$ Set NoOn $ VERIFY = F$VERIFY(F$TRNLNM("SYLOGIN_VERIFY")) %SET-W-NOTSET, error modifying CFAKU1$DKB0: -SET-E-INVDEV, device is invalid for requested operation $ EXIT $SET DEF 2003 $SET VERIFY=NOIMAGE $ASSIGN B2003EZ.PUN FOR007 $ASSIGN H2003EZ.HAM FOR001 $ASSIGN EAV2003EZ.DAT FOR066 $ASSIGN B2003E.EIG FOR003 $ASSIGN POOLG:B2003E15 FOR015 $ASSIGN POOLG:B2003E16 FOR016 $RUN CRAY:LEAST3007 NPAR 146 NJ 8 FIRSTJ 1.5 1 p 4 g 1 i 0 s 0 s 0 s 0 s 0 s 0 2 p 4 g 1 i 0 s 0 s 0 s 0 s 0 s 0 3 p 4 g 1 i 0 s 0 s 0 s 0 s 0 s 0 4 p 4 g 1 i 0 s 0 s 0 s 0 s 0 s 0 5 p 4 g 1 i 0 s 0 s 0 s 0 s 0 s 0 6 p 4 g 0 i 1 s 0 s 0 s 0 s 0 s 0 7 p 4 g 0 i 1 s 0 s 0 s 0 s 0 s 0 8 p 4 g 0 i 1 s 0 s 0 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 1.5 1(3P)4F 1 1.5 1(1D)2D 2 2.5 1(3P)4G 1 2.5 1(3P)4F 2 2.5 1(3P)2F 3 2.5 1(1D)2F 4 2.5 1(1D)2D 5 3.5 1(3P)4H 1 3.5 1(3P)4G 2 3.5 1(3P)4F 3 3.5 1(3P)2G 4 3.5 1(1D)2G 5 3.5 1(1S)2G 6 3.5 1(3P)2F 7 3.5 1(1D)2F 8 4.5 1(3P)4H 1 4.5 1(3P)4G 2 4.5 1(3P)4F 3 4.5 1(3P)2H 4 4.5 1(1D)2H 5 4.5 1(3P)2G 6 4.5 1(1D)2G 7 4.5 1(1S)2G 8 5.5 1(3P)4H 1 5.5 1(3P)4G 2 5.5 1(1D)2I 3 5.5 1(3P)2H 4 5.5 1(1D)2H 5 6.5 1(3P)4H 1 6.5 1(1D)2I 2 TOTAL 30 0 10 25 46 55 49 34 15 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240 55 1 0 0 10 35 81 136 185 219 234 240 240 240 240 240 240 240 240 240 240 240 240 240 240 0 1Ekberg, J.O., Smitt, R., and Skogvall. B. 1990. Physica Scripta 41, 217-226. 2 3 4 5 6 7 8 9 0 0 0 0 0.300 1.500 2 0.6 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0.6 0 10 25 30 20 10 10 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20.03 s2p4 5g s2p4 6g s2p4 7g s2p4 8g s2p4 9g s2p4 7i s2p4 8i s2p4 9i SENORITY MIXING CORRECTIONS 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 146 1049.7 20 LEAST SQUARES 1 1 EAV 478712.5 0.0 478712.5 FIXEDHF 1.000 0 0.0 0 s2p4 5g 2 1 F2(11) 68812.2 0.0 86015.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g 3 1 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 5g 4 1 ZETA 1 2375.8 0.0 2375.8 FIXEDHF 1.000 0 0.0 0 s2p4 5g 5 1 ZETA 2 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 s2p4 5g 6 1 F2(12) 1589.2 0.0 1986.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g 7 1 G3(12) 43.1 0.0 53.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g 8 1 G5(12) 30.2 0.0 37.7 FIXEDHF 0.800 0 0.0 0 s2p4 5g 9 2 EAV 500284.3 0.0 500284.3 FIXEDHF 1.000 0 0.0 0 s2p4 6g 10 2 F2(11) 68812.4 0.0 86015.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g 11 2 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 6g 12 2 ZETA 1 2375.8 0.0 2375.8 FIXEDHF 1.000 0 0.0 0 s2p4 6g 13 2 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 6g 14 2 F2(12) 933.7 0.0 1167.1 FIXEDHF 0.800 0 0.0 0 s2p4 6g 15 2 G3(12) 44.5 0.0 55.