As [Ar]4s(2)3d(10)4p(3) 21s18/16p11/11d Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 33.0 Atomic Mass = 75.0 Nuclear Radius = 9.991606E-05 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 0.0 0.0 2 0.60000000 0.0 1.0 2.0 0.0 0.0 3 0.20000000 0.0 0.0 3.0 0.0 0.0 ENERGIES Total Energy = -2.259441034023383E+03 Mass Energy = -2.259412268620955E+03 Kinetic Energy = 4.570849696288958E+03 Potential Energy = -4.570878461691386E+03 VIRIAL -[+(CORR )]/ = 1.00000001081751 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 2.8673871657E+07 o 4.0815789424E+06 o 8.3929514529E+05 o 2.1106730043E+05 o o 6.1095133236E+04 o o 1.9734809802E+04 o o o 6.9575259807E+03 o o o 2.6424626949E+03 o o o 1.0676535110E+03 o o o o o 4.5427990321E+02 o o o o o 2.0194091884E+02 o o o o o 9.2816540661E+01 o o o o o 4.3702543199E+01 o o o o o 2.1101131435E+01 o o o o o 1.0267909073E+01 o o o o o 4.9143876453E+00 o o o o o 2.2964234925E+00 o o o o o 1.0389771061E+00 o o o o o 4.2263104382E-01 o o o o o 1.6879434289E-01 o o o 6.4148214231E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.8673871657E+07 1.0000000000E+00 1.0000000000E+00 2 4.0815789424E+06 1.0000000000E+00 1.0000000000E+00 3 8.3929514529E+05 1.0000000000E+00 1.0000000000E+00 4 2.1106730043E+05 1.0000000000E+00 1.0000000000E+00 5 6.1095133236E+04 1.0000000000E+00 1.0000000000E+00 6 1.9734809802E+04 1.0000000000E+00 1.0000000000E+00 7 6.9575259807E+03 1.0000000000E+00 1.0000000000E+00 8 2.6424626949E+03 1.0000000000E+00 1.0000000000E+00 9 1.0676535110E+03 1.0000000000E+00 1.0000000000E+00 10 4.5427990321E+02 1.0000000000E+00 1.0000000000E+00 11 2.0194091884E+02 1.0000000000E+00 1.0000000000E+00 12 9.2816540661E+01 1.0000000000E+00 1.0000000000E+00 13 4.3702543199E+01 1.0000000000E+00 1.0000000000E+00 14 2.1101131435E+01 1.0000000000E+00 1.0000000000E+00 15 1.0267909073E+01 1.0000000000E+00 1.0000000000E+00 16 4.9143876453E+00 1.0000000000E+00 1.0000000000E+00 17 2.2964234925E+00 1.0000000000E+00 1.0000000000E+00 18 1.0389771061E+00 1.0000000000E+00 1.0000000000E+00 19 4.2263104382E-01 1.0000000000E+00 1.0000000000E+00 20 1.6879434289E-01 1.0000000000E+00 1.0000000000E+00 21 6.4148214231E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.1106730043E+05 1.0000000000E+00 1.0000000000E+00 2 6.1095133236E+04 1.0000000000E+00 1.0000000000E+00 3 1.9734809802E+04 1.0000000000E+00 1.0000000000E+00 4 6.9575259807E+03 1.0000000000E+00 1.0000000000E+00 5 2.6424626949E+03 1.0000000000E+00 1.0000000000E+00 6 1.0676535110E+03 1.0000000000E+00 1.0000000000E+00 7 4.5427990321E+02 1.0000000000E+00 1.0000000000E+00 8 2.0194091884E+02 1.0000000000E+00 