Mn [Ar]4s(2)3d(5) 21s16/14p11/11d Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 25.0 Atomic Mass = 55.0 Nuclear Radius = 9.146811E-05 Speed of Light = 137.0359895 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 2 0.23809524 0.0 0.0 0.0 3.0 2.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 ENERGIES Total Energy = -1.157321424305997E+03 Mass Energy = -1.157314694829481E+03 Kinetic Energy = 2.330279086683555E+03 Potential Energy = -2.330285816160071E+03 VIRIAL -[+(CORR )]/ = 1.00000000328418 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 1.1981678931E+07 o 1.4825163111E+06 o 2.8780317450E+05 o o 7.1586859417E+04 o o 2.1031623023E+04 o o o 6.9686282969E+03 o o o 2.5325313209E+03 o o o 9.8997009393E+02 o o o 4.1036515797E+02 o o o o o 1.7846745296E+02 o o o o o 8.0760421175E+01 o o o o o 3.7302092039E+01 o o o o o 1.7557584564E+01 o o o o o 8.4467392967E+00 o o o o o 4.0027899582E+00 o o o o o 1.8664155688E+00 o o o o o 8.4303746549E-01 o o o o o 3.5433327375E-01 o o o o o 1.3487860353E-01 o o o 5.6238060353E-02 o 2.5131050321E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 1.1981678931E+07 1.0000000000E+00 1.0000000000E+00 2 1.4825163111E+06 1.0000000000E+00 1.0000000000E+00 3 2.8780317450E+05 1.0000000000E+00 1.0000000000E+00 4 7.1586859417E+04 1.0000000000E+00 1.0000000000E+00 5 2.1031623023E+04 1.0000000000E+00 1.0000000000E+00 6 6.9686282969E+03 1.0000000000E+00 1.0000000000E+00 7 2.5325313209E+03 1.0000000000E+00 1.0000000000E+00 8 9.8997009393E+02 1.0000000000E+00 1.0000000000E+00 9 4.1036515797E+02 1.0000000000E+00 1.0000000000E+00 10 1.7846745296E+02 1.0000000000E+00 1.0000000000E+00 11 8.0760421175E+01 1.0000000000E+00 1.0000000000E+00 12 3.7302092039E+01 1.0000000000E+00 1.0000000000E+00 13 1.7557584564E+01 1.0000000000E+00 1.0000000000E+00 14 8.4467392967E+00 1.0000000000E+00 1.0000000000E+00 15 4.0027899582E+00 1.0000000000E+00 1.0000000000E+00 16 1.8664155688E+00 1.0000000000E+00 1.0000000000E+00 17 8.4303746549E-01 1.0000000000E+00 1.0000000000E+00 18 3.5433327375E-01 1.0000000000E+00 1.0000000000E+00 19 1.3487860353E-01 1.0000000000E+00 1.0000000000E+00 20 5.6238060353E-02 1.0000000000E+00 1.0000000000E+00 21 2.5131050321E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.8780317450E+05 1.0000000000E+00 1.0000000000E+00 2 7.1586859417E+04 1.0000000000E+00 1.0000000000E+00 3 2.1031623023E+04 1.0000000000E+00 1.0000000000E+00 4 6.9686282969E+03 1.0000000000E+00 1.0000000000E+00 5 2.5325313209E+03 1.0000000000E+00 1.0000000000E+00 6 9.8997009393E+02 1.0000000000E+00 1.0000000000E+00 7 4.1036515797E+02 1.0000000000E+00 1.0000000000E+00 8 1.7846745296E+02 1.0000000000E+00 1.0000000000E+00 9 8.0760421175E+01 1.0000000000E+00 1.0000000000E+00 10 3.7302092039E+01 1.0000000000E+00 1.0000000000E+00 11 1.7557584564E+01 1.0000000000E+00 1.0000000000E+00 12 8.4467392967E+00 1.0000000000E+00 