Nd [Xe]6s(2)4f(4) 26s23/20p16/16d13/13f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 60.0 Atomic Mass = 144.0 Parameter Alpha = 1.712984E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.01498501 0.0 0.0 0.0 0.0 0.0 4.0 0.0 2 0.15984016 0.0 0.0 0.0 0.0 0.0 3.0 1.0 3 0.41958042 0.0 0.0 0.0 0.0 0.0 2.0 2.0 4 0.33566434 0.0 0.0 0.0 0.0 0.0 1.0 3.0 5 0.06993007 0.0 0.0 0.0 0.0 0.0 0.0 4.0 ENERGIES Total Energy = -9.625131082335009E+03 Mass Energy = -9.624185071846275E+03 Kinetic Energy = 2.000272881664012E+04 Potential Energy = -2.000367482712886E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 6.0244575558E+07 o 1.3265708610E+07 o o 3.5526437278E+06 o o 1.0581005002E+06 o o 3.4470561062E+05 o o o 1.2063548404E+05 o o o 4.4971240769E+04 o o o 1.7739772370E+04 o o o o o 7.3556614588E+03 o o o o o 3.1875069889E+03 o o o o o 1.4375535624E+03 o o o o o 6.7269054931E+02 o o o o o o o 3.2488418496E+02 o o o o o o o 1.6156865631E+02 o o o o o o o 8.2620087503E+01 o o o o o o o 4.2811242840E+01 o o o o o o o 2.2494785568E+01 o o o o o o o 1.2011753815E+01 o o o o o o o 6.2833437396E+00 o o o o o o o 3.2163432622E+00 o o o o o o o 1.6086239201E+00 o o o o o o o 7.6388455764E-01 o o o o o o o 3.4371173548E-01 o o o o o o o 1.4072190318E-01 o o o o o 5.4947941969E-02 o 2.2027085820E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.0244575558E+07 1.0000000000E+00 1.0000000000E+00 2 1.3265708610E+07 1.0000000000E+00 1.0000000000E+00 3 3.5526437278E+06 1.0000000000E+00 1.0000000000E+00 4 1.0581005002E+06 1.0000000000E+00 1.0000000000E+00 5 3.4470561062E+05 1.0000000000E+00 1.0000000000E+00 6 1.2063548404E+05 1.0000000000E+00 1.0000000000E+00 7 4.4971240769E+04 1.0000000000E+00 1.0000000000E+00 8 1.7739772370E+04 1.0000000000E+00 1.0000000000E+00 9 7.3556614588E+03 1.0000000000E+00 1.0000000000E+00 10 3.1875069889E+03 1.0000000000E+00 1.0000000000E+00 11 1.4375535624E+03 1.0000000000E+00 1.0000000000E+00 12 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 13 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 14 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 15 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 16 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 17 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 18 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 19 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 20 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 21 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 22 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 23 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 24 1.4072190318E-01 1.0000000000E+00 1.0000000000E+00 25 5.4947941969E-02 1.0000000000E+00 1.0000000000E+00 26 2.2027085820E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.3265708610E+07 1.0000000000E+00 1.0000000000E+00 2 3.5526437278E+06 1.0000000000E+00 1.0000000000E+00 3 1.0581005002E+06 1.0000000000E+00 1.0000000000E+00 4 3.4470561062E+05 1.0000000000E+00 1.0000000000E+00 5 1.2063548404E+05 1.0000000000E+00 1.0000000000E+00 6 4.4971240769E+04 1.0000000000E+00 1.0000000000E+00 7 1.7739772370E+04 1.0000000000E+00 1.0000000000E+00 8 7.3556614588E+03 1.0000000000E+00 1.0000000000E+00 9 3.1875069889E+03 1.0000000000E+00 1.0000000000E+00 10 1.4375535624E+03 1.0000000000E+00 1.0000000000E+00 11 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 12 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 13 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 