La [Xe]6s(2)5d(1) 26s23/20p18/18d Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 57.0 Atomic Mass = 139.0 Nuclear Radius = 1.195554E-04 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 6 4 4 2 2 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 0.0 0.0 1.0 0.0 2 0.60000000 0.0 0.0 0.0 0.0 1.0 ENERGIES Total Energy = -8.493643136729362E+03 Mass Energy = -8.492953784993092E+03 Kinetic Energy = 1.758183009990565E+04 Potential Energy = -1.758251945164192E+04 VIRIAL -[+(CORR )]/ = 1.00000002694800 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 4.7412486465E+07 o 1.0181964924E+07 o o 2.7809487200E+06 o o 8.4292876085E+05 o o 2.7915109721E+05 o o o 9.9044146387E+04 o o o 3.7393663428E+04 o o o 1.4917778617E+04 o o o o o 6.2520868741E+03 o o o o o 2.7372805346E+03 o o o o o 1.2464046708E+03 o o o o o 5.8829009683E+02 o o o o o 2.8627472705E+02 o o o o o 1.4330579721E+02 o o o o o 7.3696511873E+01 o o o o o 3.8355996477E+01 o o o o o 2.0200338956E+01 o o o o o 1.0808518618E+01 o o o o o 5.6618311352E+00 o o o o o 2.9162721758E+00 o o o o o 1.4787058733E+00 o o o o o 7.0820769938E-01 o o o o o 3.2716482299E-01 o o o o o 1.3691590354E-01 o o o o o 5.2547153726E-02 o o o 2.1500390555E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 4.7412486465E+07 1.0000000000E+00 1.0000000000E+00 2 1.0181964924E+07 1.0000000000E+00 1.0000000000E+00 3 2.7809487200E+06 1.0000000000E+00 1.0000000000E+00 4 8.4292876085E+05 1.0000000000E+00 1.0000000000E+00 5 2.7915109721E+05 1.0000000000E+00 1.0000000000E+00 6 9.9044146387E+04 1.0000000000E+00 1.0000000000E+00 7 3.7393663428E+04 1.0000000000E+00 1.0000000000E+00 8 1.4917778617E+04 1.0000000000E+00 1.0000000000E+00 9 6.2520868741E+03 1.0000000000E+00 1.0000000000E+00 10 2.7372805346E+03 1.0000000000E+00 1.0000000000E+00 11 1.2464046708E+03 1.0000000000E+00 1.0000000000E+00 12 5.8829009683E+02 1.0000000000E+00 1.0000000000E+00 13 2.8627472705E+02 1.0000000000E+00 1.0000000000E+00 14 1.4330579721E+02 1.0000000000E+00 1.0000000000E+00 15 7.3696511873E+01 1.0000000000E+00 1.0000000000E+00 16 3.8355996477E+01 1.0000000000E+00 1.0000000000E+00 17 2.0200338956E+01 1.0000000000E+00 1.0000000000E+00 18 1.0808518618E+01 1.0000000000E+00 1.0000000000E+00 19 5.6618311352E+00 1.0000000000E+00 1.0000000000E+00 20 2.9162721758E+00 1.0000000000E+00 1.0000000000E+00 21 1.4787058733E+00 1.0000000000E+00 1.0000000000E+00 22 7.0820769938E-01 1.0000000000E+00 1.0000000000E+00 23 3.2716482299E-01 1.0000000000E+00 1.0000000000E+00 24 1.3691590354E-01 1.0000000000E+00 1.0000000000E+00 25 5.2547153726E-02 1.0000000000E+00 1.0000000000E+00 26 2.1500390555E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.0181964924E+07 1.0000000000E+00 1.0000000000E+00 2 2.7809487200E+06 1.0000000000E+00 1.0000000000E+00 3 8.4292876085E+05 1.0000000000E+00 1.0000000000E+00 4 2.7915109721E+05 1.0000000000E+00 1.0000000000E+00 5 9.9044146387E+04 1.0000000000E+00 1.0000000000E+00 6 3.7393663428E+04 1.0000000000E+00 1.0000000000E+00 7 1.4917778617E+04 1.0000000000E+00 1.0000000000E+00 8 6.2520868741E+03 1.0000000000E+00 1.0000000000E+00 9 2.7372805346E+03 1.0000000000E+00 1.0000000000E+00 10 1.2464046708E+03 1.0000000000E+00 1.0000000000E+00 