V [Ar]4s(2)3d(3) 21s16/14p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 23.0 Atomic Mass = 51.0 Parameter Alpha = 3.118193E+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 0.03333333 0.0 0.0 0.0 3.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 ENERGIES Total Energy = -9.481882598432379E+02 Mass Energy = -9.481838051945681E+02 Kinetic Energy = 1.907290043907910E+03 Potential Energy = -1.907294498556580E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 9.5740558157E+06 o 1.1725771943E+06 o 2.2782118931E+05 o o 5.6944703227E+04 o o 1.6822191246E+04 o o o 5.6029690780E+03 o o o 2.0457666548E+03 o o o 8.0303222765E+02 o o o 3.3409921427E+02 o o o o o 1.4575361121E+02 o o o o o 6.6107134551E+01 o o o o o 3.0547024464E+01 o o o o o 1.4351310041E+01 o o o o o 6.8831181708E+00 o o o o o 3.2453327485E+00 o o o o o 1.5108583563E+00 o o o o o 6.8249016352E-01 o o o o o 2.8618629559E-01 o o o o o 1.0903084643E-01 o o o 4.5567714648E-02 o 2.0373552434E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 9.5740558157E+06 1.0000000000E+00 1.0000000000E+00 2 1.1725771943E+06 1.0000000000E+00 1.0000000000E+00 3 2.2782118931E+05 1.0000000000E+00 1.0000000000E+00 4 5.6944703227E+04 1.0000000000E+00 1.0000000000E+00 5 1.6822191246E+04 1.0000000000E+00 1.0000000000E+00 6 5.6029690780E+03 1.0000000000E+00 1.0000000000E+00 7 2.0457666548E+03 1.0000000000E+00 1.0000000000E+00 8 8.0303222765E+02 1.0000000000E+00 1.0000000000E+00 9 3.3409921427E+02 1.0000000000E+00 1.0000000000E+00 10 1.4575361121E+02 1.0000000000E+00 1.0000000000E+00 11 6.6107134551E+01 1.0000000000E+00 1.0000000000E+00 12 3.0547024464E+01 1.0000000000E+00 1.0000000000E+00 13 1.4351310041E+01 1.0000000000E+00 1.0000000000E+00 14 6.8831181708E+00 1.0000000000E+00 1.0000000000E+00 15 3.2453327485E+00 1.0000000000E+00 1.0000000000E+00 16 1.5108583563E+00 1.0000000000E+00 1.0000000000E+00 17 6.8249016352E-01 1.0000000000E+00 1.0000000000E+00 18 2.8618629559E-01 1.0000000000E+00 1.0000000000E+00 19 1.0903084643E-01 1.0000000000E+00 1.0000000000E+00 20 4.5567714648E-02 1.0000000000E+00 1.0000000000E+00 21 2.0373552434E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.2782118931E+05 1.0000000000E+00 1.0000000000E+00 2 5.6944703227E+04 1.0000000000E+00 1.0000000000E+00 3 1.6822191246E+04 1.0000000000E+00 1.0000000000E+00 4 5.6029690780E+03 1.0000000000E+00 1.0000000000E+00 5 2.0457666548E+03 1.0000000000E+00 1.0000000000E+00 6 8.0303222765E+02 1.0000000000E+00 1.0000000000E+00 7 3.3409921427E+02 1.0000000000E+00 1.0000000000E+00 8 1.4575361121E+02 1.0000000000E+00 1.0000000000E+00 9 6.6107134551E+01 1.0000000000E+00 1.0000000000E+00 10 3.0547024464E+01 1.0000000000E+00 1.0000000000E+00 11 1.4351310041E+01 1.0000000000E+00 1.0000000000E+00 12 6.8831181708E+00 1.0000000000E+00 1.0000000000E+00 13 3.2453327485E+00 1.0000000000E+00 1.0000000000E+00 