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g 16 2 G5(12) 31.3 0.0 39.1 FIXEDHF 0.800 0 0.0 0 s2p4 6g 17 3 EAV 513310.0 0.0 513310.0 FIXEDHF 1.000 0 0.0 0 s2p4 7g 18 3 F2(11) 68814.0 0.0 86017.5 FIXEDHF 0.800 0 0.0 0 s2p4 7g 19 3 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 7g 20 3 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.0 0 s2p4 7g 21 3 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 7g 22 3 F2(12) 595.0 0.0 743.7 FIXEDHF 0.800 0 0.0 0 s2p4 7g 23 3 G3(12) 36.8 0.0 46.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g 24 3 G5(12) 25.8 0.0 32.3 FIXEDHF 0.800 0 0.0 0 s2p4 7g 25 4 EAV 521763.1 0.0 521763.1 FIXEDHF 1.000 0 0.0 0 s2p4 8g 26 4 F2(11) 68815.4 0.0 86019.2 FIXEDHF 0.800 0 0.0 0 s2p4 8g 27 4 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 8g 28 4 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.0 0 s2p4 8g 29 4 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 8g 30 4 F2(12) 402.2 0.0 502.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g 31 4 G3(12) 28.8 0.0 36.0 FIXEDHF 0.800 0 0.0 0 s2p4 8g 32 4 G5(12) 20.3 0.0 25.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g 33 5 EAV 527556.3 0.0 527556.3 FIXEDHF 1.000 0 0.0 0 s2p4 9g 34 5 F2(11) 68816.5 0.0 86020.6 FIXEDHF 0.800 0 0.0 0 s2p4 9g 35 5 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 9g 36 5 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.0 0 s2p4 9g 37 5 ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 s2p4 9g 38 5 F2(12) 284.4 0.0 355.4 FIXEDHF 0.800 0 0.0 0 s2p4 9g 39 5 G3(12) 22.3 0.0 27.9 FIXEDHF 0.800 0 0.0 0 s2p4 9g 40 5 G5(12) 15.7 0.0 19.7 FIXEDHF 0.800 0 0.0 0 s2p4 9g 41 6 EAV 513486.1 0.0 513486.1 FIXEDHF 1.000 0 0.0 0 s2p4 7i 42 6 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.0 0 s2p4 7i 43 6 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 7i 44 6 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.0 0 s2p4 7i 45 6 ZETA 3 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 7i 46 6 F2(13) 188.6 0.0 235.8 FIXEDHF 0.800 0 0.0 0 s2p4 7i 47 6 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i 48 6 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i 49 7 EAV 521884.1 0.0 521884.1 FIXEDHF 1.000 0 0.0 0 s2p4 8i 50 7 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.0 0 s2p4 8i 51 7 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 8i 52 7 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.0 0 s2p4 8i 53 7 ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 s2p4 8i 54 7 F2(13) 126.4 0.0 158.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i 55 7 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i 56 7 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i 57 8 EAV 527641.7 0.0 527641.7 FIXEDHF 1.000 0 0.0 0 s2p4 9i 58 8 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.0 0 s2p4 9i 59 8 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 9i 60 8 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.0 0 s2p4 9i 61 8 ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 s2p4 9i 62 8 F2(13) 88.8 0.0 111.0 FIXEDHF 0.800 0 0.0 0 s2p4 9i 63 8 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 9i 64 8 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 9i 65 12 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 66 12 2D1212 928.8 0.0 1161.