11 5.8829009683E+02 1.0000000000E+00 1.0000000000E+00 12 2.8627472705E+02 1.0000000000E+00 1.0000000000E+00 13 1.4330579721E+02 1.0000000000E+00 1.0000000000E+00 14 7.3696511873E+01 1.0000000000E+00 1.0000000000E+00 15 3.8355996477E+01 1.0000000000E+00 1.0000000000E+00 16 2.0200338956E+01 1.0000000000E+00 1.0000000000E+00 17 1.0808518618E+01 1.0000000000E+00 1.0000000000E+00 18 5.6618311352E+00 1.0000000000E+00 1.0000000000E+00 19 2.9162721758E+00 1.0000000000E+00 1.0000000000E+00 20 1.4787058733E+00 1.0000000000E+00 1.0000000000E+00 21 7.0820769938E-01 1.0000000000E+00 1.0000000000E+00 22 3.2716482299E-01 1.0000000000E+00 1.0000000000E+00 23 1.3691590354E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.7915109721E+05 1.0000000000E+00 1.0000000000E+00 2 9.9044146387E+04 1.0000000000E+00 1.0000000000E+00 3 3.7393663428E+04 1.0000000000E+00 1.0000000000E+00 4 1.4917778617E+04 1.0000000000E+00 1.0000000000E+00 5 6.2520868741E+03 1.0000000000E+00 1.0000000000E+00 6 2.7372805346E+03 1.0000000000E+00 1.0000000000E+00 7 1.2464046708E+03 1.0000000000E+00 1.0000000000E+00 8 5.8829009683E+02 1.0000000000E+00 1.0000000000E+00 9 2.8627472705E+02 1.0000000000E+00 1.0000000000E+00 10 1.4330579721E+02 1.0000000000E+00 1.0000000000E+00 11 7.3696511873E+01 1.0000000000E+00 1.0000000000E+00 12 3.8355996477E+01 1.0000000000E+00 1.0000000000E+00 13 2.0200338956E+01 1.0000000000E+00 1.0000000000E+00 14 1.0808518618E+01 1.0000000000E+00 1.0000000000E+00 15 5.6618311352E+00 1.0000000000E+00 1.0000000000E+00 16 2.9162721758E+00 1.0000000000E+00 1.0000000000E+00 17 1.4787058733E+00 1.0000000000E+00 1.0000000000E+00 18 7.0820769938E-01 1.0000000000E+00 1.0000000000E+00 19 3.2716482299E-01 1.0000000000E+00 1.0000000000E+00 20 1.3691590354E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.4917778617E+04 1.0000000000E+00 1.0000000000E+00 2 6.2520868741E+03 1.0000000000E+00 1.0000000000E+00 3 2.7372805346E+03 1.0000000000E+00 1.0000000000E+00 4 1.2464046708E+03 1.0000000000E+00 1.0000000000E+00 5 5.8829009683E+02 1.0000000000E+00 1.0000000000E+00 6 2.8627472705E+02 1.0000000000E+00 1.0000000000E+00 7 1.4330579721E+02 1.0000000000E+00 1.0000000000E+00 8 7.3696511873E+01 1.0000000000E+00 1.0000000000E+00 9 3.8355996477E+01 1.0000000000E+00 1.0000000000E+00 10 2.0200338956E+01 1.0000000000E+00 1.0000000000E+00 11 1.0808518618E+01 1.0000000000E+00 1.0000000000E+00 12 5.6618311352E+00 1.0000000000E+00 1.0000000000E+00 13 2.9162721758E+00 1.0000000000E+00 1.0000000000E+00 14 1.4787058733E+00 1.0000000000E+00 1.0000000000E+00 15 7.0820769938E-01 1.0000000000E+00 1.0000000000E+00 16 3.2716482299E-01 1.0000000000E+00 1.0000000000E+00 17 1.3691590354E-01 1.0000000000E+00 1.0000000000E+00 18 5.2547153726E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 1.4917778617E+04 1.0000000000E+00 1.0000000000E+00 2 6.2520868741E+03 1.0000000000E+00 1.0000000000E+00 3 2.7372805346E+03 1.0000000000E+00 1.0000000000E+00 4 1.2464046708E+03 1.0000000000E+00 1.0000000000E+00 5 5.8829009683E+02 1.0000000000E+00 1.0000000000E+00 6 2.8627472705E+02 1.0000000000E+00 1.0000000000E+00 7 1.4330579721E+02 1.0000000000E+00 1.0000000000E+00 8 7.3696511873E+01 1.0000000000E+00 