061372E-01 27 2.0298841E-01 28 1.6652863E-01 29 1.1193654E-01 30 5.6692043E-02 31 1.7802557E-02 32 2.4574856E-03 33 9.1614265E-05 34 -2.7199933E-06 35 1.5708739E-06 36 -4.1345806E-07 *** Small-Component *** 37 3.2456364E-10 38 -2.0123179E-11 39 1.0273690E-09 40 1.3878734E-09 41 4.2376153E-09 42 9.4996703E-09 43 2.3199406E-08 44 5.5429282E-08 45 1.3261111E-07 46 3.1705018E-07 47 7.5363539E-07 48 1.7809162E-06 49 4.1555580E-06 50 9.5340074E-06 51 2.1427077E-05 52 4.7193712E-05 53 1.0102869E-04 54 2.0365334E-04 55 3.7238558E-04 56 6.1254017E-04 57 9.4327675E-04 58 1.3779300E-03 59 1.7768926E-03 60 1.9445469E-03 61 1.8513174E-03 62 1.5743889E-03 63 1.1811622E-03 64 7.5428906E-04 65 3.9466641E-04 66 1.5559273E-04 67 3.8032807E-05 68 4.0867221E-06 69 1.1859480E-07 70 -2.7424231E-09 71 1.2329709E-09 72 -2.5270006E-10 RADIAL MOMENTS Sym Orb

S+ 1 8.79910E+02 2.07772E+01 7.29750E-02 7.16260E-03 8.85928E-04 1.32570E-04 2 7.90102E+01 4.34083E+00 3.40509E-01 1.37098E-01 6.32483E-02 3.31037E-02 3 1.02805E+01 1.29334E+00 1.07307E+00 1.32468E+00 1.83320E+00 2.82531E+00 4 6.46972E-01 3.22558E-01 3.93804E+00 1.78791E+01 9.21359E+01 5.34827E+02 P- 1 2.51797E+01 4.24304E+00 3.04457E-01 1.14308E-01 5.12766E-02 2.68604E-02 2 3.01844E+00 1.16173E+00 1.16750E+00 1.60148E+00 2.51468E+00 4.48981E+00 P+ 1 2.42950E+01 4.19542E+00 3.06966E-01 1.16062E-01 5.24008E-02 2.76191E-02 2 2.92071E+00 1.15240E+00 1.17504E+00 1.62215E+00 2.56368E+00 4.60762E+00 D- 1 8.77432E-01 7.94005E-01 1.68939E+00 3.70143E+00 1.01853E+01 3.41756E+01 D+ 1 8.73041E-01 7.92175E-01 1.69303E+00 3.71689E+00 1.02470E+01 3.44423E+01 ***************************************************************************************************************** ***************************************************************************************************************** Ti [Ar]4s(2)3d(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 22.0 Atomic Mass = 48.0 Nuclear Radius = 8.802720E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.13333333 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 0.0 0.0 ENERGIES Total Energy = -8.52819823345789E+02 Mass Energy = -8.52816218800118E+02 Kinetic Energy = 1.71464738030722E+03 Potential Energy = -1.71465098485289E+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 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 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5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 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4.1038314E-05 1.4116112E-05 91 6.6335857E-05 2.2837893E-05 92 1.0736832E-04 3.6975775E-05 93 1.7357350E-04 5.9846316E-05 94 2.7959936E-04 9.6519961E-05 95 4.4703730E-04 1.5465894E-04 96 7.0640236E-04 2.4511184E-04 97 1.0975102E-03 3.8258940E-04 98 1.6678301E-03 5.8539794E-04 99 2.4613101E-03 8.7294023E-04 100 3.4836528E-03 1.2536082E-03 101 4.6341886E-03 1.6983478E-03 102 5.6665590E-03 2.1192425E-03 103 6.2637471E-03 2.3967258E-03 104 6.1370026E-03 2.4305397E-03 105 5.0423089E-03 2.0716577E-03 106 3.1799743E-03 1.1061282E-03 107 1.4204132E-03 -3.1878675E-04 108 4.1595490E-04 -1.6015760E-03 109 7.3718858E-05 -2.2748516E-03 110 8.1757974E-06 -2.2769931E-03 111 1.0486782E-06 -1.7590028E-03 112 -1.1333261E-06 -1.0178716E-03 113 -1.3101238E-07 -4.1506298E-04 114 -1.4585407E-06 -1.1247130E-04 115 4.9305219E-07 -2.1063429E-05 116 -1.6000565E-06 -4.6197500E-06 117 1.1974439E-06 -1.2257423E-06 118 -1.9373312E-06 -5.4362661E-07 119 1.8141489E-06 1.1813664E-07 120 -2.2018418E-06 -2.2324268E-07 121 1.9457529E-06 1.9205765E-07 122 -1.7399322E-06 -1.7242644E-07 123 1.0278195E-06 1.0200873E-07 124 -4.4450278E-07 -4.4178322E-08 2P+ 3P+ -1.7759280E+01 -1.7966197E+00 ------------ ------------ *** Large-Component *** 1 2.2611794E-09 7.7719653E-10 2 -7.3634988E-09 -2.5310753E-09 3 1.6219328E-08 5.5753977E-09 4 -2.4695782E-08 -8.4903017E-09 5 3.4862961E-08 1.1988119E-08 6 -3.9357750E-08 -1.3539015E-08 7 4.8680311E-08 1.6752466E-08 8 -4.4863217E-08 -1.5452931E-08 9 5.9272624E-08 2.0421823E-08 10 -3.8907127E-08 -1.3440470E-08 11 7.6672838E-08 2.6445469E-08 12 -1.0715105E-08 -3.7973869E-09 13 1.2722142E-07 4.3880255E-08 14 8.2518685E-08 2.8193389E-08 15 2.9363250E-07 1.0116741E-07 16 3.9084542E-07 1.3412795E-07 17 8.5622266E-07 2.9469780E-07 18 1.4349796E-06 4.9308143E-07 19 2.7881952E-06 9.5916463E-07 20 5.0363424E-06 1.7315616E-06 21 9.5057488E-06 3.2697492E-06 22 1.7610236E-05 6.0569726E-06 23 3.3063556E-05 1.1375485E-05 24 6.1805654E-05 2.1268150E-05 25 1.1596490E-04 3.9920777E-05 26 2.1718325E-04 7.4802164E-05 27 4.0645737E-04 1.4009560E-04 28 7.5794953E-04 2.6151983E-04 29 1.4060210E-03 4.8585322E-04 30 2.5863994E-03 8.9564491E-04 31 4.7026737E-03 1.6334613E-03 32 8.4205069E-03 2.9377541E-03 33 1.4791614E-02 5.1937391E-03 34 2.5358589E-02 8.9869171E-03 35 4.2050072E-02 1.5092078E-02 36 6.6488788E-02 2.4243024E-02 37 9.8583267E-02 3.6590461E-02 38 1.3521195E-01 5.1157857E-02 39 1.6973305E-01 6.5804146E-02 40 1.9038645E-01 7.6649476E-02 41 1.8080402E-01 7.4213135E-02 42 1.3610740E-01 4.3540769E-02 43 7.6862295E-02 -2.0765528E-02 44 3.0872251E-02 -1.0328725E-01 45 8.3909701E-03 -1.7874192E-01 46 1.7197305E-03 -2.2651730E-01 47 4.5266211E-04 -2.3183566E-01 48 1.6362290E-04 -1.9021936E-01 49 5.8782760E-05 -1.2024972E-01 50 1.8282054E-05 -5.5922175E-02 51 5.5645868E-06 -1.8487324E-02 52 -1.4607465E-06 -4.7963704E-03 53 -4.0860975E-07 -1.4815191E-03 54 -2.5627500E-06 -6.1137166E-04 55 6.9435892E-07 -2.1434357E-04 56 -1.4122734E-06 -6.5217549E-05 57 9.5333753E-07 -4.5592104E-06 58 -6.6820040E-07 -4.2294579E-06 59 3.6732820E-07 1.7916169E-06 60 -1.6414299E-07 -9.3605819E-07 61 5.5521201E-08 4.4583023E-07 62 -1.1062965E-08 -1.2709317E-07 *** Small-Component *** 63 1.0167076E-08 3.4936061E-09 64 -2.5983876E-08 -8.9283531E-09 65 4.9706659E-08 1.7079194E-08 66 -6.0128910E-08 -2.0658875E-08 67 7.6250906E-08 2.6196393E-08 68 -6.3682772E-08 -2.1874859E-08 69 8.0158906E-08 2.7533417E-08 70 -4.0215272E-08 -1.3804823E-08 71 8.4451325E-08 2.9002499E-08 72 5.9160916E-09 2.0526863E-09 73 1.1753034E-07 4.0364199E-08 74 9.5513041E-08 3.2845325E-08 75 2.2619932E-07 7.7702513E-08 76 2.9604650E-07 1.0175804E-07 77 5.1929695E-07 1.7842171E-07 78 7.8006021E-07 2.6808516E-07 79 1.2681905E-06 4.3578966E-07 80 1.9786520E-06 6.7999053E-07 81 3.1523288E-06 1.0833702E-06 82 4.9672385E-06 1.7071740E-06 83 7.8680285E-06 2.7044781E-06 84 1.2422771E-05 4.2703940E-06 85 1.9629788E-05 6.7493554E-06 86 3.0968223E-05 1.0650116E-05 87 4.8806748E-05 1.6791481E-05 88 7.6754969E-05 2.6419832E-05 89 1.2035405E-04 4.1458476E-05 90 1.8787695E-04 6.4786045E-05 91 2.9138067E-04 1.0062979E-04 