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 67 12 3E1212 43.8 0.0 54.7 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 68 12 5E1212 30.7 0.0 38.4 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 69 13 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 70 13 2D1212 659.9 0.0 824.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 71 13 3E1212 39.7 0.0 49.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 72 13 5E1212 27.9 0.0 34.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 73 14 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 74 14 2D1212 507.3 0.0 634.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 75 14 3E1212 35.1 0.0 43.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 76 14 5E1212 24.6 0.0 30.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 77 15 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 78 15 2D1212 408.4 0.0 510.5 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 79 15 3E1212 30.9 0.0 38.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 80 15 5E1212 21.7 0.0 27.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 81 16 2D1213 273.0 0.0 341.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 82 16 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 83 17 2D1213 270.2 0.0 337.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 84 17 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 85 18 2D1213 244.7 0.0 305.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9i 86 18 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9i 87 23 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 88 23 2D1212 661.2 0.0 826.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 89 23 3E1212 40.4 0.0 50.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 90 23 5E1212 28.4 0.0 35.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 91 24 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 92 24 2D1212 511.2 0.0 638.9 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 93 24 3E1212 35.8 0.0 44.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 94 24 5E1212 25.2 0.0 31.4 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 95 25 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 96 25 2D1212 413.2 0.0 516.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 97 25 3E1212 31.5 0.0 39.4 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 98 25 5E1212 22.2 0.0 27.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 99 26 2D1213 -63.0 0.0 -78.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 100 26 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 101 27 2D1213 26.0 0.0 32.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 102 27 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 103 28 2D1213 58.3 0.0 72.