1.0000000000E+00 13 4.0027899582E+00 1.0000000000E+00 1.0000000000E+00 14 1.8664155688E+00 1.0000000000E+00 1.0000000000E+00 15 8.4303746549E-01 1.0000000000E+00 1.0000000000E+00 16 3.5433327375E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.1031623023E+04 1.0000000000E+00 1.0000000000E+00 2 6.9686282969E+03 1.0000000000E+00 1.0000000000E+00 3 2.5325313209E+03 1.0000000000E+00 1.0000000000E+00 4 9.8997009393E+02 1.0000000000E+00 1.0000000000E+00 5 4.1036515797E+02 1.0000000000E+00 1.0000000000E+00 6 1.7846745296E+02 1.0000000000E+00 1.0000000000E+00 7 8.0760421175E+01 1.0000000000E+00 1.0000000000E+00 8 3.7302092039E+01 1.0000000000E+00 1.0000000000E+00 9 1.7557584564E+01 1.0000000000E+00 1.0000000000E+00 10 8.4467392967E+00 1.0000000000E+00 1.0000000000E+00 11 4.0027899582E+00 1.0000000000E+00 1.0000000000E+00 12 1.8664155688E+00 1.0000000000E+00 1.0000000000E+00 13 8.4303746549E-01 1.0000000000E+00 1.0000000000E+00 14 3.5433327375E-01 1.0000000000E+00 1.0000000000E+00 D- 1 4.1036515797E+02 1.0000000000E+00 1.0000000000E+00 2 1.7846745296E+02 1.0000000000E+00 1.0000000000E+00 3 8.0760421175E+01 1.0000000000E+00 1.0000000000E+00 4 3.7302092039E+01 1.0000000000E+00 1.0000000000E+00 5 1.7557584564E+01 1.0000000000E+00 1.0000000000E+00 6 8.4467392967E+00 1.0000000000E+00 1.0000000000E+00 7 4.0027899582E+00 1.0000000000E+00 1.0000000000E+00 8 1.8664155688E+00 1.0000000000E+00 1.0000000000E+00 9 8.4303746549E-01 1.0000000000E+00 1.0000000000E+00 10 3.5433327375E-01 1.0000000000E+00 1.0000000000E+00 11 1.3487860353E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 4.1036515797E+02 1.0000000000E+00 1.0000000000E+00 2 1.7846745296E+02 1.0000000000E+00 1.0000000000E+00 3 8.0760421175E+01 1.0000000000E+00 1.0000000000E+00 4 3.7302092039E+01 1.0000000000E+00 1.0000000000E+00 5 1.7557584564E+01 1.0000000000E+00 1.0000000000E+00 6 8.4467392967E+00 1.0000000000E+00 1.0000000000E+00 7 4.0027899582E+00 1.0000000000E+00 1.0000000000E+00 8 1.8664155688E+00 1.0000000000E+00 1.0000000000E+00 9 8.4303746549E-01 1.0000000000E+00 1.0000000000E+00 10 3.5433327375E-01 1.0000000000E+00 1.0000000000E+00 11 1.3487860353E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.4263890E+02 -2.9585637E+01 -3.9167128E+00 -2.5435777E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.2937871E-05 -3.9629467E-06 -1.4625714E-06 3.2359204E-07 2 6.2289909E-05 -1.9119199E-05 -7.0574021E-06 1.5608854E-06 3 2.6468861E-04 -8.1410133E-05 -3.0061193E-05 6.6534847E-06 4 1.0370692E-03 -3.1963625E-04 -1.1803530E-04 2.6097426E-05 5 3.7446851E-03 -1.1577626E-03 -4.2779951E-04 9.4733519E-05 6 1.2383476E-02 -3.8553841E-03 -1.4252832E-03 3.1502675E-04 7 3.7107222E-02 -1.1751018E-02 -4.3546413E-03 9.6517058E-04 8 9.8228560E-02 -3.2389304E-02 -1.2053831E-02 2.6647719E-03 9 2.1627550E-01 -7.8066448E-02 -2.9387453E-02 6.5327045E-03 10 3.4894347E-01 -1.5293470E-01 -5.8928005E-02 