14 1.5108583563E+00 1.0000000000E+00 1.0000000000E+00 15 6.8249016352E-01 1.0000000000E+00 1.0000000000E+00 16 2.8618629559E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 1.6822191246E+04 1.0000000000E+00 1.0000000000E+00 2 5.6029690780E+03 1.0000000000E+00 1.0000000000E+00 3 2.0457666548E+03 1.0000000000E+00 1.0000000000E+00 4 8.0303222765E+02 1.0000000000E+00 1.0000000000E+00 5 3.3409921427E+02 1.0000000000E+00 1.0000000000E+00 6 1.4575361121E+02 1.0000000000E+00 1.0000000000E+00 7 6.6107134551E+01 1.0000000000E+00 1.0000000000E+00 8 3.0547024464E+01 1.0000000000E+00 1.0000000000E+00 9 1.4351310041E+01 1.0000000000E+00 1.0000000000E+00 10 6.8831181708E+00 1.0000000000E+00 1.0000000000E+00 11 3.2453327485E+00 1.0000000000E+00 1.0000000000E+00 12 1.5108583563E+00 1.0000000000E+00 1.0000000000E+00 13 6.8249016352E-01 1.0000000000E+00 1.0000000000E+00 14 2.8618629559E-01 1.0000000000E+00 1.0000000000E+00 D- 1 3.3409921427E+02 1.0000000000E+00 1.0000000000E+00 2 1.4575361121E+02 1.0000000000E+00 1.0000000000E+00 3 6.6107134551E+01 1.0000000000E+00 1.0000000000E+00 4 3.0547024464E+01 1.0000000000E+00 1.0000000000E+00 5 1.4351310041E+01 1.0000000000E+00 1.0000000000E+00 6 6.8831181708E+00 1.0000000000E+00 1.0000000000E+00 7 3.2453327485E+00 1.0000000000E+00 1.0000000000E+00 8 1.5108583563E+00 1.0000000000E+00 1.0000000000E+00 9 6.8249016352E-01 1.0000000000E+00 1.0000000000E+00 10 2.8618629559E-01 1.0000000000E+00 1.0000000000E+00 11 1.0903084643E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 3.3409921427E+02 1.0000000000E+00 1.0000000000E+00 2 1.4575361121E+02 1.0000000000E+00 1.0000000000E+00 3 6.6107134551E+01 1.0000000000E+00 1.0000000000E+00 4 3.0547024464E+01 1.0000000000E+00 1.0000000000E+00 5 1.4351310041E+01 1.0000000000E+00 1.0000000000E+00 6 6.8831181708E+00 1.0000000000E+00 1.0000000000E+00 7 3.2453327485E+00 1.0000000000E+00 1.0000000000E+00 8 1.5108583563E+00 1.0000000000E+00 1.0000000000E+00 9 6.8249016352E-01 1.0000000000E+00 1.0000000000E+00 10 2.8618629559E-01 1.0000000000E+00 1.0000000000E+00 11 1.0903084643E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.0297014E+02 -2.4184332E+01 -3.2408444E+00 -2.3452457E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.1873323E-05 -3.5821059E-06 -1.2983192E-06 2.9858354E-07 2 5.9877727E-05 -1.8098597E-05 -6.5605137E-06 1.5080872E-06 3 2.6400942E-04 -7.9936999E-05 -2.8986727E-05 6.6691937E-06 4 1.0587028E-03 -3.2113949E-04 -1.1644469E-04 2.6756585E-05 5 3.8693956E-03 -1.1772094E-03 -4.2715244E-04 9.8334515E-05 6 1.2858381E-02 -3.9399139E-03 -1.4300797E-03 3.2846972E-04 7 3.8533004E-02 -1.2015331E-02 -4.3724913E-03 1.0075769E-03 8 1.0157145E-01 -3.3019360E-02 -1.2064282E-02 2.7712206E-03 9 2.2158783E-01 -7.9036803E-02 -2.9216755E-02 6.7535507E-03 10 3.5179515E-01 -1.5312488E-01 -5.7903420E-02 1.3332174E-02 11 3.1304904E-01 -1.9447470E-01 -7.7209605E-02 1.8111475E-02 12 9.9930677E-02 -3.0935226E-02 -1.2646778E-02 2.5866928E-03 13 3.9949352E-03 4.0496654E-01 2.0846565E-01 -4.9324272E-02 14 1.5682456E-03 5.6918465E-01 4.5630674E-01 -1.1878283E-01 15 -6.6386779E-04 1.7390248E-01 1.1955158E-01 -2.3758944E-02 16 2.9445823E-04 3.8570193E-03 -6.1285352E-01 1.8117185E-01 17 -1.9020471E-04 3.2229161E-03 -5.8750519E-01 3.0751351E-01 18 8.1953786E-05 -7.9883515E-04 -7.8999793E-02 8.7837318E-02 19 -4.1752119E-05 4.3754067E-04 3.2796325E-03 -5.0901099E-01 20 2.1789640E-05 -2.2525617E-04 -1.2222175E-03 -5.8149504E-01 21 -6.7621655E-06 6.9736314E-05 3.1325092E-04 -1.0130046E-01 *** Small-Component *** 22 5.1992022E-05 -1.5658686E-05 -5.6745837E-06 1.3052848E-06 23 1.9131624E-04 -5.7625133E-05 -2.0879252E-05 4.7982704E-06 24 5.3345413E-04 -1.6071829E-04 -5.8249363E-05 1.3403431E-05 25 1.2920877E-03 -3.8962571E-04 -1.4118023E-04 3.2432971E-05 26 2.8339951E-03 -8.5674070E-04 -3.1065567E-04 7.1516626E-05 27 5.7339579E-03 -1.7456481E-03 -6.3315689E-04 1.4540380E-04 28 1.0694359E-02 -3.3138507E-03 -1.2051163E-03 2.7769027E-04 29 1.7956127E-02 -5.8029193E-03 -2.1188231E-03 4.8664748E-04 30 2.5499234E-02 -9.0458445E-03 -3.3419700E-03 7.7246678E-04 31 2.6872383E-02 -1.1638492E-02 -4.3987978E-03 1.0127390E-03 32 1.6145287E-02 -9.9867790E-03 -3.9636109E-03 9.2972960E-04 33 3.5068086E-03 -1.0905171E-03 -4.4675129E-04 9.1552882E-05 34 9.6113768E-05 9.6914459E-03 4.9856879E-03 -1.1795302E-03 35 2.6048996E-05 9.4407592E-03 7.5646131E-03 -1.9690873E-03 36 -7.5597486E-06 1.9810072E-03 1.3619142E-03 -2.7076302E-04 37 2.2785492E-06 2.9963284E-05 -4.7606232E-03 1.4072469E-03 38 -9.8662004E-07 1.6837075E-05 -3.0674618E-03 1.6054779E-03 39 2.7316936E-07 -2.7033071E-06 -2.6711102E-04 2.9697374E-04 40 -8.4866425E-08 9.1394152E-07 6.8482635E-06 -1.0621784E-03 41 2.8076302E-08 -3.0423912E-07 -1.6510361E-06 -7.8446134E-04 42 -5.6291022E-09 6.3000819E-08 2.8329602E-07 -9.1378463E-05 2P- 3P- -2.0262898E+01 -2.0599652E+00 ------------ ------------ *** Large-Component *** 1 1.4396646E-05 -5.0365244E-06 2 2.5442091E-05 -8.8893146E-06 3 8.3606436E-05 -2.9306836E-05 4 2.5069958E-04 -8.7550906E-05 5 9.3224461E-04 -3.2783392E-04 6 3.5336976E-03 -1.2394528E-03 7 1.3064331E-02 -4.6356999E-03 8 4.2687543E-02 -1.5289789E-02 9 1.1969336E-01 -4.4286863E-02 10 2.6001780E-01 -9.9466250E-02 11 3.7992239E-01 -1.5535648E-01 12 2.9514638E-01 -1.0356919E-01 13 7.8791656E-02 1.8642018E-01 14 2.8281800E-03 4.7960601E-01 15 1.0251877E-03 4.0297063E-01 16 -1.1818897E-04 9.4132402E-02 *** Small-Component *** 17 2.3892215E-06 -8.4109840E-07 18 7.7964397E-06 -2.7102169E-06 19 2.7385116E-05 -9.6415456E-06 20 8.7005148E-05 -3.0336221E-05 21 2.6386548E-04 -9.2883520E-05 22 7.2937044E-04 -2.5576973E-04 23 1.8540134E-03 -6.5795005E-04 24 4.1142025E-03 -1.4735979E-03 25 7.8617194E-03 -2.9090833E-03 26 1.1670217E-02 -4.4650617E-03 27 1.1713511E-02 -4.7911603E-03 28 6.3019507E-03 -2.2132140E-03 29 1.1492575E-03 2.7407216E-03 30 2.1350815E-05 4.8103716E-03 31 5.0027095E-06 2.7163548E-03 32 -4.1211452E-06 4.1122060E-04 2P+ 3P+ -1.9996544E+01 -2.0271611E+00 ------------ ------------ *** Large-Component *** 1 2.7047363E-05 -9.5083122E-06 2 1.2355798E-04 -4.3078058E-05 3 6.7301653E-04 -2.3694023E-04 4 2.9979064E-03 -1.0513164E-03 5 1.2008313E-02 -4.2613401E-03 6 4.0713326E-02 -1.4580672E-02 7 1.1652296E-01 -4.3098673E-02 8 2.5669627E-01 -9.8158846E-02 9 3.7985832E-01 -1.5532319E-01 10 2.9986473E-01 -1.0738013E-01 11 8.2029863E-02 1.7958349E-01 12 3.0823961E-03 4.7687353E-01 13 1.0722163E-03 4.0848822E-01 14 -1.2642209E-04 9.8599225E-02 *** Small-Component *** 15 2.4986106E-05 -8.7818521E-06 16 7.0757824E-05 -2.4646171E-05 17 2.3862876E-04 -8.3964350E-05 18 6.7845042E-04 -2.3775373E-04 19 1.7700376E-03 -6.2775832E-04 20 3.9870756E-03 -1.4270659E-03 21 7.7098407E-03 -2.8502202E-03 22 1.1564693E-02 -4.4203604E-03 23 1.1739335E-02 -4.7984093E-03 24 6.4207088E-03 -2.2988514E-03 25 1.2061938E-03 2.6388604E-03 26 3.0935143E-05 4.7822232E-03 27 7.2240885E-06 2.7533499E-03 28 -5.5049372E-07 4.3036622E-04 3D- -4.5250279E-01 ------------ *** Large-Component *** 1 1.4856103E-04 2 5.7599853E-04 3 2.8700706E-03 4 1.1767988E-02 5 3.5958819E-02 6 9.6407944E-02 7 2.0725797E-01 8 3.0511575E-01 9 3.4428308E-01 10 2.6553253E-01 11 9.2197677E-02 *** Small-Component *** 12 2.4056220E-05 13 6.5973145E-05 14 2.2194670E-04 15 6.2477983E-04 16 1.3115547E-03 17 2.4389884E-03 18 3.6022913E-03 19 3.6195679E-03 20 2.7452645E-03 21 1.3711628E-03 22 2.9382657E-04 3D+ -4.5033831E-01 ------------ *** Large-Component *** 1 1.3397871E-04 2 5.5884405E-04 3 2.7973687E-03 4 1.1618099E-02 5 3.5658635E-02 6 9.5847006E-02 7 2.0635616E-01 8 3.0443060E-01 9 3.4456022E-01 10 2.6680698E-01 11 9.3325488E-02 *** Small-Component *** 12 2.3273269E-05 13 6.4730202E-05 14 2.1867637E-04 15 6.1878073E-04 16 1.3028537E-03 17 2.4265684E-03 18 3.5881454E-03 19 3.6121353E-03 20 2.7478433E-03 21 1.3778679E-03 22 2.9748290E-04 RADIAL MOMENTS Sym Orb S+ 1 1.06587E+03 2.28470E+01 6.63865E-02 5.92728E-03 6.66734E-04 9.07271E-05 2 9.88125E+01 4.84731E+00 3.05824E-01 1.10518E-01 4.57084E-02 2.14276E-02 3 1.35402E+01 1.47498E+00 9.47405E-01 1.03327E+00 1.26327E+00 1.72030E+00 4 7.97265E-01 3.56229E-01 3.57876E+00 1.48414E+01 7.02290E+01 3.76120E+02 P- 1 3.16299E+01 4.75552E+00 2.71170E-01 9.05287E-02 3.60632E-02 1.67626E-02 2 4.03834E+00 1.34196E+00 1.01565E+00 1.21290E+00 1.65746E+00 2.57343E+00 P+ 1 3.02869E+01 4.69119E+00 2.73852E-01 9.21934E-02 3.70096E-02 1.73290E-02 2 3.87771E+00 1.32872E+00 1.02360E+00 1.23189E+00 1.69659E+00 2.65495E+00 D- 1 1.32817E+00 9.82170E-01 1.35817E+00 2.39072E+00 5.29809E+00 1.43566E+01 D+ 1 1.31913E+00 9.79026E-01 1.36249E+00 2.40594E+00 5.34829E+00 1.45346E+01