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9i 104 28 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9i 105 34 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 106 34 2D1212 458.0 0.0 572.5 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 107 34 3E1212 32.5 0.0 40.7 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 108 34 5E1212 22.9 0.0 28.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 109 35 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 110 35 2D1212 371.3 0.0 464.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 111 35 3E1212 28.7 0.0 35.8 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 112 35 5E1212 20.2 0.0 25.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 113 36 2D1213 -0.3 0.0 -0.3 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 114 36 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 115 37 2D1213 -33.6 0.0 -42.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 116 37 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 117 38 2D1213 -8.7 0.0 -10.8 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9i 118 38 5E1213 0.4 0.0 0.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9i 119 45 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 120 45 2D1212 324.7 0.0 405.9 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 121 45 3E1212 25.4 0.0 31.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 122 45 5E1212 17.9 0.0 22.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 123 46 2D1213 0.6 0.0 0.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 124 46 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 125 47 2D1213 -0.3 0.0 -0.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 126 47 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 127 48 2D1213 -17.7 0.0 -22.1 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 128 48 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 129 56 2D1213 0.8 0.0 1.0 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 130 56 5E1213 0.3 0.0 0.3 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 131 57 2D1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 132 57 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 133 58 2D1213 -0.3 0.0 -0.4 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 9i 134 58 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 9i 135 67 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 136 67 2D1313 105.2 0.0 131.6 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 137 67 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 139 68 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 140 68 2D1313 73.2 0.0 91.4 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 141 68 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 143 78 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 144 78 2D1313 87.3 0.0 109.2 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 145 78 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 146 78 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 20.03 J 1.