92 4.4776466E-04 1.5496963E-04 93 6.7955270E-04 2.3591346E-04 94 1.0150029E-03 3.5392857E-04 95 1.4864422E-03 5.2166514E-04 96 2.1235557E-03 7.5220343E-04 97 2.9331936E-03 1.0522529E-03 98 3.8620056E-03 1.4075426E-03 99 4.7668542E-03 1.7685721E-03 100 5.4413876E-03 2.0580104E-03 101 5.6841141E-03 2.2029295E-03 102 5.3051745E-03 2.1351624E-03 103 4.1918963E-03 1.7201412E-03 104 2.6253673E-03 8.3980179E-04 105 1.2333873E-03 -3.3279205E-04 106 4.1211128E-04 -1.3779842E-03 107 9.3176338E-05 -1.9838826E-03 108 1.5884585E-05 -2.0914960E-03 109 3.4777017E-06 -1.7807123E-03 110 1.0456347E-06 -1.2154084E-03 111 3.1252544E-07 -6.3914946E-04 112 8.0698675E-08 -2.4725907E-04 113 2.0686619E-08 -6.7996557E-05 114 -4.7753399E-09 -1.4675290E-05 115 -6.8101369E-10 -3.7701182E-06 116 -5.8087066E-09 -1.2948725E-06 117 1.5905406E-09 -3.7700850E-07 118 -2.3992155E-09 -9.5976839E-08 119 1.4452159E-09 -5.1833287E-09 120 -9.0762047E-10 -4.5946316E-09 121 4.7623041E-10 1.7359353E-09 122 -2.1034129E-10 -7.8689318E-10 123 6.9132836E-11 3.1097772E-10 124 -1.2522647E-11 -7.1665592E-11 3D- -3.9776349E-01 ------------ *** Large-Component *** 1 8.6820881E-10 2 -8.0678977E-10 3 2.5267824E-09 4 -1.6999738E-10 5 5.5337694E-09 6 5.0224451E-09 7 1.7463212E-08 8 3.0051958E-08 9 7.8618457E-08 10 1.7657687E-07 11 4.7980051E-07 12 1.2914082E-06 13 3.8396630E-06 14 1.1536839E-05 15 3.5886476E-05 16 1.1076329E-04 17 3.4053158E-04 18 1.0266643E-03 19 2.9730345E-03 20 7.8478212E-03 21 1.8338258E-02 22 3.9074290E-02 23 7.7784260E-02 24 1.3318893E-01 25 1.8699493E-01 26 2.2209422E-01 27 2.2864123E-01 28 1.9948377E-01 29 1.4109231E-01 30 7.5639286E-02 31 2.5872956E-02 32 3.9709582E-03 33 1.5985510E-04 34 -3.8429753E-06 35 2.6910777E-06 36 -7.9407992E-07 *** Small-Component *** 37 9.2749493E-11 38 -7.9109369E-11 39 3.7425237E-10 40 -3.5740252E-11 41 1.2683941E-09 42 1.0582709E-09 43 5.3686284E-09 44 9.1619722E-09 45 2.8281101E-08 46 6.2627847E-08 47 1.6822487E-07 48 4.0800417E-07 49 1.0492322E-06 50 2.6003418E-06 51 6.4887884E-06 52 1.5739348E-05 53 3.7565069E-05 54 8.7249925E-05 55 1.9380201E-04 56 3.9136414E-04 57 6.9848037E-04 58 1.1355587E-03 59 1.7238833E-03 60 2.2504577E-03 61 2.4085034E-03 62 2.1803418E-03 63 1.7107521E-03 64 1.1375526E-03 65 6.1318239E-04 66 2.5052069E-04 67 6.5301508E-05 68 7.6321583E-06 69 2.3195116E-07 70 -7.2167955E-09 71 2.5964890E-09 72 -1.8102277E-09 3D+ -3.9638484E-01 ------------ *** Large-Component *** 1 1.8901214E-10 2 -1.0072854E-10 3 9.7807048E-10 4 8.5710220E-10 5 5.5545072E-09 6 1.2093372E-08 7 4.3382517E-08 8 1.1966090E-07 9 3.8112446E-07 10 1.1229232E-06 11 3.4511116E-06 12 1.0285518E-05 13 3.0761064E-05 14 8.9739865E-05 15 2.5813491E-04 16 7.2576100E-04 17 1.9790115E-03 18 5.0371885E-03 19 1.1594262E-02 20 2.4164998E-02 21 4.7501077E-02 22 8.6357363E-02 23 1.3496223E-01 24 1.7855844E-01 25 2.0614992E-01 26 2.1091480E-01 27 1.8749460E-01 28 1.3988213E-01 29 8.3596237E-02 30 3.5786790E-02 31 8.6973478E-03 32 8.1437593E-04 33 1.9318530E-05 34 -1.0903074E-06 35 4.2790314E-07 36 -9.0838814E-08 *** Small-Component *** 37 5.0021231E-10 38 -1.7656955E-10 39 1.7921620E-09 40 1.3901762E-09 41 6.9343923E-09 42 1.2173979E-08 43 3.4850495E-08 44 7.6155005E-08 45 1.9192612E-07 46 4.4518159E-07 47 1.0753850E-06 48 2.5126662E-06 49 5.8828160E-06 50 1.3415830E-05 51 3.0135641E-05 52 6.6108209E-05 53 1.4055903E-04 54 2.7881059E-04 55 4.9990850E-04 56 8.1141976E-04 57 1.2419620E-03 58 1.7579288E-03 59 2.1387997E-03 60 2.2027746E-03 61 1.9796762E-03 62 1.5766453E-03 63 1.0910088E-03 64 6.3359542E-04 65 2.9474458E-04 66 9.8217902E-05 67 1.8580770E-05 68 1.3542793E-06 69 2.5011200E-08 70 -1.1008947E-09 71 3.3666976E-10 72 -5.5738021E-11 RADIAL MOMENTS Sym Orb

S+ 1 9.70467E+02 2.18101E+01 6.95297E-02 6.50197E-03 7.66109E-04 1.09185E-04 2 8.86106E+01 4.59366E+00 3.22244E-01 1.22739E-01 5.35317E-02 2.64728E-02 3 1.18707E+01 1.38516E+00 1.00562E+00 1.16370E+00 1.50947E+00 2.18051E+00 4 7.24676E-01 3.40256E-01 3.74100E+00 1.61772E+01 7.96170E+01 4.42448E+02 P- 1 2.83053E+01 4.49899E+00 2.86851E-01 1.01376E-01 4.27753E-02 2.10664E-02 2 3.51525E+00 1.25295E+00 1.08533E+00 1.38449E+00 2.02144E+00 3.35602E+00 P+ 1 2.72095E+01 4.44345E+00 2.89445E-01 1.03082E-01 4.38028E-02 2.17182E-02 2 3.38877E+00 1.24177E+00 1.09305E+00 1.40420E+00 2.06492E+00 3.45326E+00 D- 1 1.10111E+00 8.92613E-01 1.49674E+00 2.90271E+00 7.08110E+00 2.11275E+01 D+ 1 1.09465E+00 8.90173E-01 1.50071E+00 2.91798E+00 7.13627E+00 2.13435E+01 ***************************************************************************************************************** ***************************************************************************************************************** V [Ar]4s(2)3d(3) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 23.0 Atomic Mass = 51.0 Nuclear Radius = 8.954030E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.03333333 0.0 0.0 0.0 3.0 0.0 0.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 0.0 0.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 0.0 0.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 0.0 0.0 ENERGIES Total Energy = -9.48188656205092E+02 Mass Energy = -9.48184122080873E+02 Kinetic Energy = 1.90729097585048E+03 Potential Energy = -1.90729550997470E+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 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 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29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.0297035E+02 -2.4184457E+01 -3.2409361E+00 -2.3457960E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -3.1695627E-07 9.5511274E-08 -3.4613062E-08 7.9595245E-09 2 1.7038902E-06 -5.1340463E-07 1.8605533E-07 -4.2784469E-08 3 -3.0375865E-06 9.1523891E-07 -3.3168390E-07 7.6269024E-08 4 5.3837419E-06 -1.6221754E-06 5.8788724E-07 -1.3517792E-07 5 -6.2231635E-06 1.8750007E-06 -6.7953268E-07 1.5623831E-07 6 8.6036325E-06 -2.5924204E-06 9.3956080E-07 -2.1601674E-07 7 -7.9327630E-06 2.3899355E-06 -8.6621958E-07 1.9912435E-07 8 1.0770778E-05 -3.2456812E-06 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2.3046275E-05 2.7313661E-01 58 2.0518384E-07 8.9164438E-07 -1.2200315E-05 1.5084810E-01 59 -1.3312976E-07 -4.8249012E-07 6.8038112E-06 4.2704804E-02 60 7.3030978E-08 2.0182798E-07 -3.8687445E-06 4.4572100E-03 61 -2.8886327E-08 -5.6344076E-08 1.8441230E-06 1.3051936E-04 62 6.1166175E-09 7.0605090E-09 -5.1022875E-07 -5.2659648E-06 *** Small-Component *** 63 -1.2178966E-06 3.6679266E-07 -1.3291327E-07 3.0565926E-08 64 3.0722890E-06 -9.2529357E-07 3.3529585E-07 -7.7108217E-08 65 -2.2709326E-06 6.8397658E-07 -2.4785204E-07 5.7001049E-08 66 