1.3063491E-02 11 3.1913114E-01 -1.9835808E-01 -8.0231691E-02 1.8083014E-02 12 1.0637318E-01 -3.9124220E-02 -1.6558568E-02 3.4244841E-03 13 4.4526887E-03 4.0321502E-01 2.1440711E-01 -4.9038442E-02 14 1.6582131E-03 5.7234199E-01 4.6723644E-01 -1.1670403E-01 15 -7.4278903E-04 1.7675698E-01 1.1170241E-01 -2.1306281E-02 16 3.4046385E-04 4.8466157E-03 -6.1780766E-01 1.7800284E-01 17 -2.1191412E-04 3.0403466E-03 -5.8038269E-01 2.8706966E-01 18 9.2796089E-05 -6.9615378E-04 -8.0569292E-02 8.9252723E-02 19 -4.6908130E-05 3.8980591E-04 3.0641043E-03 -4.5383506E-01 20 2.4434528E-05 -1.9951989E-04 -1.1986218E-03 -5.9095769E-01 21 -7.5954454E-06 6.1840016E-05 3.1000222E-04 -1.4219032E-01 *** Small-Component *** 22 5.4004537E-05 -1.6512937E-05 -6.0932584E-06 1.3483675E-06 23 2.0020273E-04 -6.1221092E-05 -2.2587770E-05 4.9944126E-06 24 5.6014031E-04 -1.7133405E-04 -6.3227713E-05 1.3995681E-05 25 1.3619700E-03 -4.1694884E-04 -1.5384706E-04 3.4007174E-05 26 2.9967741E-03 -9.1969349E-04 -3.3954765E-04 7.5190157E-05 27 6.0818627E-03 -1.8791588E-03 -6.9408296E-04 1.5338317E-04 28 1.1384606E-02 -3.5784994E-03 -1.3249882E-03 2.9365530E-04 29 1.9222931E-02 -6.2939758E-03 -2.3404480E-03 5.1733909E-04 30 2.7554085E-02 -9.8814047E-03 -3.7171287E-03 8.2624429E-04 31 2.9496092E-02 -1.2850678E-02 -4.9484456E-03 1.0968978E-03 32 1.8203342E-02 -1.1256192E-02 -4.5510104E-03 1.0256792E-03 33 4.1287356E-03 -1.5236377E-03 -6.4602244E-04 1.3376831E-04 34 1.1860188E-04 1.0671950E-02 5.6702321E-03 -1.2967242E-03 35 3.0541217E-05 1.0517188E-02 8.5804140E-03 -2.1430616E-03 36 -9.4061895E-06 2.2364760E-03 1.4135304E-03 -2.6976123E-04 37 2.9339108E-06 4.1858911E-05 -5.3340113E-03 1.5367157E-03 38 -1.2238416E-06 1.7652686E-05 -3.3679278E-03 1.6657210E-03 39 3.4506236E-07 -2.6208109E-06 -3.0312744E-04 3.3577104E-04 40 -1.0641813E-07 9.0522767E-07 7.1173177E-06 -1.0533311E-03 41 3.5151813E-08 -2.9913246E-07 -1.7991538E-06 -8.8566287E-04 42 -7.0765851E-09 6.1960569E-08 3.1149401E-07 -1.4245389E-04 2P- 3P- -2.5196462E+01 -2.5551033E+00 ------------ ------------ *** Large-Component *** 1 1.6783783E-05 -6.0331140E-06 2 2.9381954E-05 -1.0550856E-05 3 9.3769678E-05 -3.3766725E-05 4 2.6811913E-04 -9.6249140E-05 5 9.5631266E-04 -3.4555816E-04 6 3.5363472E-03 -1.2750486E-03 7 1.2969227E-02 -4.7306911E-03 8 4.2453710E-02 -1.5638725E-02 9 1.1964866E-01 -4.5562491E-02 10 2.6132291E-01 -1.0311691E-01 11 3.8161414E-01 -1.6107665E-01 12 2.9241777E-01 -1.0120585E-01 13 7.6908407E-02 2.0021726E-01 14 3.1629280E-03 4.8420181E-01 15 1.0403097E-03 3.9072366E-01 16 -5.7074588E-05 8.9763180E-02 *** Small-Component *** 17 2.7746435E-06 -1.0032235E-06 18 8.7976048E-06 -3.1442332E-06 19 3.0282071E-05 -1.0954552E-05 20 9.5092435E-05 -3.4081279E-05 21 2.8664503E-04 -1.0370089E-04 22 7.9158506E-04 -2.8534120E-04 23 2.0180898E-03 -7.3623699E-04 24 4.5061156E-03 -1.6598976E-03 25 8.6675725E-03 -3.3009383E-03 