1.0000000000E+00 9 9.2816540661E+01 1.0000000000E+00 1.0000000000E+00 10 4.3702543199E+01 1.0000000000E+00 1.0000000000E+00 11 2.1101131435E+01 1.0000000000E+00 1.0000000000E+00 12 1.0267909073E+01 1.0000000000E+00 1.0000000000E+00 13 4.9143876453E+00 1.0000000000E+00 1.0000000000E+00 14 2.2964234925E+00 1.0000000000E+00 1.0000000000E+00 15 1.0389771061E+00 1.0000000000E+00 1.0000000000E+00 16 4.2263104382E-01 1.0000000000E+00 1.0000000000E+00 17 1.6879434289E-01 1.0000000000E+00 1.0000000000E+00 18 6.4148214231E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 1.9734809802E+04 1.0000000000E+00 1.0000000000E+00 2 6.9575259807E+03 1.0000000000E+00 1.0000000000E+00 3 2.6424626949E+03 1.0000000000E+00 1.0000000000E+00 4 1.0676535110E+03 1.0000000000E+00 1.0000000000E+00 5 4.5427990321E+02 1.0000000000E+00 1.0000000000E+00 6 2.0194091884E+02 1.0000000000E+00 1.0000000000E+00 7 9.2816540661E+01 1.0000000000E+00 1.0000000000E+00 8 4.3702543199E+01 1.0000000000E+00 1.0000000000E+00 9 2.1101131435E+01 1.0000000000E+00 1.0000000000E+00 10 1.0267909073E+01 1.0000000000E+00 1.0000000000E+00 11 4.9143876453E+00 1.0000000000E+00 1.0000000000E+00 12 2.2964234925E+00 1.0000000000E+00 1.0000000000E+00 13 1.0389771061E+00 1.0000000000E+00 1.0000000000E+00 14 4.2263104382E-01 1.0000000000E+00 1.0000000000E+00 15 1.6879434289E-01 1.0000000000E+00 1.0000000000E+00 16 6.4148214231E-02 1.0000000000E+00 1.0000000000E+00 D- 1 1.0676535110E+03 1.0000000000E+00 1.0000000000E+00 2 4.5427990321E+02 1.0000000000E+00 1.0000000000E+00 3 2.0194091884E+02 1.0000000000E+00 1.0000000000E+00 4 9.2816540661E+01 1.0000000000E+00 1.0000000000E+00 5 4.3702543199E+01 1.0000000000E+00 1.0000000000E+00 6 2.1101131435E+01 1.0000000000E+00 1.0000000000E+00 7 1.0267909073E+01 1.0000000000E+00 1.0000000000E+00 8 4.9143876453E+00 1.0000000000E+00 1.0000000000E+00 9 2.2964234925E+00 1.0000000000E+00 1.0000000000E+00 10 1.0389771061E+00 1.0000000000E+00 1.0000000000E+00 11 4.2263104382E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.0676535110E+03 1.0000000000E+00 1.0000000000E+00 2 4.5427990321E+02 1.0000000000E+00 1.0000000000E+00 3 2.0194091884E+02 1.0000000000E+00 1.0000000000E+00 4 9.2816540661E+01 1.0000000000E+00 1.0000000000E+00 5 4.3702543199E+01 1.0000000000E+00 1.0000000000E+00 6 2.1101131435E+01 1.0000000000E+00 1.0000000000E+00 7 1.0267909073E+01 1.0000000000E+00 1.0000000000E+00 8 4.9143876453E+00 1.0000000000E+00 1.0000000000E+00 9 2.2964234925E+00 1.0000000000E+00 1.0000000000E+00 10 1.0389771061E+00 1.0000000000E+00 1.0000000000E+00 11 4.2263104382E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.3921791E+02 -5.7814579E+01 -8.2926280E+00 -7.1265479E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.5288483E-05 -4.8970075E-06 -1.9141498E-06 -5.3152044E-07 2 6.0388394E-05 -1.9388811E-05 -7.5800339E-06 -2.1044263E-06 3 2.1425849E-04 -6.8991683E-05 -2.6987888E-05 -7.4958934E-06 4 7.3779483E-04 -2.3837314E-04 -9.3254398E-05 -2.5887426E-05 5 2.4773803E-03 -8.0332038E-04 -3.1456051E-04 -8.7402402E-05 6 7.9797096E-03 -2.6026770E-03 -1.0192621E-03 -2.8291573E-04 7 2.4105900E-02 -7.9564845E-03 -3.1231775E-03 -8.6834948E-04 8 6.6252048E-02 -2.2493901E-02 -8.8527726E-03 -2.4581325E-03 9 1.5805841E-01 -5.7195622E-02 -2.2726938E-02 -6.3329611E-03 10 2.9724715E-01 -1.2374261E-01 -5.0010281E-02 -1.3928371E-02 11 3.6283454E-01 -1.9911237E-01 -8.3928240E-02 -2.3628215E-02 12 2.0046032E-01 -1.4604064E-01 -6.5149058E-02 -1.8254353E-02 13 2.5406851E-02 2.2054554E-01 1.1742842E-01 3.3578968E-02 14 2.0755725E-03 5.9874502E-01 4.4570773E-01 1.3762632E-01 15 -9.9685645E-04 3.3431218E-01 3.3373467E-01 1.0332079E-01 16 6.2717284E-04 3.2182529E-02 -4.0128880E-01 -1.4469970E-01 17 -4.1272988E-04 4.0614810E-03 -7.2275948E-01 -3.7849782E-01 18 1.9431177E-04 -7.8694823E-04 -2.1345386E-01 -2.3889943E-01 19 -8.6294295E-05 4.6335388E-04 2.7087084E-03 4.7728139E-01 20 3.6008512E-05 -2.1116218E-04 -2.8912631E-03 6.7884028E-01 21 -9.4648785E-06 5.2679853E-05 6.1956629E-04 1.2102174E-01 *** Small-Component *** 22 5.0813207E-05 -1.6248283E-05 -6.3504851E-06 -1.7636925E-06 23 1.9075659E-04 -6.1006189E-05 -2.3835825E-05 -6.6156813E-06 24 5.2508165E-04 -1.6795140E-04 -6.5650435E-05 -1.8235819E-05 25 1.2915997E-03 -4.1342076E-04 -1.6153013E-04 -4.4825817E-05 26 2.8964433E-03 -9.2856966E-04 -3.6311160E-04 -1.0088484E-04 27 6.0351947E-03 -1.9439009E-03 -7.6003565E-04 -2.1089545E-04 28 1.1674736E-02 -3.8038661E-03 -1.4907915E-03 -4.1442234E-04 29 2.0662180E-02 -6.9268100E-03 -2.7217940E-03 -7.5555223E-04 30 3.2127340E-02 -1.1487451E-02 -4.5580733E-03 -1.2699040E-03 31 3.9967813E-02 -1.6455174E-02 -6.6416414E-03 -1.8493891E-03 32 3.2773752E-02 -1.7807848E-02 -7.4986903E-03 -2.1108207E-03 33 1.2320193E-02 -8.9152650E-03 -3.9763944E-03 -1.1141713E-03 34 1.0723837E-03 9.1846574E-03 4.8807034E-03 1.3951672E-03 35 6.1044625E-05 1.7389781E-02 1.2928397E-02 3.9914772E-03 36 -2.0594221E-05 6.7790170E-03 6.7616304E-03 2.0933890E-03 37 8.9923875E-06 4.5127965E-04 -5.6207593E-03 -2.0263301E-03 38 -4.0515118E-06 3.9033305E-05 -6.9225063E-03 -3.6245963E-03 39 1.2929695E-06 -5.1230740E-06 -1.3753091E-03 -1.5390008E-03 40 -3.7039906E-07 1.9259167E-06 1.1149525E-05 1.9608656E-03 41 9.9580343E-08 -5.5728254E-07 -7.5160344E-06 1.7625719E-03 42 -1.6798251E-08 8.6862148E-08 9.9414161E-07 1.9371277E-04 2P- 3P- 4P- -5.1425748E+01 -6.0810458E+00 -3.3587141E-01 ------------ ------------ ------------ *** Large-Component *** 1 6.3890135E-05 -2.5030371E-05 5.5426587E-06 2 8.3559558E-05 -3.2752351E-05 7.2390744E-06 3 2.9261614E-04 -1.1475153E-04 2.5454272E-05 4 7.5784495E-04 -2.9772315E-04 6.5718254E-05 5 2.5522435E-03 -1.0052193E-03 2.2340540E-04 6 8.6882983E-03 -3.4422988E-03 7.6035606E-04 7 2.9042842E-02 -1.1640394E-02 2.5917928E-03 8 8.6281413E-02 -3.5463840E-02 7.8694390E-03 9 2.0854761E-01 -8.9258806E-02 2.0032764E-02 10 3.5680800E-01 -1.6170569E-01 3.6265153E-02 11 3.4812294E-01 -1.5340120E-01 3.4796560E-02 12 1.3711344E-01 9.9505645E-02 -3.0531295E-02 13 1.3709712E-02 4.3990682E-01 -1.1789267E-01 14 1.5381017E-03 4.5953073E-01 -1.4750713E-01 15 -4.8469733E-05 1.4757779E-01 -1.1223646E-03 16 1.0981765E-04 5.1420490E-03 3.5233853E-01 17 -5.2352198E-05 1.5288602E-03 5.3359576E-01 18 1.2283877E-05 -1.4783947E-04 2.5668722E-01 *** Small-Component *** 19 1.2155899E-05 -4.7675366E-06 1.0616288E-06 20 3.0993408E-05 -1.2163537E-05 2.6722095E-06 21 9.6449794E-05 -3.7871810E-05 8.4409209E-06 22 2.7879516E-04 -1.0962366E-04 2.4139486E-05 23 7.7441927E-04 -3.0517548E-04 6.7912028E-05 24 2.0093947E-03 -7.9627771E-04 1.7580379E-04 25 4.7271267E-03 -1.8948584E-03 4.2199198E-04 26 9.7151009E-03 -3.9935454E-03 8.8610204E-04 27 1.6167176E-02 -6.9217786E-03 1.5536046E-03 28 1.9115444E-02 -8.6680433E-03 1.9440112E-03 29 1.2981313E-02 -5.7287067E-03 1.2997706E-03 30 3.5457215E-03 2.6050922E-03 -7.9853422E-04 31 2.2202442E-04 7.9585597E-03 -2.1324702E-03 32 4.0213387E-06 5.6831667E-03 -1.8240283E-03 33 -9.3007978E-06 1.2282381E-03 -9.7081464E-06 34 -4.9020804E-06 2.7717585E-05 1.8685286E-03 35 -2.1248192E-06 5.2968841E-06 1.7885077E-03 36 -2.1217164E-06 -1.2778572E-07 5.3032211E-04 2P+ 3P+ 4P+ -5.0067933E+01 -5.8850865E+00 -3.2542889E-01 ------------ ------------ ------------ *** Large-Component *** 1 8.5198969E-05 -3.3475592E-05 7.4112337E-06 2 3.2695029E-04 -1.2859486E-04 2.8181580E-05 3 1.6653904E-03 -6.5652007E-04 1.4545345E-04 4 6.9028321E-03 -2.7353327E-03 6.0123919E-04 5 2.5605610E-02 -1.0263089E-02 2.2751760E-03 6 8.0331320E-02 -3.2998182E-02 7.2894736E-03 7 2.0097497E-01 -8.5954469E-02 1.9198618E-02 8 3.5353113E-01 -1.6014949E-01 3.5761408E-02 9 3.5567631E-01 -1.5955200E-01 3.6072601E-02 10 1.4612306E-01 8.4786516E-02 -2.6436006E-02 11 1.5571109E-02 4.3024853E-01 -1.1447994E-01 12 1.6327883E-03 4.6856816E-01 -1.4876431E-01 13 -3.9714527E-05 1.5915312E-01 -1.1764774E-02 14 1.1400364E-04 6.3296270E-03 3.3920124E-01 15 -5.4619975E-05 1.6004919E-03 