4.7815356E-06 -1.4401425E-06 5.2186222E-07 -1.2001855E-07 67 -8.7938988E-07 2.6498475E-07 -9.6026781E-08 2.2095353E-08 68 5.8648543E-06 -1.7665393E-06 6.4014242E-07 -1.4723105E-07 69 2.1056973E-06 -6.3389708E-07 2.2968955E-07 -5.2795738E-08 70 8.0370067E-06 -2.4209223E-06 8.7728281E-07 -2.0177986E-07 71 6.7688879E-06 -2.0381500E-06 7.3852403E-07 -1.6979716E-07 72 1.2704812E-05 -3.8270318E-06 1.3868412E-06 -3.1897666E-07 73 1.4395994E-05 -4.3350560E-06 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22 1.0437640E-01 23 1.5412791E-01 24 1.9308394E-01 25 2.1158317E-01 26 2.0436009E-01 27 1.7003661E-01 28 1.1758351E-01 29 6.3757220E-02 30 2.3661175E-02 31 4.6259171E-03 32 3.1862850E-04 33 3.9200041E-06 34 8.1634767E-07 35 -4.4453885E-07 36 1.2779142E-07 *** Small-Component *** 37 6.8726598E-10 38 -2.6065805E-10 39 2.4878999E-09 40 1.8163447E-09 41 9.5739307E-09 42 1.6410495E-08 43 4.7735770E-08 44 1.0337926E-07 45 2.6179877E-07 46 6.0510907E-07 47 1.4626988E-06 48 3.4089625E-06 49 7.9675811E-06 50 1.8117681E-05 51 4.0608326E-05 52 8.8782566E-05 53 1.8713874E-04 54 3.6525028E-04 55 6.4293792E-04 56 1.0328687E-03 57 1.5622004E-03 58 2.1247561E-03 59 2.4425422E-03 60 2.3819792E-03 61 2.0318604E-03 62 1.5276518E-03 63 9.8942502E-04 64 5.3259483E-04 65 2.2479629E-04 66 6.4938891E-05 67 9.8826939E-06 68 5.2986758E-07 69 5.0768627E-09 70 8.2100465E-10 71 -3.4787032E-10 72 7.7766121E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.06601E+03 2.28471E+01 6.63865E-02 5.92727E-03 6.66729E-04 9.06956E-05 2 9.88246E+01 4.84731E+00 3.05824E-01 1.10518E-01 4.57079E-02 2.14242E-02 3 1.35419E+01 1.47499E+00 9.47395E-01 1.03324E+00 1.26323E+00 1.72022E+00 4 7.97561E-01 3.56260E-01 3.57854E+00 1.48396E+01 7.02147E+01 3.75980E+02 P- 1 3.16306E+01 4.75552E+00 2.71170E-01 9.05285E-02 3.60630E-02 1.67622E-02 2 4.03840E+00 1.34196E+00 1.01569E+00 1.21314E+00 1.65863E+00 2.57906E+00 P+ 1 3.02870E+01 4.69120E+00 2.73851E-01 9.21932E-02 3.70094E-02 1.73287E-02 2 3.87769E+00 1.32871E+00 1.02365E+00 1.23217E+00 1.69797E+00 2.66151E+00 D- 1 1.32811E+00 9.82128E-01 1.35843E+00 2.39284E+00 5.31407E+00 1.44786E+01 D+ 1 1.31906E+00 9.78979E-01 1.36277E+00 2.40823E+00 5.36542E+00 1.46646E+01 ***************************************************************************************************************** ***************************************************************************************************************** Cr [Ar]4s(1)3d(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 24.0 Atomic Mass = 52.0 Nuclear Radius = 9.003144E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 0 0 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02380952 1.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 1.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 1.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 1.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 1.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.04959603449179E+03 Mass Energy = -1.04959049965018E+03 Kinetic Energy = 2.11228906953221E+03 Potential Energy = -2.11229460437382E+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 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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.2218103E+02 -2.6626130E+01 -3.3899436E+00 -2.1090823E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -3.7372843E-07 1.1351064E-07 4.1224711E-08 -8.0948655E-09 2 1.9827865E-06 -6.0216749E-07 -2.1869325E-07 4.2941421E-08 3 -3.5180357E-06 1.0683762E-06 3.8801278E-07 -7.6181554E-08 4 6.2246974E-06 -1.8903805E-06 -6.8655260E-07 1.3479236E-07 5 -7.1777081E-06 2.1796573E-06 7.9161569E-07 -1.5540911E-07 6 9.9270238E-06 -3.0148018E-06 -1.0949321E-06 2.1496399E-07 7 -9.1350660E-06 2.7738464E-06 1.0074110E-06 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-9.7555120E-07 81 4.4228335E-06 -1.5543828E-06 82 6.9633380E-06 -2.4478977E-06 83 1.1029477E-05 -3.8771218E-06 84 1.7400588E-05 -6.1184382E-06 85 2.7485099E-05 -9.6655713E-06 86 4.3319147E-05 -1.5239913E-05 87 6.8210846E-05 -2.4006475E-05 88 1.0710702E-04 -3.7722240E-05 89 1.6763128E-04 -5.9091585E-05 90 2.6094587E-04 -9.2111328E-05 91 4.0320655E-04 -1.4259598E-04 92 6.1649397E-04 -2.1862152E-04 93 9.2971959E-04 -3.3097692E-04 94 1.3777500E-03 -4.9324491E-04 95 1.9977106E-03 -7.2104752E-04 96 2.8145889E-03 -1.0276406E-03 97 3.8083172E-03 -1.4115844E-03 98 4.8690732E-03 -1.8374644E-03 99 5.7897934E-03 -2.2285859E-03 100 6.3247963E-03 -2.4908438E-03 101 6.2353350E-03 -2.5366776E-03 102 5.3113516E-03 -2.2293779E-03 103 3.6649391E-03 -1.3920934E-03 104 1.9305235E-03 -9.6922413E-05 105 7.3766095E-04 1.2159041E-03 106 1.9458031E-04 2.0912366E-03 107 3.6835014E-05 2.3640881E-03 108 7.7403218E-06 2.1218638E-03 109 2.6124243E-06 1.5654452E-03 110 1.0110891E-06 9.3437819E-04 111 4.1776690E-07 4.3286313E-04 112 1.6462562E-07 1.4771463E-04 113 7.6370279E-08 3.6533745E-05 114 1.8741295E-08 7.9344826E-06 115 1.3359263E-08 2.2155767E-06 116 -2.9008481E-09 7.1044583E-07 117 3.8315155E-09 1.9408427E-07 118 -2.8944248E-09 4.3022346E-08 119 2.0951962E-09 4.1037404E-09 120 -1.3452426E-09 1.6819147E-09 121 6.8277528E-10 -6.7482664E-10 122 -2.5115377E-10 2.5359781E-10 123 5.7627172E-11 -4.9814268E-11 124 -6.2387585E-12 2.4813981E-12 3D- -3.1803453E-01 ------------ *** Large-Component *** 1 1.4405010E-09 2 -1.2941394E-09 3 4.0777797E-09 4 4.8734397E-11 5 8.5967544E-09 6 9.6803922E-09 7 2.6865047E-08 8 5.4704660E-08 9 1.2356273E-07 10 3.1023113E-07 11 7.7486053E-07 12 2.2041295E-06 13 6.2973940E-06 14 1.9283545E-05 15 5.8841538E-05 16 1.8202372E-04 17 5.5381536E-04 18 1.6577943E-03 19 4.6734274E-03 20 1.1880699E-02 21 2.6872704E-02 22 5.6089630E-02 23 1.0411552E-01 24 1.5885592E-01 25 1.9908113E-01 26 2.1409333E-01 27 2.0432075E-01 28 1.7430955E-01 29 1.2973281E-01 30 7.8998040E-02 31 3.3903035E-02 32 7.6510382E-03 33 5.3691710E-04 34 9.2630037E-06 35 -1.6506304E-06 36 3.6961404E-07 *** Small-Component *** 37 7.2259521E-11 38 1.8906235E-10 39 -5.2968373E-11 40 1.1527018E-09 41 2.9234222E-10 42 4.5873363E-09 43 5.1391567E-09 44 2.1155349E-08 45 3.9755522E-08 46 1.1640435E-07 47 2.6634198E-07 48 7.0348903E-07 49 1.7165957E-06 50 4.3533627E-06 51 1.0637584E-05 52 2.5871641E-05 53 6.1091940E-05 54 1.4089692E-04 55 3.0467163E-04 56 5.9253091E-04 57 1.0235708E-03 58 1.6300514E-03 59 2.3074730E-03 60 2.6841609E-03 61 2.5641538E-03 62 2.1017613E-03 63 1.5287505E-03 64 9.9397964E-04 65 5.6380729E-04 66 2.6164474E-04 67 8.5572094E-05 68 1.4711938E-05 69 7.8468903E-07 70 7.3183603E-09 71 -1.0932983E-09 72 -1.1069534E-09 3D+ -3.1501297E-01 ------------ *** Large-Component *** 1 