Ni [Ar]4s(2)3d(8) 21s16/14p11/11d Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 28.0 Atomic Mass = 58.0 Nuclear Radius = 9.285345E-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 0.33333333 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 = -1.519304954003377E+03 Mass Energy = -1.519293391599383E+03 Kinetic Energy = 3.064092201440769E+03 Potential Energy = -3.064103763844762E+03 VIRIAL -[+(CORR )]/ = 1.00000000630260 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 1.5900060145E+07 o 2.0066906553E+06 o 3.9051154301E+05 o o 9.6662661937E+04 o o 2.8209853325E+04 o o o 9.2842307049E+03 o o o 3.3529747649E+03 o o o 1.3031863070E+03 o o o 5.3736950784E+02 o o o o o 2.3260939691E+02 o o o o o 1.0487561381E+02 o o o o o 4.8368106797E+01 o o o o o 2.2797479892E+01 o o o o o 1.0996091453E+01 o o o o o 5.2353594520E+00 o o o o o 2.4430656411E+00 o o o o o 1.1018443202E+00 o o o o o 4.6299860150E-01 o o o o o 1.7534107052E-01 o o o 7.2221086612E-02 o 3.1496511717E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 1.5900060145E+07 1.0000000000E+00 1.0000000000E+00 2 2.0066906553E+06 1.0000000000E+00 1.0000000000E+00 3 3.9051154301E+05 1.0000000000E+00 1.0000000000E+00 4 9.6662661937E+04 1.0000000000E+00 1.0000000000E+00 5 2.8209853325E+04 1.0000000000E+00 1.0000000000E+00 6 9.2842307049E+03 1.0000000000E+00 1.0000000000E+00 7 3.3529747649E+03 1.0000000000E+00 1.0000000000E+00 8 1.3031863070E+03 1.0000000000E+00 1.0000000000E+00 9 5.3736950784E+02 1.0000000000E+00 1.0000000000E+00 10 2.3260939691E+02 1.0000000000E+00 1.0000000000E+00 11 1.0487561381E+02 1.0000000000E+00 1.0000000000E+00 12 4.8368106797E+01 1.0000000000E+00 1.0000000000E+00 13 2.2797479892E+01 1.0000000000E+00 1.0000000000E+00 14 1.0996091453E+01 1.0000000000E+00 1.0000000000E+00 15 5.2353594520E+00 1.0000000000E+00 1.0000000000E+00 16 2.4430656411E+00 1.0000000000E+00 1.0000000000E+00 17 1.1018443202E+00 1.0000000000E+00 1.0000000000E+00 18 4.6299860150E-01 1.0000000000E+00 1.0000000000E+00 19 1.7534107052E-01 1.0000000000E+00 1.0000000000E+00 20 7.2221086612E-02 1.0000000000E+00 1.0000000000E+00 21 3.1496511717E-02 1.0000000000E+00 1.0000000000E+00 P- 1 3.9051154301E+05 1.0000000000E+00 1.0000000000E+00 2 9.6662661937E+04 1.0000000000E+00 1.0000000000E+00 3 2.8209853325E+04 1.0000000000E+00 1.0000000000E+00 4 9.2842307049E+03 1.0000000000E+00 1.0000000000E+00 5 3.3529747649E+03 1.0000000000E+00 1.0000000000E+00 6 1.3031863070E+03 1.0000000000E+00 1.0000000000E+00 7 5.3736950784E+02 1.0000000000E+00 1.0000000000E+00 8 2.3260939691E+02 1.0000000000E+00 1.0000000000E+00 9 1.0487561381E+02 1.0000000000E+00 1.0000000000E+00 10 4.8368106797E+01 1.0000000000E+00 1.0000000000E+00 11 2.2797479892E+01 1.0000000000E+00 1.0000000000E+00 12 1.0996091453E+01 1.0000000000E+00 1.0000000000E+00 13 5.2353594520E+00 