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 469324.132 0.402 0.995 1(3P)4F 1 0.097 1(1D)2D 2 2 486680.730 0.796 -0.995 1(1D)2D 2 0.097 1(3P)4F 1 3 490806.232 0.402 0.995 2(3P)4F 3 0.096 2(1D)2D 4 4 503785.359 0.402 -0.995 3(3P)4F 5 -0.095 3(1D)2D 6 5 508442.035 0.796 -0.995 2(1D)2D 4 0.096 2(3P)4F 3 6 512212.696 0.402 -0.995 4(3P)4F 7 -0.094 4(1D)2D 8 7 517990.361 0.402 0.996 5(3P)4F 9 0.094 5(1D)2D 10 8 521564.086 0.796 0.995 3(1D)2D 6 -0.095 3(3P)4F 5 9 530071.352 0.796 -0.995 4(1D)2D 8 0.094 4(3P)4F 7 10 535898.024 0.796 0.995 5(1D)2D 10 -0.094 5(3P)4F 9 20.03 J 2.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 469098.279 0.771 0.692 1(3P)4G 1 -0.544 1(3P)4F 2 -0.465 1(3P)2F 3 2 469331.396 0.934 0.749 1(3P)2F 3 -0.656 1(3P)4F 2 -0.097 1(1D)2D 5 3 471553.322 0.754 0.720 1(3P)4G 1 0.516 1(3P)4F 2 0.464 1(3P)2F 3 4 486681.612 1.198 -0.995 1(1D)2D 5 -0.072 1(3P)2F 3 0.065 1(3P)4F 2 5 487085.823 0.856 -0.996 1(1D)2F 4 0.056 1(3P)4G 1 -0.056 1(3P)4F 2 6 490681.737 0.790 -0.658 2(3P)4G 6 0.576 2(3P)4F 7 0.475 2(3P)2F 8 7 490813.473 0.932 -0.756 2(3P)2F 8 0.647 2(3P)4F 7 0.096 2(1D)2D 10 8 493154.568 0.737 -0.750 2(3P)4G 6 -0.492 2(3P)4F 7 -0.442 2(3P)2F 8 9 503709.483 0.800 0.640 3(3P)4G 11 -0.595 3(3P)4F 12 -0.476 3(3P)2F 13 10 503791.492 0.930 0.762 3(3P)2F 13 -0.640 3(3P)4F 12 -0.095 3(1D)2D 15 11 506199.363 0.728 -0.765 3(3P)4G 11 -0.479 3(3P)4F 12 -0.430 3(3P)2F 13 12 508442.513 1.198 -0.995 2(1D)2D 10 -0.071 2(3P)2F 8 0.064 2(3P)4F 7 13 508676.621 0.856 0.996 2(1D)2F 9 -0.057 2(3P)4G 6 0.056 2(3P)4F 7 14 512162.717 0.807 -0.630 4(3P)4G 16 0.607 4(3P)4F 17 0.475 4(3P)2F 18 15 512217.702 0.929 0.767 4(3P)2F 18 -0.634 4(3P)4F 17 -0.094 4(1D)2D 20 16 514664.771 0.724 0.774 4(3P)4G 16 0.471 4(3P)4F 17 0.423 4(3P)2F 18 17 517955.898 0.810 -0.623 5(3P)4G 21 0.614 5(3P)4F 22 0.474 5(3P)2F 23 18 517993.987 0.928 0.770 5(3P)2F 23 -0.631 5(3P)4F 22 -0.094 5(1D)2D 25 19 520466.681 0.721 0.779 5(3P)4G 21 0.467 5(3P)4F 22 0.419 5(3P)2F 23 20 521564.557 1.198 0.995 3(1D)2D 15 0.071 3(3P)2F 13 -0.064 3(3P)4F 12 J 2.5 21 521711.546 0.856 0.996 3(1D)2F 14 -0.057 3(3P)4G 11 0.055 3(3P)4F 12 22 530071.805 1.198 -0.995 4(1D)2D 20 -0.070 4(3P)2F 18 0.063 4(3P)4F 17 23 530169.571 0.856 0.996 4(1D)2F 19 -0.057 4(3P)4G 16 0.055 4(3P)4F 17 24 535898.052 1.198 0.995 5(1D)2D 25 0.070 5(3P)2F 23 -0.063 5(3P)4F 22 25 535965.952 0.856 0.996 5(1D)2F 24 -0.057 5(3P)4G 21 0.055 5(3P)4F 22 20.03 J 3.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 468960.795 0.967 0.664 1(3P)4G 2 0.510 1(3P)2G 4 -0.366 1(3P)2F 7 2 469105.717 1.073 0.608 1(3P)4F 3 0.556 1(3P)2G 4 -0.409 1(3P)4G 2 3 471559.706 1.067 -0.607 1(3P)4F 3 0.549 1(3P)2G 4 -0.468 1(3P)4G 2 4 471803.673 0.919 0.698 1(3P)4H 1 -0.616 1(3P)2F 7 -0.343 1(3P)4F 3 5 472556.293 0.894 0.646 1(3P)4H 1 0.476 1(3P)2F 7 0.398 1(3P)4G 2 6 487085.125 1.143 -0.996 1(1D)2F 8 -0.065 1(3P)4F 3 -0.043 1(3P)2G 4 7 487379.010 0.889 -0.996 1(1D)2G 5 -0.057 1(3P)4G 2 -0.049 1(3P)2G 4 8 490600.160 0.974 