3.1633394E-10 2 -1.3902838E-10 3 1.5603538E-09 4 1.6616614E-09 5 8.8970215E-09 6 2.1090399E-08 7 7.1038833E-08 8 2.0228548E-07 9 6.2983053E-07 10 1.8733588E-06 11 5.7016990E-06 12 1.6995724E-05 13 5.0459447E-05 14 1.4662120E-04 15 4.1931725E-04 16 1.1709466E-03 17 3.1328555E-03 18 7.7205960E-03 19 1.7155074E-02 20 3.5046878E-02 21 6.6728870E-02 22 1.1148858E-01 23 1.5625551E-01 24 1.8675260E-01 25 1.9718664E-01 26 1.8852354E-01 27 1.6395528E-01 28 1.2746363E-01 29 8.4712949E-02 30 4.3647058E-02 31 1.4370489E-02 32 2.1755034E-03 33 9.0248030E-05 34 -8.5010342E-07 35 7.5003481E-07 36 -2.1198929E-07 *** Small-Component *** 37 8.0589562E-10 38 -1.9301918E-10 39 2.7547565E-09 40 2.7078374E-09 41 1.0905659E-08 42 2.1130404E-08 43 5.6598699E-08 44 1.2817217E-07 45 3.1586673E-07 46 7.4069179E-07 47 1.7730164E-06 48 4.1461572E-06 49 9.6407671E-06 50 2.1906008E-05 51 4.8934278E-05 52 1.0663767E-04 53 2.2248776E-04 54 4.2731072E-04 55 7.3964664E-04 56 1.1768163E-03 57 1.7447386E-03 58 2.2695668E-03 59 2.4762803E-03 60 2.3038845E-03 61 1.8936115E-03 62 1.4092666E-03 63 9.5403514E-04 64 5.7734469E-04 65 2.9868122E-04 66 1.1979040E-04 67 3.0700628E-05 68 3.6177980E-06 69 1.1682252E-07 70 -8.5600440E-10 71 5.8802663E-10 72 -1.2935631E-10 RADIAL MOMENTS Sym Orb

S+ 1 1.16666E+03 2.38885E+01 6.35058E-02 5.42402E-03 5.83584E-04 7.59194E-05 2 1.09672E+02 5.10197E+00 2.90975E-01 1.00028E-01 3.93375E-02 1.75271E-02 3 1.50807E+01 1.55200E+00 9.03155E-01 9.41168E-01 1.10258E+00 1.44371E+00 4 6.62136E-01 3.34211E-01 3.79384E+00 1.67748E+01 8.50555E+01 4.89394E+02 P- 1 3.51673E+01 5.01323E+00 2.57088E-01 8.13277E-02 3.06890E-02 1.35117E-02 2 4.51430E+00 1.41620E+00 9.65827E-01 1.10077E+00 1.44179E+00 2.15704E+00 P+ 1 3.35347E+01 4.93918E+00 2.59860E-01 8.29574E-02 3.15665E-02 1.40092E-02 2 4.31472E+00 1.40045E+00 9.74405E-01 1.12041E+00 1.48081E+00 2.23597E+00 D- 1 1.38511E+00 9.88044E-01 1.40694E+00 2.68527E+00 6.72758E+00 2.13110E+01 D+ 1 1.37167E+00 9.83199E-01 1.41473E+00 2.71667E+00 6.85006E+00 2.18400E+01 ***************************************************************************************************************** ***************************************************************************************************************** Mn [Ar]4s(2)3d(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 25.0 Atomic Mass = 55.0 Nuclear Radius = 9.146811E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02380952 0.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 0.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.15732191341787E+03 Mass Energy = -1.15731506783768E+03 Kinetic Energy = 2.33028021501396E+03 Potential Energy = -2.33028706059414E+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 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 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1.5198839E-06 -3.5377927E-07 118 -2.4502195E-06 -3.4120440E-07 119 2.2947594E-06 1.9631994E-07 120 -2.7837540E-06 -2.5914240E-07 121 2.4596031E-06 2.2818857E-07 122 -2.1991049E-06 -2.0478293E-07 123 1.2989700E-06 1.2125571E-07 124 -5.6173525E-07 -5.2586915E-08 2P+ 3P+ -2.4806392E+01 -2.5052367E+00 ------------ ------------ *** Large-Component *** 1 4.1649537E-09 1.4970053E-09 2 -1.3563108E-08 -4.8746964E-09 3 2.9854242E-08 1.0729495E-08 4 -4.5472316E-08 -1.6340659E-08 5 6.4124955E-08 2.3040071E-08 6 -7.2491002E-08 -2.6037071E-08 7 8.9406645E-08 3.2103594E-08 8 -8.2821536E-08 -2.9715004E-08 9 1.0839674E-07 3.8886251E-08 10 -7.2729774E-08 -2.6029521E-08 11 1.3859758E-07 4.9682703E-08 12 -2.4265171E-08 -8.5231952E-09 13 2.2489324E-07 8.0638481E-08 14 1.3440799E-07 4.8645789E-08 15 5.0623422E-07 1.8174485E-07 16 6.5389132E-07 2.3563295E-07 17 1.4496833E-06 5.2106633E-07 18 2.3987604E-06 8.6352253E-07 19 4.6671386E-06 1.6787279E-06 20 8.3775742E-06 3.0151444E-06 21 1.5788459E-05 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115 -1.1115172E-09 -1.4913318E-06 116 -1.3638348E-09 -4.7642857E-07 117 -2.0345214E-10 -1.3683613E-07 118 -2.5080237E-10 -1.6526412E-08 119 1.1104316E-10 -8.6547554E-09 120 -7.7212398E-11 3.7916781E-09 121 4.1652464E-11 -2.0935527E-09 122 -1.7867506E-11 8.5525327E-10 123 4.8767679E-12 -2.0984956E-10 124 -5.2984605E-13 1.6003509E-11 3D- -5.5133264E-01 ------------ *** Large-Component *** 1 2.0296920E-09 2 -1.8216482E-09 3 5.7412912E-09 4 8.0468517E-11 5 1.2092608E-08 6 1.3686594E-08 7 3.7786116E-08 8 7.7248126E-08 9 1.7387876E-07 10 4.3756048E-07 11 1.0901901E-06 12 3.1022375E-06 13 8.8431332E-06 14 2.7037758E-05 15 8.2259215E-05 16 2.5380334E-04 17 7.6998302E-04 18 2.2907907E-03 19 6.3701457E-03 20 1.5900059E-02 21 3.5526924E-02 22 7.3043627E-02 23 1.2996669E-01 24 1.8761308E-01 25 2.2338230E-01 26 2.2740601E-01 27 1.9835299E-01 28 1.4340011E-01 29 8.1112788E-02 30 3.1860965E-02 31 6.7130897E-03 32 4.9699461E-04 33 6.9616211E-06 34 1.4441767E-06 35 -8.8340801E-07 36 2.7975029E-07 *** Small-Component *** 37 1.0337887E-10 38 2.7662789E-10 39 -8.7787160E-11 40 1.6737222E-09 41 3.7467448E-10 42 6.5993516E-09 43 7.1889774E-09 44 3.0142775E-08 45 5.5986229E-08 46 1.6473065E-07 47 3.7500615E-07 48 9.9108541E-07 49 2.4112404E-06 50 6.1054941E-06 51 1.4872522E-05 52 3.6075808E-05 53 8.4939077E-05 54 1.9470369E-04 55 4.1530599E-04 56 7.9302019E-04 57 1.3532164E-03 58 2.1227685E-03 59 2.8804242E-03 60 3.1700725E-03 61 2.8771392E-03 62 2.2324311E-03 63 1.4840746E-03 64 8.1769618E-04 65 3.5248542E-04 66 1.0550611E-04 67 1.6932101E-05 68 9.4756606E-07 69 7.4081922E-09 70 -1.7164887E-09 71 -4.0904524E-10 72 -1.2972888E-09 3D+ -5.4690447E-01 ------------ *** Large-Component *** 1 4.3608555E-10 2 -1.2513888E-10 3 2.0065837E-09 4 2.8230846E-09 5 1.1648203E-08 6 3.1545777E-08 7 9.7055484E-08 8 2.9072918E-07 9 8.7679766E-07 10 2.6516542E-06 11 7.9756402E-06 12 2.3870614E-05 13 7.0451103E-05 14 2.0462730E-04 15 5.8306990E-04 16 1.6221697E-03 17 4.2923445E-03 18 1.0411140E-02 19 2.2792103E-02 20 4.6152067E-02 21 8.5809706E-02 22 1.3692112E-01 23 1.8244967E-01 24 2.0821262E-01 25 2.0871121E-01 26 1.8338002E-01 27 1.3743738E-01 28 8.4156968E-02 29 3.8744090E-02 30 1.1254741E-02 31 1.5232342E-03 32 6.8729748E-05 33 -1.6549921E-06 34 1.4794907E-06 35 -6.7992430E-07 36 1.7943253E-07 *** Small-Component *** 37 1.0782138E-09 38 -5.6480729E-11 39 3.3948491E-09 40 4.6582439E-09 41 1.4018570E-08 42 3.1655772E-08 43 7.6856804E-08 44 1.8397556E-07 45 4.3865513E-07 46 1.0472190E-06 47 2.4774270E-06 48 5.8195820E-06 49 1.3453927E-05 50 3.0563660E-05 51 6.8031870E-05 52 1.4771674E-04 53 3.0481620E-04 54 5.7620485E-04 55 9.8267313E-04 56 1.5497187E-03 57 2.2436704E-03 58 2.7873206E-03 59 2.8914093E-03 60 2.5686383E-03 61 2.0042947E-03 62 1.3708266E-03 63 7.9973643E-04 64 3.8119039E-04 65 1.3660492E-04 66 3.0889113E-05 67 3.2541972E-06 68 1.1430143E-07 69 -2.1454784E-09 70 1.4923713E-09 71 -5.3395458E-10 72 1.0966446E-10 RADIAL MOMENTS Sym Orb