14 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 15 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 16 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 17 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 18 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 19 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 20 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 21 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 22 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 23 1.4072190318E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 3.4470561062E+05 1.0000000000E+00 1.0000000000E+00 2 1.2063548404E+05 1.0000000000E+00 1.0000000000E+00 3 4.4971240769E+04 1.0000000000E+00 1.0000000000E+00 4 1.7739772370E+04 1.0000000000E+00 1.0000000000E+00 5 7.3556614588E+03 1.0000000000E+00 1.0000000000E+00 6 3.1875069889E+03 1.0000000000E+00 1.0000000000E+00 7 1.4375535624E+03 1.0000000000E+00 1.0000000000E+00 8 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 9 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 10 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 11 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 12 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 13 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 14 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 15 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 16 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 17 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 18 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 19 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 20 1.4072190318E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.7739772370E+04 1.0000000000E+00 1.0000000000E+00 2 7.3556614588E+03 1.0000000000E+00 1.0000000000E+00 3 3.1875069889E+03 1.0000000000E+00 1.0000000000E+00 4 1.4375535624E+03 1.0000000000E+00 1.0000000000E+00 5 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 6 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 7 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 8 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 9 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 10 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 11 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 12 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 13 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 14 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 15 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 16 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.7739772370E+04 1.0000000000E+00 1.0000000000E+00 2 7.3556614588E+03 1.0000000000E+00 1.0000000000E+00 3 3.1875069889E+03 1.0000000000E+00 1.0000000000E+00 4 1.4375535624E+03 1.0000000000E+00 1.0000000000E+00 5 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 6 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 7 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 8 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 9 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 10 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 11 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 12 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 13 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 14 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 15 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 16 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 