Ni [Ar]4s(2)3d(8) 21s16/14p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 28.0 Atomic Mass = 58.0 Parameter Alpha = 2.899639E+08 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 0.33333333 0.0 0.0 0.0 4.0 4.0 2 0.53333333 0.0 0.0 0.0 3.0 5.0 3 0.13333333 0.0 0.0 0.0 2.0 6.0 ENERGIES Total Energy = -1.519304956364863E+03 Mass Energy = -1.519293411431655E+03 Kinetic Energy = 3.064092248484031E+03 Potential Energy = -3.064103793417240E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 1.6008006501E+07 o 2.0174765216E+06 o 3.9223982846E+05 o o 9.7039233860E+04 o o 2.8308524317E+04 o o o 9.3138213151E+03 o o o 3.3628281825E+03 o o o 1.3067095056E+03 o o o 5.3870343379E+02 o o o o o 2.3313306625E+02 o o o o o 1.0508674950E+02 o o o o o 4.8454862341E+01 o o o o o 2.2833770465E+01 o o o o o 1.1011752620E+01 o o o o o 5.2422529009E+00 o o o o o 2.4460195337E+00 o o o o o 1.1029863654E+00 o o o o o 4.6340448275E-01 o o o o o 1.7546322195E-01 o o o 7.2263684119E-02 o 3.1509623217E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 1.6008006501E+07 1.0000000000E+00 1.0000000000E+00 2 2.0174765216E+06 1.0000000000E+00 1.0000000000E+00 3 3.9223982846E+05 1.0000000000E+00 1.0000000000E+00 4 9.7039233860E+04 1.0000000000E+00 1.0000000000E+00 5 2.8308524317E+04 1.0000000000E+00 1.0000000000E+00 6 9.3138213151E+03 1.0000000000E+00 1.0000000000E+00 7 3.3628281825E+03 1.0000000000E+00 1.0000000000E+00 8 1.3067095056E+03 1.0000000000E+00 1.0000000000E+00 9 5.3870343379E+02 1.0000000000E+00 1.0000000000E+00 10 2.3313306625E+02 1.0000000000E+00 1.0000000000E+00 11 1.0508674950E+02 1.0000000000E+00 1.0000000000E+00 12 4.8454862341E+01 1.0000000000E+00 1.0000000000E+00 13 2.2833770465E+01 1.0000000000E+00 1.0000000000E+00 14 1.1011752620E+01 1.0000000000E+00 1.0000000000E+00 15 5.2422529009E+00 1.0000000000E+00 1.0000000000E+00 16 2.4460195337E+00 1.0000000000E+00 1.0000000000E+00 17 1.1029863654E+00 1.0000000000E+00 1.0000000000E+00 18 4.6340448275E-01 1.0000000000E+00 1.0000000000E+00 19 1.7546322195E-01 1.0000000000E+00 1.0000000000E+00 20 7.2263684119E-02 1.0000000000E+00 1.0000000000E+00 21 3.1509623217E-02 1.0000000000E+00 1.0000000000E+00 P- 1 3.9223982846E+05 1.0000000000E+00 1.0000000000E+00 2 9.7039233860E+04 1.0000000000E+00 1.0000000000E+00 3 2.8308524317E+04 1.0000000000E+00 1.0000000000E+00 4 9.3138213151E+03 1.0000000000E+00 1.0000000000E+00 5 3.3628281825E+03 1.0000000000E+00 1.0000000000E+00 6 1.3067095056E+03 1.0000000000E+00 1.0000000000E+00 7 5.3870343379E+02 1.0000000000E+00 1.0000000000E+00 8 2.3313306625E+02 1.0000000000E+00 1.0000000000E+00 9 1.0508674950E+02 1.0000000000E+00 1.0000000000E+00 10 4.8454862341E+01 1.0000000000E+00 1.0000000000E+00 11 2.2833770465E+01 1.0000000000E+00 1.0000000000E+00 12 1.1011752620E+01 1.0000000000E+00 1.0000000000E+00 13 5.2422529009E+00 1.0000000000E+00 