S+ 1 1.27244E+03 2.49337E+01 6.08597E-02 4.98158E-03 5.13628E-04 6.40229E-05 2 1.21157E+02 5.35737E+00 2.77485E-01 9.09517E-02 3.40894E-02 1.44700E-02 3 1.71628E+01 1.65134E+00 8.50787E-01 8.33957E-01 9.16745E-01 1.12304E+00 4 9.38280E-01 3.85509E-01 3.31531E+00 1.27961E+01 5.66192E+01 2.84674E+02 P- 1 3.88988E+01 5.27077E+00 2.44412E-01 7.34661E-02 2.63294E-02 1.10054E-02 2 5.17594E+00 1.51648E+00 9.02375E-01 9.58632E-01 1.16634E+00 1.61485E+00 P+ 1 3.69329E+01 5.18607E+00 2.47276E-01 7.50655E-02 2.71471E-02 1.14455E-02 2 4.92736E+00 1.49835E+00 9.10889E-01 9.76760E-01 1.19972E+00 1.67726E+00 D- 1 1.80840E+00 1.14798E+00 1.16241E+00 1.75800E+00 3.37021E+00 7.97524E+00 D+ 1 1.79220E+00 1.14306E+00 1.16758E+00 1.77411E+00 3.41758E+00 8.12708E+00 ***************************************************************************************************************** ***************************************************************************************************************** Fe [Ar]4s(2)3d(6) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 26.0 Atomic Mass = 56.0 Nuclear Radius = 9.193537E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.07142857 0.0 0.0 0.0 4.0 2.0 0.0 0.0 2 0.38095238 0.0 0.0 0.0 3.0 3.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 4.0 0.0 0.0 4 0.11428571 0.0 0.0 0.0 1.0 5.0 0.0 0.0 5 0.00476190 0.0 0.0 0.0 0.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.27139197962094E+03 Mass Energy = -1.27138373710868E+03 Kinetic Energy = 2.56129993597197E+03 Potential Energy = -2.56130817848423E+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 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 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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 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28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.6383033E+02 -3.2475876E+01 -4.2696797E+00 -2.6371521E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -5.1394337E-07 1.5830844E-07 -5.8822754E-08 1.2770578E-08 2 2.5948985E-06 -7.9922715E-07 2.9696635E-07 -6.4471521E-08 3 -4.5060731E-06 1.3878094E-06 -5.1566342E-07 1.1194528E-07 4 7.9308476E-06 -2.4426438E-06 9.0760876E-07 -1.9702690E-07 5 -9.0303741E-06 2.7810720E-06 -1.0333552E-06 2.2430535E-07 6 1.2546150E-05 -3.8641887E-06 1.4358259E-06 -3.1165726E-07 7 -1.1397989E-05 3.5098558E-06 -1.3041515E-06 2.8302984E-07 8 1.5684262E-05 -4.8311311E-06 1.7951571E-06 -3.8958807E-07 9 -1.1360717E-05 3.4973204E-06 -1.2994864E-06 2.8191174E-07 10 1.8499159E-05 -5.6995578E-06 2.1179446E-06 -4.5954634E-07 11 -8.8901892E-06 2.7335699E-06 -1.0156376E-06 2.2013200E-07 12 2.2813098E-05 -7.0325753E-06 2.6135068E-06 -5.6697007E-07 13 -2.7419586E-06 8.3213737E-07 -3.0887673E-07 6.6471477E-08 14 3.1686128E-05 -9.7778680E-06 3.6342082E-06 -7.8835764E-07 15 1.0971291E-05 -3.4130516E-06 1.2693040E-06 -2.7645870E-07 16 5.1739794E-05 -1.5989451E-05 5.9438890E-06 -1.2896105E-06 17 4.2236590E-05 -1.3102550E-05 4.8720516E-06 -1.0589325E-06 18 9.8987806E-05 -3.0641029E-05 1.1392403E-05 -2.4725710E-06 19 1.1629633E-04 -3.6081989E-05 1.3417612E-05 -2.9145331E-06 20 2.1379721E-04 -6.6287595E-05 2.4650209E-05 -5.3513157E-06 21 2.9772217E-04 -9.2455467E-05 3.4385221E-05 -7.4676512E-06 22 4.9994058E-04 -1.5527696E-04 5.7753894E-05 -1.2539263E-05 23 7.5354648E-04 -2.3438618E-04 8.7188087E-05 -1.8934288E-05 24 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115 -2.1036384E-09 -1.1359374E-06 116 -1.5002313E-10 -3.6481454E-07 117 -8.8764100E-10 -9.1809134E-08 118 4.2397048E-10 -1.8021499E-08 119 -4.0856770E-10 -4.0937638E-10 120 3.0841221E-10 -1.1273578E-09 121 -2.0018992E-10 7.0704328E-10 122 9.9032632E-11 -3.6175519E-10 123 -3.2857548E-11 1.2378882E-10 124 5.5475917E-12 -2.1649697E-11 3D- -5.9745524E-01 ------------ *** Large-Component *** 1 2.5973299E-09 2 -2.3502703E-09 3 7.3962293E-09 4 -4.1621598E-11 5 1.5728700E-08 6 1.6925004E-08 7 4.9277869E-08 8 9.6738539E-08 9 2.2549134E-07 10 5.5207271E-07 11 1.4023437E-06 12 3.9317275E-06 13 1.1291766E-05 14 3.4260295E-05 15 1.0431413E-04 16 3.2033473E-04 17 9.7009773E-04 18 2.8637148E-03 19 7.8542192E-03 20 1.9264305E-02 21 4.2559789E-02 22 8.5639992E-02 23 1.4561947E-01 24 1.9981423E-01 25 2.2752352E-01 26 2.2217861E-01 27 1.8561054E-01 28 1.2789676E-01 29 6.8149304E-02 30 2.4507497E-02 31 4.5006244E-03 32 2.7686389E-04 33 1.7165751E-06 34 2.0129135E-06 35 -1.0952457E-06 36 3.1722620E-07 *** Small-Component *** 37 1.7636916E-10 38 2.1346556E-10 39 1.9971378E-10 40 1.6316583E-09 41 1.3147773E-09 42 7.2918473E-09 43 1.0986263E-08 44 3.6241197E-08 45 7.5173941E-08 46 2.0591390E-07 47 4.8568751E-07 48 1.2544742E-06 49 3.0824887E-06 50 7.7360498E-06 51 1.8863845E-05 52 4.5533165E-05 53 1.0701822E-04 54 2.4340923E-04 55 5.1208959E-04 56 9.6084432E-04 57 1.6211072E-03 58 2.4888541E-03 59 3.2273512E-03 60 3.3762269E-03 61 2.9304541E-03 62 2.1810876E-03 63 1.3887143E-03 64 7.2927697E-04 65 2.9613991E-04 66 8.1147368E-05 67 1.1346403E-05 68 5.2373186E-07 69 -3.6871979E-10 70 -1.2065598E-09 71 -5.7378294E-10 72 -1.3264099E-09 3D+ -5.9146907E-01 ------------ *** Large-Component *** 1 5.5040162E-10 2 -1.0215828E-10 3 2.4059971E-09 4 4.0048779E-09 5 1.4128884E-08 6 4.1771956E-08 7 1.2123189E-07 8 3.7538355E-07 9 1.1083897E-06 10 3.3875809E-06 11 1.0104932E-05 12 3.0303920E-05 13 8.9019678E-05 14 2.5829294E-04 15 7.3354145E-04 16 2.0311448E-03 17 5.3123467E-03 18 1.2684942E-02 19 2.7409107E-02 20 5.4864322E-02 21 9.8987104E-02 22 1.5087329E-01 23 1.9215947E-01 24 2.1072291E-01 25 2.0338089E-01 26 1.7180788E-01 27 1.2334076E-01 28 7.1716976E-02 29 3.0709982E-02 30 7.9961625E-03 31 9.2334667E-04 32 3.5895191E-05 33 -1.2213477E-06 34 8.9846347E-07 35 -3.8985811E-07 36 9.4303794E-08 *** Small-Component *** 37 1.3259126E-09 38 1.0884686E-10 39 3.9171968E-09 40 6.6427748E-09 41 1.6728961E-08 42 4.1908815E-08 43 9.5477797E-08 44 2.3716688E-07 45 5.5325681E-07 46 1.3362796E-06 47 3.1355561E-06 48 7.3833190E-06 49 1.6992117E-05 50 3.8568625E-05 51 8.5574226E-05 52 1.8494293E-04 53 3.7723287E-04 54 7.0202901E-04 55 1.1817249E-03 56 1.8422889E-03 57 2.5882647E-03 58 3.0713789E-03 59 3.0453063E-03 60 2.5996179E-03 61 1.9531124E-03 62 1.2843237E-03 63 7.1771049E-04 64 3.2484367E-04 65 1.0827818E-04 66 2.1945839E-05 67 1.9726093E-06 68 5.9700415E-08 69 -1.5856045E-09 70 9.0770222E-10 71 -3.0666777E-10 72 