1.0000000000E+00 1.0000000000E+00 14 2.4430656411E+00 1.0000000000E+00 1.0000000000E+00 15 1.1018443202E+00 1.0000000000E+00 1.0000000000E+00 16 4.6299860150E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.8209853325E+04 1.0000000000E+00 1.0000000000E+00 2 9.2842307049E+03 1.0000000000E+00 1.0000000000E+00 3 3.3529747649E+03 1.0000000000E+00 1.0000000000E+00 4 1.3031863070E+03 1.0000000000E+00 1.0000000000E+00 5 5.3736950784E+02 1.0000000000E+00 1.0000000000E+00 6 2.3260939691E+02 1.0000000000E+00 1.0000000000E+00 7 1.0487561381E+02 1.0000000000E+00 1.0000000000E+00 8 4.8368106797E+01 1.0000000000E+00 1.0000000000E+00 9 2.2797479892E+01 1.0000000000E+00 1.0000000000E+00 10 1.0996091453E+01 1.0000000000E+00 1.0000000000E+00 11 5.2353594520E+00 1.0000000000E+00 1.0000000000E+00 12 2.4430656411E+00 1.0000000000E+00 1.0000000000E+00 13 1.1018443202E+00 1.0000000000E+00 1.0000000000E+00 14 4.6299860150E-01 1.0000000000E+00 1.0000000000E+00 D- 1 5.3736950784E+02 1.0000000000E+00 1.0000000000E+00 2 2.3260939691E+02 1.0000000000E+00 1.0000000000E+00 3 1.0487561381E+02 1.0000000000E+00 1.0000000000E+00 4 4.8368106797E+01 1.0000000000E+00 1.0000000000E+00 5 2.2797479892E+01 1.0000000000E+00 1.0000000000E+00 6 1.0996091453E+01 1.0000000000E+00 1.0000000000E+00 7 5.2353594520E+00 1.0000000000E+00 1.0000000000E+00 8 2.4430656411E+00 1.0000000000E+00 1.0000000000E+00 9 1.1018443202E+00 1.0000000000E+00 1.0000000000E+00 10 4.6299860150E-01 1.0000000000E+00 1.0000000000E+00 11 1.7534107052E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 5.3736950784E+02 1.0000000000E+00 1.0000000000E+00 2 2.3260939691E+02 1.0000000000E+00 1.0000000000E+00 3 1.0487561381E+02 1.0000000000E+00 1.0000000000E+00 4 4.8368106797E+01 1.0000000000E+00 1.0000000000E+00 5 2.2797479892E+01 1.0000000000E+00 1.0000000000E+00 6 1.0996091453E+01 1.0000000000E+00 1.0000000000E+00 7 5.2353594520E+00 1.0000000000E+00 1.0000000000E+00 8 2.4430656411E+00 1.0000000000E+00 1.0000000000E+00 9 1.1018443202E+00 1.0000000000E+00 1.0000000000E+00 10 4.6299860150E-01 1.0000000000E+00 1.0000000000E+00 11 1.7534107052E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.0894911E+02 -3.8645334E+01 -5.0097103E+00 -2.8145339E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.4951238E-05 -4.6679763E-06 -1.7541200E-06 3.6741875E-07 2 6.7806774E-05 -2.1219100E-05 -7.9757067E-06 1.6701597E-06 3 2.7352621E-04 -8.5813098E-05 -3.2265887E-05 6.7605206E-06 4 1.0336055E-03 -3.2510068E-04 -1.2226896E-04 2.5598076E-05 5 3.6548791E-03 -1.1535546E-03 -4.3406300E-04 9.0987392E-05 6 1.1966090E-02 -3.8028490E-03 -1.4319919E-03 2.9973158E-04 7 3.5759100E-02 -1.1554177E-02 -4.3601872E-03 9.1470793E-04 8 9.4970142E-02 -3.1908051E-02 -1.2096873E-02 2.5328434E-03 9 2.1106895E-01 -7.7447810E-02 -2.9690506E-02 6.2459390E-03 10 3.4616783E-01 -1.5344200E-01 -6.0265388E-02 1.2658303E-02 11 3.2496226E-01 -2.0280050E-01 -8.3587996E-02 1.7813029E-02 12 1.1247740E-01 -4.5256369E-02 -1.9702656E-02 3.9651450E-03 13 4.8378056E-03 4.0694350E-01 2.2499495E-01 -4.8983619E-02 14 1.7317628E-03 5.7327566E-01 4.7795333E-01 -1.1267974E-01 15 -8.1824918E-04 1.7552652E-01 9.3920531E-02 -1.6211875E-02 16 3.8483909E-04 5.7611093E-03 -6.2524698E-01 1.7267963E-01 17 -2.2977543E-04 2.7120764E-03 -5.6794793E-01 2.6200486E-01 18 1.0133814E-04 -5.3063723E-04 -8.0091560E-02 8.7057405E-02 19 -5.0122883E-05 3.0585046E-04 2.6694983E-03 -3.9690589E-01 20 2.5563628E-05 -1.5195222E-04 -1.0750608E-03 -5.9508943E-01 21 -7.8441215E-06 4.6422618E-05 2.7418011E-04 -1.8745650E-01 *** Small-Component *** 22 5.7761088E-05 -1.8001488E-05 -6.7631809E-06 1.4168395E-06 23 2.1578483E-04 -6.7255095E-05 -2.5266848E-05 5.2896837E-06 24 6.0524097E-04 -1.8869561E-04 -7.0897481E-05 1.4855986E-05 25 1.4777351E-03 -4.6108197E-04 -1.7324249E-04 3.6260347E-05 26 3.2631049E-03 -1.0206403E-03 -3.8363803E-04 8.0414660E-05 27 6.6453112E-03 -2.0920499E-03 -7.8688455E-04 1.6466772E-04 28 1.2489325E-02 -3.9978509E-03 -1.5069988E-03 3.1611939E-04 29 2.1217881E-02 -7.0654655E-03 -2.6758191E-03 5.6016906E-04 30 3.0719293E-02 -1.1179021E-02 -4.2815761E-03 9.0062034E-04 31 3.3409862E-02 -1.4697312E-02 -5.7676969E-03 1.2113196E-03 32 2.1145276E-02 -1.3109878E-02 -5.4004793E-03 1.1507947E-03 33 4.9787100E-03 -2.0094579E-03 -8.7657610E-04 1.7659122E-04 34 1.4707104E-04 1.2271033E-02 6.7774337E-03 -1.4752977E-03 35 3.6447531E-05 1.2021279E-02 1.0014283E-02 -2.3607547E-03 36 -1.1871509E-05 2.5404734E-03 1.3599169E-03 -2.3496301E-04 37 3.8026091E-06 5.6951549E-05 -6.1761587E-03 1.7055457E-03 38 -1.5199697E-06 1.7998557E-05 -3.7679313E-03 1.7380433E-03 39 4.3174246E-07 -2.2809659E-06 -3.4446048E-04 3.7438114E-04 40 -1.2997629E-07 8.0837869E-07 7.0714690E-06 -1.0503263E-03 41 4.1790165E-08 -2.5736172E-07 -1.8293090E-06 -1.0106741E-03 42 -8.2008829E-09 5.1790400E-08 3.0864074E-07 -2.1024742E-04 2P- 3P- -3.3534826E+01 -3.3654325E+00 ------------ ------------ *** Large-Component *** 1 2.0906990E-05 -7.7297790E-06 2 3.6219623E-05 -1.3381206E-05 3 1.1194711E-04 -4.1453454E-05 4 3.0207267E-04 -1.1159389E-04 5 1.0173137E-03 -3.7809742E-04 6 3.6191833E-03 -1.3430366E-03 7 1.3070062E-02 -4.9066090E-03 8 4.2736632E-02 -1.6213672E-02 9 1.2092105E-01 -4.7463740E-02 10 2.6495288E-01 -1.0807447E-01 11 3.8422803E-01 -1.6763018E-01 12 2.8657760E-01 -9.4954007E-02 13 7.2924578E-02 2.1977609E-01 14 3.4342903E-03 4.8845220E-01 15 1.0346582E-03 3.7460344E-01 16 1.2511134E-05 8.3416889E-02 *** Small-Component *** 17 3.4919378E-06 -1.2978100E-06 18 1.0624152E-05 -3.9089274E-06 19 3.5466888E-05 -1.3195211E-05 20 1.0919957E-04 -4.0280142E-05 21 3.2552396E-04 -1.2116496E-04 22 8.9547040E-04 -3.3222155E-04 23 