0.664 2(3P)4G 10 0.483 2(3P)2G 12 -0.371 2(3P)2F 15 9 490688.574 1.083 -0.625 2(3P)4F 11 -0.547 2(3P)2G 12 0.409 2(3P)2F 15 10 493161.149 1.054 0.581 2(3P)4F 11 -0.571 2(3P)2G 12 0.489 2(3P)4G 10 11 493309.129 0.918 0.697 2(3P)4H 9 -0.617 2(3P)2F 15 -0.337 2(3P)4F 11 12 494119.660 0.891 -0.643 2(3P)4H 9 -0.462 2(3P)2F 15 -0.413 2(3P)4G 10 13 503657.369 0.978 -0.664 3(3P)4G 18 -0.467 3(3P)2G 20 0.371 3(3P)2F 23 14 503715.030 1.087 0.630 3(3P)4F 19 0.543 3(3P)2G 20 -0.425 3(3P)2F 23 15 503904.936 0.668 -0.996 6(3P)4H 41 -0.094 6(1D)2G 42 16 506205.110 1.048 0.581 3(3P)2G 20 -0.568 3(3P)4F 19 -0.500 3(3P)4G 18 17 506300.421 0.917 -0.698 3(3P)4H 17 0.618 3(3P)2F 23 0.332 3(3P)4F 19 18 507142.309 0.890 -0.640 3(3P)4H 17 -0.454 3(3P)2F 23 -0.422 3(3P)4G 18 19 508675.408 1.143 -0.996 2(1D)2F 16 -0.065 2(3P)4F 11 -0.043 2(3P)2G 12 20 508828.106 0.889 -0.992 2(1D)2G 13 -0.082 1(1S)2G 6 -0.057 2(3P)4G 10 J 3.5 21 512051.416 0.890 -0.985 1(1S)2G 6 0.080 2(1D)2G 13 0.071 4(3P)4G 26 22 512128.714 0.980 -0.662 4(3P)4G 26 -0.449 4(3P)2G 28 0.364 4(3P)2F 31 23 512167.088 1.088 0.630 4(3P)4F 27 0.545 4(3P)2G 28 -0.437 4(3P)2F 31 24 512295.650 0.668 -0.995 7(3P)4H 43 -0.094 7(1D)2G 44 25 514669.360 1.045 0.587 4(3P)2G 28 -0.561 4(3P)4F 27 -0.505 4(3P)4G 26 26 514733.954 0.916 0.698 4(3P)4H 25 -0.618 4(3P)2F 31 -0.329 4(3P)4F 27 27 515594.144 0.890 -0.639 4(3P)4H 25 -0.450 4(3P)2F 31 -0.427 4(3P)4G 26 28 517931.292 0.982 -0.664 5(3P)4G 34 -0.451 5(3P)2G 36 0.370 5(3P)2F 39 29 517958.847 1.090 -0.633 5(3P)4F 35 -0.542 5(3P)2G 36 0.441 5(3P)2F 39 30 518048.470 0.668 0.996 8(3P)4H 45 0.094 8(1D)2G 46 20.03 J 4.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 468950.040 1.132 0.783 1(3P)4G 2 -0.460 1(3P)4H 1 -0.284 1(3P)4F 3 2 468965.692 1.105 0.779 1(3P)2G 6 -0.410 1(3P)2H 4 0.344 1(3P)4F 3 3 471602.805 1.005 0.641 1(3P)4H 1 0.513 1(3P)2H 4 0.488 1(3P)2G 6 4 471802.016 1.138 0.709 1(3P)4F 3 0.541 1(3P)2H 4 -0.434 1(3P)4H 1 5 472555.759 1.113 0.543 1(3P)4F 3 -0.507 1(3P)2H 4 0.447 1(3P)4G 2 6 487378.814 1.112 0.996 1(1D)2G 7 0.064 1(3P)4G 2 -0.045 1(3P)4F 3 7 487407.321 0.910 -0.996 1(1D)2H 5 0.060 1(3P)2G 6 -0.046 1(3P)4H 1 8 490591.261 1.143 -0.795 2(3P)4G 10 0.459 2(3P)4H 9 0.338 2(3P)4F 11 9 490606.276 1.092 0.787 2(3P)2G 14 -0.438 2(3P)2H 12 0.325 2(3P)4F 11 10 493189.077 1.011 0.628 2(3P)4H 9 0.511 2(3P)2G 14 0.499 2(3P)2H 12 11 493306.906 1.137 0.706 2(3P)4F 11 0.543 2(3P)2H 12 -0.432 2(3P)4H 9 12 494118.695 1.111 -0.526 2(3P)4F 11 0.504 2(3P)2H 12 -0.464 2(3P)4G 10 13 503650.525 1.145 -0.789 3(3P)4G 18 0.464 3(3P)4H 17 0.354 3(3P)4F 19 14 503662.555 1.089 -0.781 3(3P)2G 22 0.448 3(3P)2H 20 -0.326 3(3P)4F 19 15 503879.434 0.852 0.652 6(3P)4I 41 -0.586 6(3P)4H 42 -0.473 6(3P)2H 43 16 503905.566 0.935 -0.773 6(3P)2H 43 0.627 6(3P)4H 42 0.094 6(1D)2G 45 17 506223.372 1.014 -0.621 3(3P)4H 17 -0.522 3(3P)2G 22 -0.492 3(3P)2H 20 18 506298.643 1.136 0.704 3(3P)4F 19 0.545 3(3P)2H 20 -0.432 3(3P)4H 17 19 506403.751 0.820 0.756 6(3P)4I 41 0.507 6(3P)4H 42 0.414 6(3P)2H 43 20 507141.659 1.111 0.519 3(3P)4F 19 -0.501 3(3P)2H 20 0.474 3(3P)4G 18 20.03 J 5.