5.7734081E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.38356E+03 2.59836E+01 5.84171E-02 4.58995E-03 4.54250E-04 5.43415E-05 2 1.33309E+02 5.61394E+00 2.65166E-01 8.30465E-02 2.97318E-02 1.20514E-02 3 1.91245E+01 1.73858E+00 8.09975E-01 7.56181E-01 7.91897E-01 9.24446E-01 4 1.00824E+00 3.99269E-01 3.20462E+00 1.19822E+01 5.14732E+01 2.51728E+02 P- 1 4.28521E+01 5.52970E+00 2.32896E-01 6.66809E-02 2.27567E-02 9.05685E-03 2 5.79428E+00 1.60280E+00 8.55265E-01 8.61633E-01 9.94453E-01 1.30658E+00 P+ 1 4.05022E+01 5.43332E+00 2.35853E-01 6.82537E-02 2.35224E-02 9.44925E-03 2 5.49045E+00 1.58184E+00 8.64080E-01 8.79441E-01 1.02559E+00 1.36185E+00 D- 1 2.06495E+00 1.22717E+00 1.08822E+00 1.54392E+00 2.78439E+00 6.21709E+00 D+ 1 2.04396E+00 1.22115E+00 1.09386E+00 1.56052E+00 2.83073E+00 6.35828E+00 ***************************************************************************************************************** ***************************************************************************************************************** Co [Ar]4s(2)3d(7) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 27.0 Atomic Mass = 59.0 Nuclear Radius = 9.330459E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.16666667 0.0 0.0 0.0 4.0 3.0 0.0 0.0 2 0.50000000 0.0 0.0 0.0 3.0 4.0 0.0 0.0 3 0.30000000 0.0 0.0 0.0 2.0 5.0 0.0 0.0 4 0.03333333 0.0 0.0 0.0 1.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.39200182286147E+03 Mass Energy = -1.39199177968077E+03 Kinetic Energy = 2.80578918471690E+03 Potential Energy = -2.80579922789760E+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 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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 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7.3626718E-05 2.7053753E-05 24 1.3693374E-04 5.0322697E-05 25 2.5569490E-04 9.4044904E-05 26 4.7613690E-04 1.7525085E-04 27 8.8513315E-04 3.2623486E-04 28 1.6366243E-03 6.0424153E-04 29 3.0034908E-03 1.1117941E-03 30 5.4503178E-03 2.0248082E-03 31 9.7450328E-03 3.6396038E-03 32 1.7092777E-02 6.4326556E-03 33 2.9230360E-02 1.1121410E-02 34 4.8233791E-02 1.8623109E-02 35 7.5636498E-02 2.9739297E-02 36 1.1083291E-01 4.4487265E-02 37 1.4959885E-01 6.1479195E-02 38 1.8275278E-01 7.7468674E-02 39 1.9420641E-01 8.4917832E-02 40 1.6873383E-01 6.8872179E-02 41 1.1294488E-01 1.6426303E-02 42 5.5418955E-02 -6.5406714E-02 43 1.8993603E-02 -1.5065678E-01 44 4.6255355E-03 -2.1243905E-01 45 1.1548257E-03 -2.3398084E-01 46 4.5667802E-04 -2.1028949E-01 47 2.1255388E-04 -1.5172149E-01 48 9.7989281E-05 -8.4175195E-02 49 4.2958576E-05 -3.4117803E-02 50 1.6975528E-05 -9.9763381E-03 51 4.9292966E-06 -2.5361265E-03 52 8.7668835E-07 -8.6503668E-04 53 -6.0240727E-07 -3.3653025E-04 54 -1.2650937E-07 -1.4168277E-04 55 -3.2569856E-07 -2.8624385E-05 56 1.4390109E-07 -1.7434782E-05 57 -1.4559024E-07 7.5759291E-06 58 1.0414337E-07 -6.8628749E-06 59 -6.2677075E-08 4.2397139E-06 60 2.8163752E-08 -1.8470556E-06 61 -8.3703984E-09 5.1693717E-07 62 1.2745668E-09 -8.2176804E-08 *** Small-Component *** 63 2.2452717E-08 8.2322475E-09 64 -5.7161737E-08 -2.0958939E-08 65 1.0936826E-07 4.0101721E-08 66 -1.3202917E-07 -4.8413018E-08 67 1.6766664E-07 6.1483059E-08 68 -1.3961238E-07 -5.1203485E-08 69 1.7642698E-07 6.4709606E-08 70 -8.7735732E-08 -3.2204686E-08 71 1.8635966E-07 6.8380322E-08 72 1.4296288E-08 5.1649332E-09 73 2.6013128E-07 9.5479633E-08 74 2.1268818E-07 7.7836537E-08 75 5.0121229E-07 1.8395877E-07 76 6.5663826E-07 2.4049984E-07 77 1.1500287E-06 4.2200148E-07 78 1.7270108E-06 6.3279084E-07 79 2.8050285E-06 1.0291237E-06 80 4.3735628E-06 1.6030106E-06 81 6.9612865E-06 2.5538719E-06 82 1.0959344E-05 4.0181604E-06 83 1.7339353E-05 6.3620605E-06 84 2.7342147E-05 1.0029527E-05 85 4.3132547E-05 1.5832580E-05 86 6.7906365E-05 2.4929573E-05 87 1.0672317E-04 3.9213374E-05 88 1.6720700E-04 6.1480653E-05 89 2.6081886E-04 9.6035666E-05 90 4.0423364E-04 1.4909618E-04 91 6.2084038E-04 2.2959743E-04 92 9.4193036E-04 3.4960434E-04 93 1.4066209E-03 5.2487937E-04 94 2.0590751E-03 7.7423161E-04 95 2.9366823E-03 1.1164017E-03 96 4.0391959E-03 1.5582998E-03 97 5.2768655E-03 2.0732719E-03 98 6.4392141E-03 2.5828928E-03 99 7.2355603E-03 2.9716888E-03 100 7.3570459E-03 3.1168397E-03 101 6.5064240E-03 2.8435127E-03 102 4.7039564E-03 1.9193820E-03 103 2.6197014E-03 3.8150775E-04 104 1.0693699E-03 -1.2605661E-03 105 3.0488128E-04 -2.4162422E-03 106 6.1761512E-05 -2.8345360E-03 107 1.2823538E-05 -2.5971532E-03 108 4.2188245E-06 -1.9417563E-03 109 1.6324781E-06 -1.1654100E-03 110 6.2667857E-07 -5.3785712E-04 111 2.2799264E-07 -1.8134808E-04 112 7.5368088E-08 -4.4111145E-05 113 1.7872964E-08 -9.3280157E-06 114 2.8939750E-09 -2.6467865E-06 115 -1.7051878E-09 -8.5639200E-07 116 -1.3574298E-10 -3.0002004E-07 117 -6.7307675E-10 -5.0408420E-08 118 2.8574593E-10 -2.5560843E-08 119 -2.3469682E-10 9.3165199E-09 120 1.4707703E-10 -7.0818532E-09 121 -7.8155861E-11 3.6722730E-09 122 3.1162166E-11 -1.3338343E-09 123 -8.1471178E-12 3.0529593E-10 124 1.0515222E-12 -3.8315071E-11 3D- -6.4216326E-01 ------------ *** Large-Component *** 1 3.2775506E-09 2 -2.9970105E-09 3 9.4130179E-09 4 -2.8635231E-10 5 2.0257080E-08 6 2.0406460E-08 7 6.3664561E-08 8 1.1866136E-07 9 2.8931402E-07 10 6.8401393E-07 11 1.7814750E-06 12 4.9020919E-06 13 1.4220231E-05 14 4.2746942E-05 15 1.3038801E-04 16 3.9832021E-04 17 1.2042183E-03 18 3.5238072E-03 19 9.5302019E-03 20 2.2997728E-02 21 5.0230089E-02 22 9.8454056E-02 23 1.5990354E-01 24 2.0937776E-01 25 2.2895820E-01 26 2.1531697E-01 27 1.7302398E-01 28 1.1413285E-01 29 5.7516333E-02 30 1.9018158E-02 31 3.0680361E-03 32 1.6051955E-04 33 -2.7254637E-07 34 1.9147023E-06 35 -9.8089082E-07 36 2.6796805E-07 *** Small-Component *** 37 2.9148178E-10 38 4.3266228E-11 39 7.5009214E-10 40 1.2328879E-09 41 2.9931190E-09 42 7.3239679E-09 43 1.6704417E-08 44 4.1908362E-08 45 1.0043575E-07 46 2.5180091E-07 47 6.2207656E-07 48 1.5610920E-06 49 3.8873039E-06 50 9.6509886E-06 51 2.3584361E-05 52 5.6618101E-05 53 1.3285189E-04 54 2.9952938E-04 55 6.2139804E-04 56 1.1470881E-03 57 1.9132815E-03 58 2.8612744E-03 59 3.5439416E-03 60 3.5378055E-03 61 2.9489035E-03 62 2.1136993E-03 63 1.2945209E-03 64 6.5077779E-04 65 2.4992364E-04 66 6.2963386E-05 67 7.7294838E-06 68 2.9958170E-07 69 -3.3613502E-09 70 -1.4381933E-09 71 -4.5998292E-10 72 -1.4092529E-09 3D+ -6.3427521E-01 ------------ *** Large-Component *** 1 -6.9709156E-10 2 1.1744902E-10 3 -3.0043461E-09 4 -5.1529894E-09 5 -1.7611474E-08 6 -5.2987443E-08 7 -1.5173393E-07 8 -4.7286927E-07 9 -1.3885093E-06 10 -4.2496830E-06 11 -1.2637884E-05 12 -3.7858982E-05 13 -1.1089798E-04 