2.2873911E-03 -8.5889051E-04 24 5.1386530E-03 -1.9495138E-03 25 9.9473454E-03 -3.9049864E-03 26 1.4924505E-02 -6.0893904E-03 27 1.4910257E-02 -6.5080928E-03 28 7.7221451E-03 -2.5620299E-03 29 1.3436683E-03 4.1041233E-03 30 2.9399645E-05 6.2302577E-03 31 5.0047413E-06 3.2086725E-03 32 -7.3069332E-06 4.6378258E-04 2P+ 3P+ -3.2882787E+01 -3.2785934E+00 ------------ ------------ *** Large-Component *** 1 2.5267839E-05 -9.3872633E-06 2 1.1472013E-04 -4.2281713E-05 3 6.2590953E-04 -2.3291015E-04 4 2.8168827E-03 -1.0444042E-03 5 1.1470415E-02 -4.3043301E-03 6 3.9737369E-02 -1.5062534E-02 7 1.1608323E-01 -4.5513772E-02 8 2.5993423E-01 -1.0589373E-01 9 3.8442078E-01 -1.6769540E-01 10 2.9375330E-01 -1.0142686E-01 11 7.7489123E-02 2.0916738E-01 12 3.8013618E-03 4.8529662E-01 13 1.1029972E-03 3.8336435E-01 14 8.2408780E-06 8.9789356E-02 *** Small-Component *** 15 2.8163131E-05 -1.0459263E-05 16 8.1589522E-05 -3.0025579E-05 17 2.7786984E-04 -1.0330425E-04 18 8.0216087E-04 -2.9706691E-04 19 2.1296950E-03 -7.9839546E-04 20 4.8989141E-03 -1.8551469E-03 21 9.6587083E-03 -3.7837782E-03 22 1.4727287E-02 -5.9953688E-03 23 1.4973095E-02 -6.5277657E-03 24 7.9518922E-03 -2.7452404E-03 25 1.4476182E-03 3.9034152E-03 26 4.8531531E-05 6.1885802E-03 27 9.4387048E-06 3.2833377E-03 28 4.9038158E-08 4.9850145E-04 3D- -6.8568699E-01 ------------ *** Large-Component *** 1 1.8810340E-04 2 7.1732561E-04 3 3.6613680E-03 4 1.5004567E-02 5 4.6884763E-02 6 1.2206629E-01 7 2.4025244E-01 8 3.2147767E-01 9 3.2127275E-01 10 2.2340825E-01 11 7.2315836E-02 *** Small-Component *** 12 3.6896878E-05 13 1.0263277E-04 14 3.5370727E-04 15 9.9944510E-04 16 2.1519904E-03 17 3.9006702E-03 18 5.3019091E-03 19 4.8487265E-03 20 3.2546211E-03 21 1.4672257E-03 22 2.9218974E-04 3D+ -6.7550935E-01 ------------ *** Large-Component *** 1 1.6026243E-04 2 6.8239875E-04 3 3.5140688E-03 4 1.4685965E-02 5 4.6208294E-02 6 1.2082919E-01 7 2.3851761E-01 8 3.2040030E-01 9 3.2204929E-01 10 2.2606873E-01 11 7.4716009E-02 *** Small-Component *** 12 3.4995242E-05 13 9.9460113E-05 14 3.4514980E-04 15 9.8308890E-04 16 2.1266601E-03 17 3.8656245E-03 18 5.2672906E-03 19 4.8341206E-03 20 3.2633216E-03 21 1.4849710E-03 22 3.0202582E-04 RADIAL MOMENTS Sym Orb S+ 1 1.62198E+03 2.80977E+01 5.40576E-02 3.93106E-03 3.60046E-04 3.98720E-05 2 1.59665E+02 6.13053E+00 2.43475E-01 7.00086E-02 2.29998E-02 8.55160E-03 3 2.33719E+01 1.91224E+00 7.39479E-01 6.30780E-01 6.03870E-01 6.44832E-01 4 1.14967E+00 4.25662E-01 3.01232E+00 1.06316E+01 4.32861E+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 7.41091E-01 8.83065E-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 7.84272E-01 7.25165E-01 7.68512E-01 9.27105E-01 D- 1 2.61464E+00 1.38131E+00 9.68643E-01 1.22807E+00 1.98806E+00 3.99656E+00 D+ 1 2.58106E+00 1.37264E+00 9.75249E-01 1.24565E+00 2.03236E+00 4.11759E+00