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 468946.017 1.223 0.820 1(3P)4G 2 -0.483 1(3P)4H 1 0.293 1(3P)2H 4 2 469220.975 1.101 0.847 1(3P)2H 4 0.523 1(3P)4H 1 0.095 1(1D)2I 3 3 471597.998 1.171 0.699 1(3P)4H 1 0.568 1(3P)4G 2 -0.435 1(3P)2H 4 4 486896.812 0.925 0.995 1(1D)2I 3 -0.081 1(3P)2H 4 -0.050 1(3P)4H 1 5 487408.474 1.092 -0.996 1(1D)2H 5 0.070 1(3P)4G 2 -0.050 1(3P)4H 1 6 490588.533 1.219 -0.801 2(3P)4G 7 0.508 2(3P)4H 6 -0.303 2(3P)2H 9 7 490747.388 1.101 -0.849 2(3P)2H 9 -0.520 2(3P)4H 6 -0.095 2(1D)2I 8 8 493183.264 1.175 0.683 2(3P)4H 6 0.594 2(3P)4G 7 -0.425 2(3P)2H 9 9 503648.760 1.216 0.790 3(3P)4G 12 -0.522 3(3P)4H 11 0.307 3(3P)2H 14 10 503748.788 1.101 0.850 3(3P)2H 14 0.518 3(3P)4H 11 0.094 3(1D)2I 13 20.03 J 6.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 469217.071 1.230 -0.995 1(3P)4H 1 -0.095 1(1D)2I 2 2 486897.640 1.079 -0.995 1(1D)2I 2 0.095 1(3P)4H 1 3 490742.829 1.230 0.995 2(3P)4H 3 0.095 2(1D)2I 4 4 503745.074 1.230 -0.996 3(3P)4H 5 -0.094 3(1D)2I 6 5 503864.708 1.111 0.712 6(3P)4I 12 -0.464 6(3P)4H 13 -0.388 6(3P)2I 16 6 503866.380 1.028 0.670 6(3P)2I 16 -0.491 6(3P)4K 11 -0.415 6(3P)2K 14 7 506408.050 1.008 -0.601 6(3P)4K 11 -0.547 6(3P)2I 16 -0.469 6(3P)2K 14 8 506434.977 1.089 -0.704 6(3P)4H 13 -0.554 6(3P)2K 14 0.432 6(3P)4K 11 9 507316.232 1.077 0.533 6(3P)4H 13 -0.488 6(3P)2K 14 0.481 6(3P)4I 12 10 508565.143 1.078 -0.995 2(1D)2I 4 0.095 2(3P)4H 3 20.03 J 7.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 503866.988 1.151 -0.759 6(3P)4I 2 0.544 6(3P)4K 1 -0.345 6(3P)2K 4 2 503896.044 1.072 0.839 6(3P)2K 4 0.536 6(3P)4K 1 0.094 6(1D)2L 3 3 506408.693 1.132 0.647 6(3P)4I 2 0.642 6(3P)4K 1 -0.412 6(3P)2K 4 4 512269.750 1.150 -0.757 7(3P)4I 7 0.544 7(3P)4K 6 -0.349 7(3P)2K 9 5 512289.543 1.073 -0.838 7(3P)2K 9 -0.538 7(3P)4K 6 -0.094 7(1D)2L 8 6 514808.757 1.133 -0.649 7(3P)4I 7 -0.640 7(3P)4K 6 0.411 7(3P)2K 9 7 518030.386 1.150 -0.756 8(3P)4I 12 0.545 8(3P)4K 11 -0.350 8(3P)2K 14 8 518044.225 1.073 0.838 8(3P)2K 14 0.538 8(3P)4K 11 0.094 8(1D)2L 13 9 520567.851 1.133 -0.651 8(3P)4I 12 -0.639 8(3P)4K 11 0.410 8(3P)2K 14 10 521872.338 0.942 -0.996 6(1D)2L 3 0.079 6(3P)2K 4 0.051 6(3P)4K 1 20.03 J 8.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 503896.681 1.176 0.996 6(3P)4K 1 0.094 6(1D)2L 2 2 512289.543 1.176 -0.996 7(3P)4K 3 -0.094 7(1D)2L 4 3 518044.225 1.176 -0.996 8(3P)4K 5 -0.094 8(1D)2L 6 4 521872.976 1.060 -0.996 6(1D)2L 2 0.094 6(3P)4K 1 5 530280.544 1.060 -0.996 7(1D)2L 4 0.094 7(3P)4K 3 6 536044.123 1.060 -0.996 8(1D)2L 6 0.094 8(3P)4K 5 KURUCZ job terminated at 11-APR-2016 20:51:18.46 Accounting information: Buffered I/O count: 150 Peak working set size: 9296 Direct I/O count: 218 Peak virtual size: 322592 Page faults: 2056 Mounted volumes: 0 Charged CPU time: 0 00:00:00.20 Elapsed time: 0 00:00:03.16