14 -3.2112320E-04 15 -9.0939969E-04 16 -2.5034816E-03 17 -6.4702894E-03 18 -1.5216803E-02 19 -3.2497400E-02 20 -6.4114156E-02 21 -1.1185425E-01 22 -1.6309984E-01 23 -1.9933987E-01 24 -2.1085433E-01 25 -1.9668489E-01 26 -1.6040106E-01 27 -1.1077267E-01 28 -6.1404143E-02 29 -2.4561599E-02 30 -5.7679407E-03 31 -5.7689226E-04 32 -1.9323645E-05 33 3.1375092E-07 34 -1.9867621E-07 35 4.8699682E-08 36 -3.6779524E-09 *** Small-Component *** 37 -1.6502767E-09 38 -1.8822738E-10 39 -4.7979186E-09 40 -8.5363973E-09 41 -2.0659227E-08 42 -5.3013686E-08 43 -1.1902127E-07 44 -2.9811245E-07 45 -6.9170803E-07 46 -1.6742039E-06 47 -3.9176989E-06 48 -9.2181284E-06 49 -2.1158970E-05 50 -4.7937519E-05 51 -1.0607286E-04 52 -2.2793273E-04 53 -4.5943868E-04 54 -8.4213025E-04 55 -1.4011017E-03 56 -2.1529279E-03 57 -2.9247587E-03 58 -3.3203119E-03 59 -3.1591184E-03 60 -2.6012495E-03 61 -1.8888144E-03 62 -1.1990561E-03 63 -6.4457866E-04 64 -2.7813179E-04 65 -8.6600130E-05 66 -1.5830398E-05 67 -1.2324547E-06 68 -3.2140708E-08 69 4.1009161E-10 70 -2.0263256E-10 71 3.9415365E-11 72 -2.5703618E-12 RADIAL MOMENTS Sym Orb

S+ 1 1.50010E+03 2.70383E+01 5.61563E-02 4.24184E-03 4.03564E-04 4.64058E-05 2 1.46145E+02 5.87163E+00 2.53871E-01 7.61171E-02 2.60813E-02 1.01155E-02 3 2.11936E+01 1.82550E+00 7.73066E-01 6.89112E-01 6.89230E-01 7.68671E-01 4 1.07873E+00 4.12639E-01 3.10414E+00 1.12665E+01 4.70795E+01 2.24361E+02 P- 1 4.70259E+01 5.78964E+00 2.22395E-01 6.07855E-02 1.97992E-02 7.52005E-03 2 6.44779E+00 1.68882E+00 8.13021E-01 7.79038E-01 8.55451E-01 1.06974E+00 P+ 1 4.42366E+01 5.68051E+00 2.25447E-01 6.23349E-02 2.05192E-02 7.87219E-03 2 6.08001E+00 1.66473E+00 8.22146E-01 7.96585E-01 8.84669E-01 1.11915E+00 D- 1 2.33352E+00 1.30480E+00 1.02445E+00 1.37117E+00 2.33942E+00 4.95622E+00 D+ 1 2.30677E+00 1.29754E+00 1.03057E+00 1.38832E+00 2.38508E+00 5.08914E+00 ***************************************************************************************************************** ***************************************************************************************************************** Ni [Ar]4s(2)3d(8) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 28.0 Atomic Mass = 58.0 Nuclear Radius = 9.285345E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 0.0 0.0 4.0 4.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 3.0 5.0 0.0 0.0 3 0.13333333 0.0 0.0 0.0 2.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.51930561777389E+03 Mass Energy = -1.51929390793642E+03 Kinetic Energy = 3.06409378173518E+03 Potential Energy = -3.06410549157265E+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 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 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42 7.2637534E-09 43 2.3667861E-08 44 4.8428750E-08 45 1.3072103E-07 46 3.0566767E-07 47 7.8387670E-07 48 1.9216671E-06 49 4.8352191E-06 50 1.1894854E-05 51 2.9105487E-05 52 6.9534287E-05 53 1.6278518E-04 54 3.6363146E-04 55 7.4370628E-04 56 1.3525200E-03 57 2.2275797E-03 58 3.2324824E-03 59 3.8271364E-03 60 3.6595225E-03 61 2.9400936E-03 62 2.0365100E-03 63 1.2039157E-03 64 5.8134996E-04 65 2.1176223E-04 66 4.9214516E-05 67 5.3376830E-06 68 1.7604311E-07 69 -4.1617782E-09 70 -2.0735815E-09 71 -2.1795652E-10 72 -1.5043516E-09 3D+ -6.7562628E-01 ------------ *** Large-Component *** 1 8.8379104E-10 2 -1.9073387E-10 3 3.8703142E-09 4 6.1701945E-09 5 2.2416409E-08 6 6.4972857E-08 7 1.9001989E-07 8 5.8368929E-07 9 1.7252607E-06 10 5.2499565E-06 11 1.5629083E-05 12 4.6655674E-05 13 1.3647918E-04 14 3.9409079E-04 15 1.1132088E-03 16 3.0438555E-03 17 7.7726116E-03 18 1.8015932E-02 19 3.8055265E-02 20 7.3756350E-02 21 1.2416359E-01 22 1.7359162E-01 23 2.0433189E-01 24 2.0917972E-01 25 1.8919580E-01 26 1.4945795E-01 27 9.9624317E-02 28 5.2809947E-02 29 1.9800147E-02 30 4.2154523E-03 31 3.7065178E-04 32 1.0116252E-05 33 7.0117501E-07 34 -4.4306935E-07 35 2.1472178E-07 36 -5.2646915E-08 *** Small-Component *** 37 2.0725163E-09 38 1.2644659E-10 39 6.1819074E-09 40 1.0151998E-08 41 2.6236689E-08 42 6.4676608E-08 43 1.4866608E-07 44 3.6698949E-07 45 8.5800908E-07 46 2.0654375E-06 47 4.8405406E-06 48 1.1352623E-05 49 2.6028884E-05 50 5.8814569E-05 51 1.2982603E-04 52 2.7711088E-04 53 5.5189021E-04 54 9.9701932E-04 55 1.6407339E-03 56 2.4767610E-03 57 3.2466775E-03 58 3.5339316E-03 59 3.2382495E-03 60 2.5805997E-03 61 1.8168994E-03 62 1.1172542E-03 63 5.7970794E-04 64 2.3920441E-04 65 6.9812132E-05 66 1.1569520E-05 67 7.9185577E-07 68 1.6822328E-08 69 9.0836963E-10 70 -4.4708958E-10 71 1.6885404E-10 72 -3.2273850E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.62220E+03 2.80978E+01 5.40576E-02 3.93105E-03 3.60042E-04 3.98529E-05 2 1.59686E+02 6.13054E+00 2.43475E-01 7.00084E-02 2.29996E-02 8.55092E-03 3 2.33751E+01 1.91226E+00 7.39472E-01 6.30768E-01 6.03854E-01 6.44802E-01 4 1.15014E+00 4.25702E-01 3.01211E+00 1.06303E+01 4.32799E+01 2.01295E+02 P- 1 5.14261E+01 6.05069E+00 2.12779E-01 5.56295E-02 1.73293E-02 6.29452E-03 2 7.13791E+00 1.77470E+00 7.74860E-01 7.07990E-01 7.41567E-01 8.84860E-01 P+ 1 4.81368E+01 5.92768E+00 2.15927E-01 5.71581E-02 1.80087E-02 6.61232E-03 2 6.69654E+00 1.74719E+00 7.84303E-01 7.25319E-01 7.69116E-01 9.29358E-01 D- 1 2.61462E+00 1.38129E+00 9.68743E-01 1.22874E+00 1.99220E+00 4.02229E+00 D+ 1 2.58100E+00 1.37260E+00 9.75378E-01 1.24650E+00 2.03744E+00 4.14860E+00 ***************************************************************************************************************** ***************************************************************************************************************** Cu [Ar]4s(1)3d(10) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 29.0 Atomic Mass = 63.0 Nuclear Radius = 9.505982E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 1 1 Open Shells 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -1.65345506270973E+03 Mass Energy = -1.65344069034277E+03 Kinetic Energy = 3.33652068271296E+03 Potential Energy = -3.33653505507992E+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 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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.3265425E+02 -4.1671826E+01 -5.1564876E+00 -2.4477391E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -7.7226596E-07 2.4219780E-07 9.0911236E-08 -1.6081091E-08 2 3.6222887E-06 -1.1359129E-06 -4.2637066E-07 7.5419670E-08 3 -6.0126147E-06 1.8853937E-06 7.0768689E-07 -1.2518103E-07 4 1.0526766E-05 -3.3010110E-06 -1.2390461E-06 2.1917187E-07 5 -1.1632178E-05 3.6472824E-06 1.3690013E-06 -2.4215902E-07 6 1.6407817E-05 -5.1453788E-06 -1.9313390E-06 3.4162989E-07 7 -1.4408204E-05 