F- 1 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 2 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 3 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 4 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 5 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 6 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 7 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 8 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 9 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 10 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 11 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 12 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 13 1.4072190318E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 6.7269054931E+02 1.0000000000E+00 1.0000000000E+00 2 3.2488418496E+02 1.0000000000E+00 1.0000000000E+00 3 1.6156865631E+02 1.0000000000E+00 1.0000000000E+00 4 8.2620087503E+01 1.0000000000E+00 1.0000000000E+00 5 4.2811242840E+01 1.0000000000E+00 1.0000000000E+00 6 2.2494785568E+01 1.0000000000E+00 1.0000000000E+00 7 1.2011753815E+01 1.0000000000E+00 1.0000000000E+00 8 6.2833437396E+00 1.0000000000E+00 1.0000000000E+00 9 3.2163432622E+00 1.0000000000E+00 1.0000000000E+00 10 1.6086239201E+00 1.0000000000E+00 1.0000000000E+00 11 7.6388455764E-01 1.0000000000E+00 1.0000000000E+00 12 3.4371173548E-01 1.0000000000E+00 1.0000000000E+00 13 1.4072190318E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.6104204E+03 -2.6456041E+02 -5.9146652E+01 -1.2531516E+01 -1.8611801E+00 -1.7409144E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 6.1885307E-05 -2.2118586E-05 -1.0150880E-05 -4.8138762E-06 -1.8919893E-06 -4.9975240E-07 2 1.8187044E-04 -6.5195051E-05 -2.9931235E-05 -1.4194547E-05 -5.5783773E-06 -1.4732072E-06 3 4.7094048E-04 -1.6951625E-04 -7.7880986E-05 -3.6943745E-05 -1.4521333E-05 -3.8360039E-06 4 1.1436816E-03 -4.1420712E-04 -1.9044862E-04 -9.0344584E-05 -3.5505435E-05 -9.3758264E-06 5 2.7639758E-03 -1.0090048E-03 -4.6456695E-04 -2.2049132E-04 -8.6684282E-05 -2.2902673E-05 6 6.6897233E-03 -2.4660060E-03 -1.1367435E-03 -5.3950868E-04 -2.1202853E-04 -5.5978997E-05 7 1.6160063E-02 -6.0321872E-03 -2.7869029E-03 -1.3238627E-03 -5.2063278E-04 -1.3759612E-04 8 3.8274790E-02 -1.4554227E-02 -6.7399832E-03 -3.2017271E-03 -1.2583298E-03 -3.3211491E-04 9 8.6214412E-02 -3.3905521E-02 -1.5795075E-02 -7.5183976E-03 -2.9586958E-03 -7.8233413E-04 10 1.7461797E-01 -7.3360100E-02 -3.4508172E-02 -1.6446325E-02 -6.4663967E-03 -1.7058049E-03 11 2.8759612E-01 -1.3782129E-01 -6.6351493E-02 -3.1832320E-02 -1.2555092E-02 -3.3240949E-03 12 3.2113046E-01 -1.9272120E-01 -9.6369262E-02 -4.6522771E-02 -1.8321129E-02 -4.8226247E-03 13 1.7745647E-01 -1.0924820E-01 -5.6871293E-02 -2.8015923E-02 -1.1199670E-02 -3.0123537E-03 14 2.7298753E-02 2.4557559E-01 1.7430840E-01 9.1786467E-02 3.7169649E-02 9.9788469E-03 15 1.7251857E-03 5.5782368E-01 5.1745217E-01 2.8742132E-01 1.1634108E-01 3.0565897E-02 16 -9.0686498E-04 3.3130394E-01 3.8487262E-01 2.3883249E-01 1.0174561E-01 2.7828020E-02 17 7.0463754E-04 4.2839120E-02 -4.7703104E-01 -3.9457010E-01 -1.8031509E-01 -5.0043514E-02 18 -5.7365994E-04 3.2824191E-03 -7.5333213E-01 -9.4201688E-01 -4.5360776E-01 -1.2048290E-01 19 3.6418918E-04 -1.4101705E-03 -1.8561779E-01 1.8664413E-02 2.9064591E-02 3.3715310E-03 20 -2.0881062E-04 6.1328586E-04 -9.2181263E-03 9.7234409E-01 7.3036984E-01 2.2176952E-01 21 1.1476708E-04 -4.2741780E-04 -1.3037850E-04 4.0899495E-01 