1.0000000000E+00 9 3.8355996477E+01 1.0000000000E+00 1.0000000000E+00 10 2.0200338956E+01 1.0000000000E+00 1.0000000000E+00 11 1.0808518618E+01 1.0000000000E+00 1.0000000000E+00 12 5.6618311352E+00 1.0000000000E+00 1.0000000000E+00 13 2.9162721758E+00 1.0000000000E+00 1.0000000000E+00 14 1.4787058733E+00 1.0000000000E+00 1.0000000000E+00 15 7.0820769938E-01 1.0000000000E+00 1.0000000000E+00 16 3.2716482299E-01 1.0000000000E+00 1.0000000000E+00 17 1.3691590354E-01 1.0000000000E+00 1.0000000000E+00 18 5.2547153726E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.4388970E+03 -2.3297766E+02 -5.1526490E+01 -1.1132542E+01 -1.8204492E+00 -1.7955763E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 6.5782291E-05 -2.3231045E-05 1.0555121E-05 -4.9585718E-06 -2.0134860E-06 5.8352330E-07 2 1.7834324E-04 -6.3183154E-05 2.8719043E-05 -1.3492019E-05 -5.4781426E-06 1.5872653E-06 3 4.5933087E-04 -1.6339802E-04 7.4323201E-05 -3.4924938E-05 -1.4183164E-05 4.1108703E-06 4 1.1202071E-03 -4.0091002E-04 1.8249216E-04 -8.5757600E-05 -3.4820195E-05 1.0087688E-05 5 2.7427565E-03 -9.8900540E-04 4.5078443E-04 -2.1193219E-04 -8.6082927E-05 2.4955654E-05 6 6.7263483E-03 -2.4477241E-03 1.1168237E-03 -5.2505818E-04 -2.1318835E-04 6.1747581E-05 7 1.6429517E-02 -6.0508478E-03 2.7668913E-03 -1.3018596E-03 -5.2895454E-04 1.5339895E-04 8 3.9186051E-02 -1.4701608E-02 6.7378935E-03 -3.1704795E-03 -1.2873378E-03 3.7272340E-04 9 8.8329800E-02 -3.4309495E-02 1.5820444E-02 -7.4584297E-03 -3.0323841E-03 8.7991685E-04 10 1.7800006E-01 -7.4068957E-02 3.4492897E-02 -1.6284412E-02 -6.6149654E-03 1.9140455E-03 11 2.9008352E-01 -1.3843613E-01 6.6020962E-02 -3.1368822E-02 -1.2782428E-02 3.7147408E-03 12 3.1873312E-01 -1.9214481E-01 9.5244040E-02 -4.5555943E-02 -1.8535750E-02 5.3495689E-03 13 1.7265739E-01 -1.0781353E-01 5.5949841E-02 -2.7292826E-02 -1.1273609E-02 3.3376159E-03 14 2.6115075E-02 2.4248099E-01 -1.6892957E-01 8.7678384E-02 3.6655118E-02 -1.0826858E-02 15 1.6860727E-03 5.5331574E-01 -5.0405543E-01 2.7623367E-01 1.1542933E-01 -3.3229883E-02 16 -8.4999601E-04 3.3621790E-01 -3.9119193E-01 2.3739132E-01 1.0411829E-01 -3.1364033E-02 17 6.5279052E-04 4.6842223E-02 4.3093522E-01 -3.3888621E-01 -1.5892174E-01 4.8878788E-02 18 -5.3956887E-04 3.3547535E-03 7.6448517E-01 -9.2493571E-01 -4.5942540E-01 1.3390748E-01 19 3.4441428E-04 -1.2921102E-03 2.1107928E-01 -8.9575182E-02 -3.3857605E-02 1.6446058E-02 20 -2.0188421E-04 5.5977418E-04 1.0184166E-02 9.5536135E-01 7.2329568E-01 -2.4482665E-01 21 1.1360512E-04 -4.2693801E-04 8.7505713E-04 4.7019023E-01 6.3240819E-01 -2.0432523E-01 22 -5.6353966E-05 2.1262892E-04 1.3241317E-05 1.5435384E-02 -6.2323827E-01 2.3479617E-01 23 2.5647158E-05 -9.0936961E-05 -1.7352551E-04 5.4596153E-03 -8.1197527E-01 5.2690676E-01 24 -1.0564955E-05 3.9199567E-05 4.8154348E-05 -1.7250645E-03 -9.3309890E-02 7.4623581E-02 25 4.1477854E-06 -1.5326828E-05 -2.2565306E-05 7.3160665E-04 2.7458216E-03 -7.7475407E-01 26 -1.2034825E-06 4.4517569E-06 6.7083745E-06 -2.1444107E-04 -4.7182812E-04 -4.5468166E-01 *** Small-Component *** 27 1.1583043E-04 -4.0813534E-05 1.8539429E-05 -8.7096634E-06 -3.5371200E-06 1.0253936E-06 28 4.0063449E-04 -1.4117820E-04 6.4113714E-05 -3.0112142E-05 -1.2224225E-05 3.5408671E-06 29 9.3039236E-04 -3.2800578E-04 1.4901410E-04 -7.0009778E-05 -2.8433876E-05 8.2439221E-06 30 2.0291894E-03 -7.1582856E-04 3.2511626E-04 -1.5269339E-04 -6.1982235E-05 1.7950670E-05 31 4.1164325E-03 -1.4544389E-03 6.6101657E-04 -3.1059923E-04 -1.2615970E-04 3.6584248E-05 32 7.9622646E-03 -2.8220489E-03 1.2825693E-03 -6.0242533E-04 -2.4452546E-04 7.0803273E-05 33 1.4585933E-02 -5.2071187E-03 2.3705291E-03 -1.1143488E-03 -4.5271601E-04 1.3131356E-04 34 2.5211830E-02 -9.1401798E-03 4.1682975E-03 -1.9591751E-03 -7.9524896E-04 2.3020071E-04 35 4.0261569E-02 -1.5094696E-02 6.9258801E-03 -3.2617423E-03 -1.3258929E-03 3.8477381E-04 36 5.6841245E-02 -2.2840989E-02 1.0585568E-02 -4.9922469E-03 -2.0273726E-03 5.8654561E-04 37 6.4712854E-02 -2.9874598E-02 1.4186099E-02 -6.7341399E-03 -2.7435964E-03 7.9735023E-04 38 4.9839101E-02 -2.9163590E-02 1.4409032E-02 -6.8872859E-03 -2.8018540E-03 8.0859843E-04 39 1.9028598E-02 -1.1706162E-02 6.0865916E-03 -2.9697498E-03 -1.2264890E-03 3.6294952E-04 40 2.0462283E-03 1.8176008E-02 -1.2584036E-02 6.5233727E-03 2.7266863E-03 -8.0552089E-04 41 9.3974069E-05 3.0072286E-02 -2.7267773E-02 1.4931822E-02 6.2385224E-03 -1.7958705E-03 42 -3.4303608E-05 1.3219158E-02 -1.5340151E-02 9.3067223E-03 4.0813030E-03 -1.2293138E-03 43 1.9123402E-05 1.3376143E-03 1.2219518E-02 -9.5964827E-03 -4.4990746E-03 1.3838307E-03 44 -1.1517882E-05 6.9956547E-05 1.5895772E-02 -1.9213964E-02 -9.5426925E-03 2.7813524E-03 45 5.3103072E-06 -1.9507582E-05 3.1778013E-03 -1.3523370E-03 -5.1276587E-04 2.4841484E-04 46 -2.2242674E-06 6.0621538E-06 1.1003139E-04 1.0311265E-02 7.8048720E-03 -2.6417663E-03 47 8.8492640E-07 -3.2872679E-06 6.7141935E-06 3.6141763E-03 4.8602449E-03 -1.5703163E-03 48 -3.0051351E-07 1.1312435E-06 7.8608156E-08 8.2137597E-05 -3.3144608E-03 1.2486298E-03 49 9.1312679E-08 -3.2781268E-07 -6.3161734E-07 1.9726895E-05 -2.9351999E-03 1.9046422E-03 50 -2.3566527E-08 9.0977625E-08 1.1435780E-07 -4.0295658E-06 -2.1819966E-04 1.7450618E-04 51 5.3729829E-09 -2.1823421E-08 -3.3393467E-08 1.0578555E-06 3.9751056E-06 -1.1223650E-03 52 -8.7706074E-10 3.9834744E-09 6.4375380E-09 -1.9802525E-07 -4.3630628E-07 -4.2133561E-04 2P- 3P- 4P- 5P- -2.1912961E+02 -4.5656299E+01 -8.8831271E+00 -1.1215232E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 3.3284372E-05 -1.5830273E-05 -7.2774783E-06 2.7340062E-06 2 5.2375305E-05 -2.4910906E-05 -1.1450920E-05 4.3012483E-06 3 1.4092244E-04 -6.7039645E-05 -3.0822936E-05 1.1580783E-05 4 2.7523808E-04 -1.3096283E-04 -6.0198682E-05 2.2608815E-05 5 5.9699104E-04 -2.8432226E-04 -1.3078058E-04 4.9153561E-05 6 1.2388905E-03 -5.9069937E-04 -2.7155285E-04 1.0194912E-04 7 2.7791957E-03 -1.3297039E-03 -6.1247740E-04 2.3038648E-04 8 6.6368384E-03 -3.1889569E-03 -1.4676786E-03 5.5081282E-04 9 1.7076569E-02 -8.2862723E-03 -3.8295492E-03 1.4421878E-03 10 4.4513875E-02 -2.1922069E-02 -1.0138796E-02 3.8074769E-03 11 1.0912452E-01 -5.5398119E-02 -2.5855483E-02 9.7592367E-03 12 2.2543414E-01 -1.1943668E-01 -5.6087132E-02 2.1115928E-02 13 3.4066927E-01 -1.9069802E-01 -9.1230661E-02 3.4667570E-02 14 3.0729433E-01 -1.4721460E-01 -6.5681858E-02 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