4.5171520E-06 1.6954721E-06 -2.9990709E-07 8 2.0522526E-05 -6.4365758E-06 -2.4160239E-06 4.2736568E-07 9 -1.4054123E-05 4.4044824E-06 1.6530899E-06 -2.9240941E-07 10 2.4431822E-05 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-4.3613837E-06 57 -7.6938461E-08 -1.2921322E-06 58 4.1210485E-08 4.7865008E-07 59 -1.0618531E-08 -3.9911573E-07 60 -6.9373042E-09 2.5983778E-07 61 7.5297569E-09 -1.1942601E-07 62 -2.3272299E-09 2.7822984E-08 *** Small-Component *** 63 2.9565098E-08 1.0927576E-08 64 -7.5163179E-08 -2.7780706E-08 65 1.4381923E-07 5.3155465E-08 66 -1.7349207E-07 -6.4120236E-08 67 2.2043340E-07 8.1466556E-08 68 -1.8336449E-07 -6.7760418E-08 69 2.3203388E-07 8.5743837E-08 70 -1.1506273E-07 -4.2503011E-08 71 2.4531788E-07 9.0640877E-08 72 1.9289656E-08 7.1710530E-09 73 3.4273503E-07 1.2663277E-07 74 2.8058673E-07 1.0377222E-07 75 6.6046730E-07 2.4405747E-07 76 8.6517068E-07 3.1988281E-07 77 1.5147905E-06 5.5983521E-07 78 2.2738654E-06 8.4066354E-07 79 3.6923291E-06 1.3648186E-06 80 5.7544698E-06 2.1275526E-06 81 9.1562551E-06 3.3851499E-06 82 1.4407816E-05 5.3278270E-06 83 2.2784681E-05 8.4264634E-06 84 3.5905861E-05 1.3283044E-05 85 5.6600672E-05 2.0945787E-05 86 8.9022644E-05 3.2961934E-05 87 1.3973399E-04 5.1775815E-05 88 2.1854744E-04 8.1066018E-05 89 3.4010769E-04 1.2634538E-04 90 5.2544862E-04 1.9562036E-04 91 8.0364559E-04 3.0010750E-04 92 1.2127789E-03 4.5489142E-04 93 1.7989928E-03 6.7906050E-04 94 2.6105572E-03 9.9446128E-04 95 3.6776014E-03 1.4189609E-03 96 4.9672466E-03 1.9488446E-03 97 6.3273010E-03 2.5325271E-03 98 7.4784825E-03 3.0616563E-03 99 8.0778299E-03 3.3979997E-03 100 7.7607727E-03 3.3762296E-03 101 6.2926899E-03 2.7434466E-03 102 4.0445068E-03 1.3402853E-03 103 1.9538509E-03 -5.0593365E-04 104 6.7631532E-04 -2.1051472E-03 105 1.6302153E-04 -2.9599055E-03 106 3.2041956E-05 -3.0081615E-03 107 8.8045965E-06 -2.4758890E-03 108 3.4928266E-06 -1.6832108E-03 109 1.4759369E-06 -9.2669954E-04 110 6.2734751E-07 -3.9535291E-04 111 2.6158938E-07 -1.2445242E-04 112 1.0376635E-07 -2.9389359E-05 113 3.5365431E-08 -6.6622942E-06 114 1.1469091E-08 -1.9113301E-06 115 1.4588643E-09 -5.8754115E-07 116 8.4864327E-10 -1.6510566E-07 117 -4.7245967E-10 -3.9933746E-08 118 2.7694394E-10 -6.3667758E-09 119 -2.1340747E-10 -1.5663450E-09 120 1.4405207E-10 4.6000211E-10 121 -7.6259765E-11 -3.1294301E-10 122 2.5274471E-11 1.6994954E-10 123 -3.4287215E-12 -6.6194138E-11 124 -3.8384603E-13 1.3143349E-11 3D- -4.8788222E-01 ------------ *** Large-Component *** 1 4.8029098E-09 2 -4.4467032E-09 3 1.3932208E-08 4 -8.3012055E-10 5 3.0392694E-08 6 2.8234836E-08 7 9.5846602E-08 8 1.6788178E-07 9 4.3203345E-07 10 9.7952450E-07 11 2.6274609E-06 12 7.0639892E-06 13 2.0713187E-05 14 6.1471750E-05 15 1.8755265E-04 16 5.6826989E-04 17 1.7081590E-03 18 4.9053585E-03 19 1.2891320E-02 20 3.0231530E-02 21 6.4218636E-02 22 1.1813241E-01 23 1.7565490E-01 24 2.1195238E-01 25 2.1701238E-01 26 1.9568643E-01 27 1.5770176E-01 28 1.1150923E-01 29 6.5204466E-02 30 2.7776924E-02 31 6.7475321E-03 32 6.0124900E-04 33 1.5680388E-05 34 -2.8119989E-06 35 1.2672085E-06 36 -3.2859923E-07 *** Small-Component *** 37 5.5595765E-10 38 -3.3280887E-10 39 1.9877375E-09 40 3.7970547E-10 41 6.7614345E-09 42 7.5255835E-09 43 2.9575609E-08 44 5.4957191E-08 45 1.5723881E-07 46 3.5527221E-07 47 9.2724067E-07 48 2.2454447E-06 49 5.6734410E-06 50 1.3878070E-05 51 3.3936312E-05 52 8.0777213E-05 53 1.8846690E-04 54 4.1700915E-04 55 8.4064681E-04 56 1.5079651E-03 57 2.4461473E-03 58 3.4332174E-03 59 3.8930409E-03 60 3.5812494E-03 61 2.7949730E-03 62 1.9209369E-03 63 1.1798552E-03 64 6.3581065E-04 65 2.8333688E-04 66 9.1975037E-05 67 1.7017817E-05 68 1.1472804E-06 69 1.9989029E-08 70 -6.8042857E-09 71 1.4676416E-09 72 -1.8303709E-09 3D+ -4.7430099E-01 ------------ *** Large-Component *** 1 1.0636464E-09 2 -3.0905345E-10 3 4.7905681E-09 4 6.7556735E-09 5 2.7310034E-08 6 7.4400775E-08 7 2.2586163E-07 8 6.7733430E-07 9 2.0267231E-06 10 6.1114565E-06 11 1.8247706E-05 12 5.4221120E-05 13 1.5850605E-04 14 4.5624718E-04 15 1.2854178E-03 16 3.4882830E-03 17 8.7995555E-03 18 2.0118641E-02 19 4.2017904E-02 20 7.9695623E-02 21 1.2933067E-01 22 1.7390192E-01 23 1.9801654E-01 24 1.9798614E-01 25 1.7858191E-01 26 1.4666764E-01 27 1.0815154E-01 28 6.8565535E-02 29 3.4252603E-02 30 1.1414564E-02 31 1.9060822E-03 32 1.0279923E-04 33 4.0384658E-07 34 5.4974984E-07 35 -2.7767397E-07 36 7.0212307E-08 *** Small-Component *** 37 2.4795006E-09 38 -6.9048600E-11 39 7.7102286E-09 40 1.1009430E-08 41 3.1985342E-08 42 7.3604633E-08 43 1.7636447E-07 44 4.2462160E-07 45 1.0063752E-06 46 2.4009887E-06 47 5.6466535E-06 48 1.3184990E-05 49 3.0217683E-05 50 6.8073418E-05 51 1.4988907E-04 52 3.1754914E-04 53 6.2478483E-04 54 1.1133705E-03 55 1.8116069E-03 56 2.6762703E-03 57 3.3818498E-03 58 3.5402859E-03 59 3.1381813E-03 60 2.4425100E-03 61 1.7149669E-03 62 1.0963903E-03 63 6.2932388E-04 64 3.1056814E-04 65 1.2076853E-04 66 3.1327677E-05 67 4.0721147E-06 68 1.7094834E-07 69 5.2541672E-10 70 5.5257276E-10 71 -2.1725207E-10 72 4.2742864E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.74999E+03 2.91626E+01 5.21033E-02 3.65233E-03 3.22450E-04 3.44021E-05 2 1.73959E+02 6.39089E+00 2.33869E-01 6.45941E-02 2.03804E-02 7.27612E-03 3 2.54045E+01 1.98813E+00 7.12773E-01 5.87154E-01 5.44145E-01 5.64159E-01 4 9.13070E-01 3.91724E-01 3.26152E+00 1.25521E+01 5.60264E+01 2.86363E+02 P- 1 5.60679E+01 6.31338E+00 2.03926E-01 5.10900E-02 1.52503E-02 5.30880E-03 2 7.77391E+00 1.84809E+00 7.46105E-01 6.58344E-01 6.68279E-01 7.75907E-01 P+ 1 5.22112E+01 6.17533E+00 2.07169E-01 5.25992E-02 1.58931E-02 5.59699E-03 2 7.25028E+00 1.81646E+00 7.56231E-01 6.76364E-01 6.96173E-01 8.19952E-01 D- 1 2.71444E+00 1.39299E+00 9.90884E-01 1.33540E+00 2.38927E+00 5.49097E+00 D+ 1 2.66713E+00 1.38032E+00 1.00204E+00 1.36893E+00 2.48769E+00 5.81373E+00 ***************************************************************************************************************** ***************************************************************************************************************** Zn [Ar]4s(2)3d(10) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 30.0 Atomic Mass = 64.0 Nuclear Radius = 9.548695E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -1.79461296781377E+03 Mass Energy = -1.79459595907230E+03 Kinetic Energy = 3.62353499968105E+03 Potential Energy = -3.62355200842252E+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 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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 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