5.2740169E-01 1.5181059E-01 22 -5.6135806E-05 2.1044071E-04 -3.2949231E-04 8.7224294E-03 -6.3026664E-01 -2.0827045E-01 23 2.5171253E-05 -8.9443725E-05 2.8396820E-04 5.2859760E-03 -7.7458129E-01 -4.4897377E-01 24 -1.0729398E-05 3.9579548E-05 -1.0359194E-04 -1.7242505E-03 -8.6448851E-02 -1.2520975E-01 25 4.3845517E-06 -1.6120618E-05 4.5474203E-05 7.4118217E-04 3.2750364E-03 7.1788143E-01 26 -1.2422436E-06 4.5713032E-06 -1.3054995E-05 -2.1127466E-04 -4.7410321E-04 5.2282772E-01 *** Small-Component *** 27 1.0258477E-04 -3.6587968E-05 -1.6787830E-05 -7.9618904E-06 -3.1297529E-06 -8.2694980E-07 28 3.8863134E-04 -1.3861902E-04 -6.3586686E-05 -3.0146628E-05 -1.1845247E-05 -3.1274089E-06 29 9.3953315E-04 -3.3526874E-04 -1.5384784E-04 -7.2967664E-05 -2.8683898E-05 -7.5792932E-06 30 2.0662510E-03 -7.3778477E-04 -3.3847338E-04 -1.6046780E-04 -6.3047118E-05 -1.6643755E-05 31 4.2204952E-03 -1.5093075E-03 -6.9285654E-04 -3.2865721E-04 -1.2920926E-04 -3.4146566E-05 32 8.1959346E-03 -2.9396782E-03 -1.3495064E-03 -6.3984324E-04 -2.5137608E-04 -6.6349652E-05 33 1.5074554E-02 -5.4440934E-03 -2.5032128E-03 -1.1879283E-03 -4.6711703E-04 -1.2347338E-04 34 2.6157309E-02 -9.5851394E-03 -4.4148060E-03 -2.0945441E-03 -8.2289838E-04 -2.1714721E-04 35 4.2020671E-02 -1.5897437E-02 -7.3652998E-03 -3.5017444E-03 -1.3777559E-03 -3.6433502E-04 36 5.9799212E-02 -2.4171989E-02 -1.1309225E-02 -5.3833359E-03 -2.1159757E-03 -5.5811400E-04 37 6.8822772E-02 -3.1786883E-02 -1.5229220E-02 -7.2986425E-03 -2.8781037E-03 -7.6203071E-04 38 5.3793056E-02 -3.1228759E-02 -1.5558415E-02 -7.5050275E-03 -2.9550202E-03 -7.7780410E-04 39 2.0906355E-02 -1.2656775E-02 -6.6041151E-03 -3.2542639E-03 -1.3007135E-03 -3.4970513E-04 40 2.2804947E-03 1.9524076E-02 1.3761797E-02 7.2366659E-03 2.9299591E-03 7.8672325E-04 41 1.0244783E-04 3.2109047E-02 2.9629635E-02 1.6443320E-02 6.6545952E-03 1.7482618E-03 42 -3.9023043E-05 1.3770449E-02 1.5952807E-02 9.8970624E-03 4.2156359E-03 1.1528854E-03 43 2.2030715E-05 1.2919365E-03 -1.4274642E-02 -1.1789820E-02 -5.3862977E-03 -1.4949303E-03 44 -1.3070396E-05 7.2180497E-05 -1.6515863E-02 -2.0630873E-02 -9.9331618E-03 -2.6383299E-03 45 6.0055028E-06 -2.2428646E-05 -2.9442692E-03 2.8942389E-04 4.5606396E-04 5.2193761E-05 46 -2.4635888E-06 6.9721079E-06 -1.0469691E-04 1.1021722E-02 8.2768797E-03 2.5131105E-03 47 9.5585470E-07 -3.4302337E-06 -9.8223717E-07 3.2791252E-03 4.2276384E-03 1.2169301E-03 48 -3.2154549E-07 1.1612134E-06 -1.8522593E-06 4.8209379E-05 -3.4811342E-03 -1.1502920E-03 49 9.6393843E-08 -3.2960185E-07 1.0668662E-06 1.9580603E-05 -2.8699553E-03 -1.6634651E-03 50 -2.6123884E-08 9.2686646E-08 -2.5172930E-07 -4.0847628E-06 -2.0494798E-04 -2.9683931E-04 51 6.5941697E-09 -2.3276454E-08 6.9932452E-08 1.0964930E-06 4.8497340E-06 1.0634670E-03 52 -1.1572265E-09 4.0734504E-09 -1.3039505E-08 -1.9764405E-07 -4.4402255E-07 4.9038190E-04 2P- 3P- 4P- 5P- -2.4963445E+02 -5.2751689E+01 -1.0038384E+01 -1.1072667E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 3.3929025E-05 -1.6337681E-05 -7.5968954E-06 2.7271728E-06 2 5.8057074E-05 -2.7957143E-05 -1.2998834E-05 4.6659001E-06 3 1.5227614E-04 -7.3341351E-05 -3.4106586E-05 1.2244653E-05 4 3.0274598E-04 -1.4584563E-04 -6.7811440E-05 2.4338463E-05 5 6.4971941E-04 -3.1326272E-04 -1.4573716E-04 5.2334313E-05 6 1.3412581E-03 -6.4746406E-04 -3.0109108E-04 1.0803989E-04 7 2.9530724E-03 -1.4302465E-03 -6.6627837E-04 2.3941757E-04 8 6.9142108E-03 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