26 1.2947976E-02 -5.1102985E-03 27 1.3007057E-02 -5.4920819E-03 28 6.9127415E-03 -2.3949201E-03 29 1.2435041E-03 3.2691493E-03 30 2.5664367E-05 5.3979097E-03 31 5.2207321E-06 2.9273085E-03 32 -5.2074580E-06 4.3642514E-04 2P+ 3P+ -2.4806260E+01 -2.5051390E+00 ------------ ------------ *** Large-Component *** 1 2.6038407E-05 -9.4058336E-06 2 1.1885854E-04 -4.2584621E-05 3 6.4827873E-04 -2.3453291E-04 4 2.9024704E-03 -1.0460440E-03 5 1.1713043E-02 -4.2721606E-03 6 4.0102561E-02 -1.4766855E-02 7 1.1586217E-01 -4.4093645E-02 8 2.5736158E-01 -1.0148457E-01 9 3.8161071E-01 -1.6106243E-01 10 2.9804292E-01 -1.0598076E-01 11 8.0668361E-02 1.9195410E-01 12 3.4653334E-03 4.8127873E-01 13 1.0954059E-03 3.9743491E-01 14 -6.3844245E-05 9.4953839E-02 *** Small-Component *** 15 2.6177863E-05 -9.4537399E-06 16 7.4887784E-05 -2.6799646E-05 17 2.5360751E-04 -9.1686091E-05 18 7.2593931E-04 -2.6139718E-04 19 1.9085474E-03 -6.9560474E-04 20 4.3399738E-03 -1.5969398E-03 21 8.4681318E-03 -3.2206800E-03 22 1.2809879E-02 -5.0485603E-03 23 1.3044323E-02 -5.5029617E-03 24 7.0701071E-03 -2.5136382E-03 25 1.3174885E-03 3.1324308E-03 26 3.8659810E-05 5.3643361E-03 27 8.2014696E-06 2.9773294E-03 28 -3.0811047E-07 4.6117227E-04 3D- -5.5125288E-01 ------------ *** Large-Component *** 1 1.6593476E-04 2 6.3998540E-04 3 3.2224424E-03 4 1.3220719E-02 5 4.0837878E-02 6 1.0826207E-01 7 2.2371949E-01 8 3.1503543E-01 9 3.3439542E-01 10 2.4341708E-01 11 8.0411207E-02 *** Small-Component *** 12 2.9256256E-05 13 8.0772160E-05 14 2.7456918E-04 15 7.7477508E-04 16 1.6465507E-03 17 3.0333223E-03 18 4.3178495E-03 19 4.1535291E-03 20 2.9633578E-03 21 1.3985870E-03 22 2.8499876E-04 3D+ -5.4682647E-01 ------------ *** Large-Component *** 1 1.4642686E-04 2 6.1642756E-04 3 3.1227666E-03 4 1.3011040E-02 5 4.0406526E-02 6 1.0746470E-01 7 2.2251901E-01 8 3.1420788E-01 9 3.3485206E-01 10 2.4518527E-01 11 8.1964415E-02 *** Small-Component *** 12 2.8095528E-05 13 7.8891352E-05 14 2.6956499E-04 15 7.6542998E-04 16 1.6325758E-03 17 3.0136694E-03 18 4.2969462E-03 19 4.1436439E-03 20 2.9679368E-03 21 1.4089224E-03 22 2.9059263E-04 RADIAL MOMENTS Sym Orb S+ 1 1.27228E+03 2.49336E+01 6.08598E-02 4.98159E-03 5.13633E-04 6.40490E-05 2 1.21141E+02 5.35737E+00 2.77485E-01 9.09519E-02 3.40897E-02 1.44717E-02 3 1.71606E+01 1.65133E+00 8.50795E-01 8.33974E-01 9.16771E-01 1.12309E+00 4 9.37917E-01 3.85475E-01 3.31552E+00 1.27977E+01 5.66306E+01 2.84763E+02 P- 1 3.88977E+01 5.27077E+00 2.44412E-01 7.34663E-02 2.63295E-02 1.10055E-02 2 5.17582E+00 1.51649E+00 9.02342E-01 9.58452E-01 1.16552E+00 1.61135E+00 P+ 1 3.69328E+01 5.18607E+00 2.47276E-01 7.50657E-02 2.71472E-02 1.14456E-02 2 4.92738E+00 1.49836E+00 9.10848E-01 9.76539E-01 1.19874E+00 1.67306E+00 D- 1 1.80844E+00 1.14801E+00 1.16226E+00 1.75688E+00 3.36247E+00 7.92125E+00 D+ 1 1.79226E+00 1.14310E+00 1.16741E+00 1.77283E+00 3.40890E+00 8.06704E+00