5.3424702E-01 16 1.2686556E-05 -1.3601302E-04 2.7439452E-01 *** Small-Component *** 17 7.9712352E-05 -3.1272576E-05 6.9275336E-06 18 2.0246053E-04 -7.9497739E-05 1.7410506E-05 19 6.5629504E-04 -2.5830609E-04 5.7231820E-05 20 1.7816431E-03 -7.0488730E-04 1.5489306E-04 21 4.3748165E-03 -1.7509394E-03 3.8811306E-04 22 9.2373214E-03 -3.7893477E-03 8.3694019E-04 23 1.5744075E-02 -6.7258065E-03 1.5020900E-03 24 1.9053363E-02 -8.6227480E-03 1.9252535E-03 25 1.3337281E-02 -5.9792305E-03 1.3517965E-03 26 3.8245092E-03 2.2131779E-03 -6.9010563E-04 27 2.8183119E-04 7.7809404E-03 -2.0701180E-03 28 2.0255343E-05 5.7935856E-03 -1.8391928E-03 29 -3.5752278E-07 1.3237397E-03 -9.7895796E-05 30 6.1640378E-07 3.3565896E-05 1.7990888E-03 31 -1.8804274E-07 5.3695876E-06 1.7907778E-03 32 2.7746156E-08 -2.8247925E-07 5.6700966E-04 3D- -2.0997009E+00 ------------ *** Large-Component *** 1 1.3384807E-04 2 5.0171885E-04 3 2.6689832E-03 4 1.1457901E-02 5 3.9681578E-02 6 1.0880871E-01 7 2.2833815E-01 8 3.3250911E-01 9 3.3336032E-01 10 2.0639485E-01 11 5.1823656E-02 *** Small-Component *** 12 3.3284921E-05 13 9.7355399E-05 14 3.5079559E-04 15 1.0489900E-03 16 2.5121444E-03 17 4.8085841E-03 18 7.0509502E-03 19 7.1101621E-03 20 4.8741797E-03 21 2.0301413E-03 22 3.2475987E-04 3D+ -2.0702502E+00 ------------ *** Large-Component *** 1 1.0116593E-04 2 4.5883813E-04 3 2.4928442E-03 4 1.1064863E-02 5 3.8814377E-02 6 1.0730110E-01 7 2.2625031E-01 8 3.3127105E-01 9 3.3459888E-01 10 2.0958436E-01 11 5.3648985E-02 *** Small-Component *** 12 3.0590153E-05 13 9.2644308E-05 14 3.3792781E-04 15 1.0232109E-03 16 2.4698018E-03 17 4.7522592E-03 18 6.9954687E-03 19 7.0882748E-03 20 4.8946753E-03 21 2.0623415E-03 22 3.3670034E-04 RADIAL MOMENTS Sym Orb S+ 1 2.32052E+03 3.34733E+01 4.54765E-02 2.78415E-03 2.14711E-04 2.00157E-05 2 2.38743E+02 7.44591E+00 2.01784E-01 4.80897E-02 1.30821E-02 4.02347E-03 3 3.75897E+01 2.39505E+00 5.95581E-01 4.08162E-01 3.12517E-01 2.65558E-01 4 3.12260E+00 6.52413E-01 1.99270E+00 4.57974E+00 1.19530E+01 3.52704E+01 P- 1 7.70440E+01 7.37523E+00 1.74642E-01 3.74496E-02 9.56102E-03 2.84418E-03 2 1.17272E+01 2.26461E+00 6.09254E-01 4.35467E-01 3.53856E-01 3.24554E-01 3 7.38248E-01 5.12534E-01 2.52356E+00 7.49342E+00 2.57583E+01 1.01437E+02 P+ 1 7.01354E+01 7.16417E+00 1.78279E-01 3.88991E-02 1.00893E-02 3.04670E-03 2 1.07132E+01 2.21645E+00 6.19110E-01 4.49529E-01 3.71098E-01 3.45839E-01 3 6.79205E-01 5.02768E-01 2.56821E+00 7.75907E+00 2.71207E+01 1.08479E+02 D- 1 4.87903E+00 1.92108E+00 6.67394E-01 5.57162E-01 5.69379E-01 6.98416E-01 D+ 1 4.80303E+00 1.90744E+00 6.71953E-01 5.64809E-01 5.81181E-01 7.17806E-01