1.0000000000E+00 14 2.4460195337E+00 1.0000000000E+00 1.0000000000E+00 15 1.1029863654E+00 1.0000000000E+00 1.0000000000E+00 16 4.6340448275E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.8308524317E+04 1.0000000000E+00 1.0000000000E+00 2 9.3138213151E+03 1.0000000000E+00 1.0000000000E+00 3 3.3628281825E+03 1.0000000000E+00 1.0000000000E+00 4 1.3067095056E+03 1.0000000000E+00 1.0000000000E+00 5 5.3870343379E+02 1.0000000000E+00 1.0000000000E+00 6 2.3313306625E+02 1.0000000000E+00 1.0000000000E+00 7 1.0508674950E+02 1.0000000000E+00 1.0000000000E+00 8 4.8454862341E+01 1.0000000000E+00 1.0000000000E+00 9 2.2833770465E+01 1.0000000000E+00 1.0000000000E+00 10 1.1011752620E+01 1.0000000000E+00 1.0000000000E+00 11 5.2422529009E+00 1.0000000000E+00 1.0000000000E+00 12 2.4460195337E+00 1.0000000000E+00 1.0000000000E+00 13 1.1029863654E+00 1.0000000000E+00 1.0000000000E+00 14 4.6340448275E-01 1.0000000000E+00 1.0000000000E+00 D- 1 5.3870343379E+02 1.0000000000E+00 1.0000000000E+00 2 2.3313306625E+02 1.0000000000E+00 1.0000000000E+00 3 1.0508674950E+02 1.0000000000E+00 1.0000000000E+00 4 4.8454862341E+01 1.0000000000E+00 1.0000000000E+00 5 2.2833770465E+01 1.0000000000E+00 1.0000000000E+00 6 1.1011752620E+01 1.0000000000E+00 1.0000000000E+00 7 5.2422529009E+00 1.0000000000E+00 1.0000000000E+00 8 2.4460195337E+00 1.0000000000E+00 1.0000000000E+00 9 1.1029863654E+00 1.0000000000E+00 1.0000000000E+00 10 4.6340448275E-01 1.0000000000E+00 1.0000000000E+00 11 1.7546322195E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 5.3870343379E+02 1.0000000000E+00 1.0000000000E+00 2 2.3313306625E+02 1.0000000000E+00 1.0000000000E+00 3 1.0508674950E+02 1.0000000000E+00 1.0000000000E+00 4 4.8454862341E+01 1.0000000000E+00 1.0000000000E+00 5 2.2833770465E+01 1.0000000000E+00 1.0000000000E+00 6 1.1011752620E+01 1.0000000000E+00 1.0000000000E+00 7 5.2422529009E+00 1.0000000000E+00 1.0000000000E+00 8 2.4460195337E+00 1.0000000000E+00 1.0000000000E+00 9 1.1029863654E+00 1.0000000000E+00 1.0000000000E+00 10 4.6340448275E-01 1.0000000000E+00 1.0000000000E+00 11 1.7546322195E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.0894911E+02 -3.8645333E+01 -5.0097095E+00 -2.8145305E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.4869177E-05 -4.6423363E-06 -1.7444849E-06 3.6540028E-07 2 6.7525142E-05 -2.1130797E-05 -7.9425010E-06 1.6632043E-06 3 2.7242511E-04 -8.5467059E-05 -3.2135798E-05 6.7332616E-06 4 1.0295857E-03 -3.2383350E-04 -1.2179196E-04 2.5498160E-05 5 3.6414725E-03 -1.1493085E-03 -4.3246597E-04 9.0652677E-05 6 1.1925033E-02 -3.7896807E-03 -1.4270218E-03 2.9869025E-04 7 3.5648315E-02 -1.1517539E-02 -4.3463453E-03 9.1180467E-04 8 9.4722718E-02 -3.1819465E-02 -1.2062953E-02 2.5257246E-03 9 2.1067810E-01 -7.7276270E-02 -2.9623654E-02 6.2318544E-03 10 3.4596069E-01 -1.5323839E-01 -6.0178785E-02 1.2639906E-02 11 3.2542278E-01 -2.0288608E-01 -8.3612501E-02 1.7817844E-02 12 1.1298047E-01 -4.6036030E-02 -2.0043142E-02 4.0378590E-03 13 4.8830360E-03 4.0601412E-01 2.2432194E-01 -4.8830055E-02 14 1.7433869E-03 5.7382637E-01 4.7800126E-01 -1.1268031E-01 15 -8.2519350E-04 1.7621272E-01 9.5248309E-02 -1.6547010E-02 16 3.8905901E-04 5.7875821E-03 -6.2470465E-01 1.7248376E-01 17 -2.3206459E-04 2.7277997E-03 -5.6874290E-01 2.6209236E-01 18 1.0241594E-04 -5.3673554E-04 -8.0399935E-02 8.7418362E-02 19 -5.0660546E-05 3.0915407E-04 2.6929632E-03 -3.9655616E-01 20 2.5840177E-05 -1.5366718E-04 -1.0870261E-03 -5.9527784E-01 21 -7.9290940E-06 4.6953217E-05 2.7774516E-04 -1.8772149E-01 *** Small-Component *** 22 5.7540161E-05 -1.7932638E-05 -6.7373229E-06 1.4114220E-06 23 2.1504727E-04 -6.7025157E-05 -2.5180414E-05 5.2715791E-06 24 6.0354683E-04 -1.8816728E-04 -7.0699135E-05 1.4814430E-05 25 1.4739962E-03 -4.5991318E-04 -1.7280272E-04 3.6168208E-05 26 3.2557842E-03 -1.0183397E-03 -3.8277419E-04 8.0233674E-05 27 6.6318605E-03 -2.0877498E-03 -7.8526056E-04 1.6432726E-04 28 1.2467655E-02 -3.9906197E-03 -1.5042677E-03 3.1554677E-04 29 2.1189993E-02 -7.0549565E-03 -2.6717636E-03 5.5931629E-04 30 3.0699512E-02 -1.1167738E-02 -4.2770964E-03 8.9967502E-04 31 3.3426909E-02 -1.4694060E-02 -5.7657820E-03 1.2108975E-03 32 2.1196400E-02 -1.3128463E-02 -5.4074339E-03 1.1522502E-03 33 5.0054508E-03 -2.0455248E-03 -8.9230937E-04 1.7994125E-04 34 1.4856410E-04 1.2252685E-02 6.7624946E-03 -1.4718331E-03 35 3.6719229E-05 1.2041377E-02 1.0022400E-02 -2.3624429E-03 36 -1.1980763E-05 2.5520844E-03 1.3800255E-03 -2.3996677E-04 37 3.8470325E-06 5.7247262E-05 -6.1745292E-03 1.7046401E-03 38 -1.5361118E-06 1.8112621E-05 -3.7751600E-03 1.7395245E-03 39 4.3662322E-07 -2.3083588E-06 -3.4593828E-04 3.7609807E-04 40 -1.3146342E-07 8.1747880E-07 7.1360800E-06 -1.0497662E-03 41 4.2279265E-08 -2.6038832E-07 -1.8501906E-06 -1.0112922E-03 42 -8.2998042E-09 5.2408445E-08 3.1270909E-07 -2.1058844E-04 2P- 3P- -3.3534825E+01 -3.3654317E+00 ------------ ------------ *** Large-Component *** 1 2.0838063E-05 -7.7042868E-06 2 3.6125678E-05 -1.3346534E-05 3 1.1160585E-04 -4.1326826E-05 4 3.0106301E-04 -1.1122122E-04 5 1.0135327E-03 -3.7668734E-04 6 3.6055516E-03 -1.3379674E-03 7 1.3024521E-02 -4.8893480E-03 8 4.2610698E-02 -1.6165031E-02 9 1.2065784E-01 -4.7355557E-02 10 2.6463060E-01 -1.0793139E-01 11 3.8421866E-01 -1.6760245E-01 12 2.8705948E-01 -9.5368318E-02 13 7.3207190E-02 2.1916342E-01 14 3.4519243E-03 4.8841817E-01 15 1.0381101E-03 3.7508833E-01 16 1.2146659E-05 8.3639047E-02 *** Small-Component *** 17 3.4786393E-06 -1.2928533E-06 18 1.0586146E-05 -3.8949846E-06 19 3.5344464E-05 -1.3149522E-05 20 1.0883336E-04 -4.0145253E-05 21 3.2450839E-04 -1.2078549E-04 22 8.9292305E-04 -3.3127403E-04 23 2.2818352E-03 -8.5677555E-04 24 5.1288807E-03 -1.9457025E-03 25 9.9353720E-03 -3.8998833E-03 26 1.4919527E-02 -6.0867019E-03 27 1.4921699E-02 -6.5121624E-03 28 7.7406732E-03 -2.5750537E-03 29 1.3498255E-03 4.0953813E-03 30 2.9638645E-05 6.2335886E-03 31 5.0318940E-06 3.2144902E-03 32 -7.3131213E-06 4.6521987E-04 2P+ 3P+ -3.2882786E+01 -3.2785926E+00 ------------ ------------ *** Large-Component *** 1 2.5126454E-05 -9.3346823E-06 2 1.1414229E-04 -4.2068976E-05 3 6.2296313E-04 -2.3181095E-04 4 2.8048892E-03 -1.0399505E-03 5 1.1427784E-02 -4.2881892E-03 6 3.9615783E-02 -1.5015660E-02 7 1.1582306E-01 -4.5407118E-02 8 2.5960619E-01 -1.0574873E-01 9 3.8439411E-01 -1.6765839E-01 10 2.9423082E-01 -1.0182817E-01 11 7.7783157E-02 2.0855074E-01 12 3.8213447E-03 4.8524267E-01 13 1.1065268E-03 3.8384248E-01 14 7.8799745E-06 9.0023188E-02 *** Small-Component *** 15 2.8045250E-05 -1.0415427E-05 16 8.1292912E-05 -2.9916593E-05 17 2.7693977E-04 -1.0295721E-04 18 7.9977591E-04 -2.9618167E-04 19 2.1243401E-03 -7.9636116E-04 20 4.8893266E-03 -1.8514190E-03 21 9.6466652E-03 -3.7786723E-03 22 1.4721823E-02 -5.9924985E-03 23 1.4983937E-02 -6.5315019E-03 24 7.9704812E-03 -2.7580535E-03 25 1.4540680E-03 3.8944633E-03 26 4.8815833E-05 6.1916311E-03 27 9.4739415E-06 3.2891358E-03 28 4.7029157E-08 5.0001870E-04 3D- -6.8568632E-01 ------------ *** Large-Component *** 1 1.8715541E-04 2 7.1437279E-04 3 3.6477485E-03 4 1.4963002E-02 5 4.6788410E-02 6 1.2189169E-01 7 2.4009076E-01 8 3.2149195E-01 9 3.2143543E-01 10 2.2360628E-01 11 7.2428995E-02 *** Small-Component *** 12 3.6745771E-05 13 1.0231636E-04 14 3.5273195E-04 15 9.9755223E-04 16 2.1492633E-03 17 3.8978521E-03 18 5.3018227E-03 19 4.8518700E-03 20 3.2579560E-03 21 1.4691697E-03 22 2.9274903E-04 3D+ -6.7550869E-01 ------------ *** Large-Component *** 1 1.5940471E-04 2 6.7952216E-04 3 3.5008185E-03 4 1.4644889E-02 5 4.6112802E-02 6 1.2065562E-01 7 2.3835576E-01 8 3.2041223E-01 9 3.2220949E-01 10 2.2626629E-01 11 7.4831396E-02 *** Small-Component *** 12 3.4849773E-05 13 9.9150301E-05 14 3.4419071E-04 15 9.8121289E-04 16 2.1239487E-03 17 3.8628145E-03 18 5.2671785E-03 19 4.8372216E-03 20 3.2666365E-03 21 1.4869200E-03 22 3.0259760E-04 RADIAL MOMENTS Sym Orb S+ 1 1.62198E+03 2.80977E+01 5.40576E-02 3.93106E-03 3.60046E-04 3.98724E-05 2 1.59665E+02 6.13053E+00 2.43475E-01 7.00086E-02 2.29998E-02 8.55162E-03 3 2.33719E+01 1.91224E+00 7.39479E-01 6.30780E-01 6.03870E-01 6.44833E-01 4 1.14967E+00 4.25662E-01 3.01232E+00 1.06316E+01 4.32862E+01 2.01307E+02 P- 1 5.14240E+01 6.05069E+00 2.12779E-01 5.56296E-02 1.73294E-02 6.29452E-03 2 7.13763E+00 1.77470E+00 7.74836E-01 7.07872E-01 7.41089E-01 8.83060E-01 P+ 1 4.81367E+01 5.92768E+00 2.15927E-01 5.71582E-02 1.80088E-02 6.61234E-03 2 6.69656E+00 1.74720E+00 7.84271E-01 7.25165E-01 7.68509E-01 9.27098E-01 D- 1 2.61464E+00 1.38131E+00 9.68643E-01 1.22806E+00 1.98804E+00 3.99646E+00 D+ 1 2.58106E+00 1.37264E+00 9.75249E-01 1.24565E+00 2.03234E+00 4.11747E+00