$ 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 2609 $SET VERIFY=NOIMAGE $ASSIGN B2609EZ.PUN FOR007 $ASSIGN H2609EZ.HAM FOR001 $ASSIGN EAV2609EZ.DAT FOR066 $ASSIGN B2609E.EIG FOR003 $ASSIGN POOLG:B2609E15 FOR015 $ASSIGN POOLG:B2609E16 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 1Sugar, J. and Corliss, C. 1985. J.Phys.Chem.Ref.Data 14,Suppl. 2, 1-665. 2 3 4 5 6 7 8 9 0 0 0 0 0.300 1.500 2 1.0 50 70 70 50 20 10 10 10 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1.0 0 10 25 46 20 10 10 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25.08 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 -1.0 146 630.2 14 LEAST SQUARES 1 1 EAV 1684519.5 0.0 1684519.5 FIXEDHF 1.000 0 0.0 0 s2p4 5g 2 1 F2(11) 109636.2 0.0 137045.2 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 11349.4 0.0 11349.4 FIXEDHF 1.000 0 0.0 0 s2p4 5g 5 1 ZETA 2 6.1 0.0 6.1 FIXEDHF 1.000 0 0.0 0 s2p4 5g 6 1 F2(12) 9873.5 0.0 12341.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g 7 1 G3(12) 1323.6 0.0 1654.5 FIXEDHF 0.800 0 0.0 0 s2p4 5g 8 1 G5(12) 935.0 0.0 1168.7 FIXEDHF 0.800 0 0.0 0 s2p4 5g 9 2 EAV 1819890.6 0.0 1819890.6 FIXEDHF 1.000 0 0.0 0 s2p4 6g 10 2 F2(11) 109654.0 0.0 137067.5 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 11351.2 0.0 11351.2 FIXEDHF 1.000 0 0.0 0 s2p4 6g 13 2 ZETA 2 3.5 0.0 3.5 FIXEDHF 1.000 0 0.0 0 s2p4 6g 14 2 F2(12) 5767.2 0.0 7209.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g 15 2 G3(12) 1190.9 0.0 1488.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g 16 2 G5(12) 845.4 0.0 1056.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g 17 3 EAV 1901366.1 0.0 1901366.1 FIXEDHF 1.000 0 0.0 0 s2p4 7g 18 3 F2(11) 109675.1 0.0 137093.8 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 11353.7 0.0 11353.7 FIXEDHF 1.000 0 0.0 0 s2p4 7g 21 3 ZETA 2 2.3 0.0 2.3 FIXEDHF 1.000 0 0.0 0 s2p4 7g 22 3 F2(12) 3620.5 0.0 4525.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g 23 3 G3(12) 895.7 0.0 1119.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g 24 3 G5(12) 637.7 0.0 797.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g 25 4 EAV 1954206.0 0.0 1954206.0 FIXEDHF 1.000 0 0.0 0 s2p4 8g 26 4 F2(11) 109689.8 0.0 137112.3 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 11355.6 0.0 11355.6 FIXEDHF 1.000 0 0.0 0 s2p4 8g 29 4 ZETA 2 1.5 0.0 1.5 FIXEDHF 1.000 0 0.0 0 s2p4 8g 30 4 F2(12) 2409.2 0.0 3011.5 FIXEDHF 0.800 0 0.0 0 s2p4 8g 31 4 G3(12) 656.6 0.0 820.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g 32 4 G5(12) 468.3 0.0 585.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g 33 5 EAV 1990409.8 0.0 1990409.8 FIXEDHF 1.000 0 0.0 0 s2p4 9g 34 5 F2(11) 109699.5 0.0 137124.4 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 11356.9 0.0 11356.9 FIXEDHF 1.000 0 0.0 0 s2p4 9g 37 5 ZETA 2 1.1 0.0 1.1 FIXEDHF 1.000 0 0.0 0 s2p4 9g 38 5 F2(12) 1680.1 0.0 2100.1 FIXEDHF 0.800 0 0.0 0 s2p4 9g 39 5 G3(12) 485.6 0.0 607.0 FIXEDHF 0.800 0 0.0 0 s2p4 9g 40 5 G5(12) 346.8 0.0 433.6 FIXEDHF 0.800 0 0.0 0 s2p4 9g 41 6 EAV 1902412.3 0.0 1902412.3 FIXEDHF 1.000 0 0.0 0 s2p4 7i 42 6 F2(11) 109723.2 0.0 137154.0 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.0 0 s2p4 7i 45 6 ZETA 3 0.8 0.0 0.8 FIXEDHF 1.000 0 0.0 0 s2p4 7i 46 6 F2(13) 1151.2 0.0 1439.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i 47 6 G5(13) 1.0 0.0 1.2 FIXEDHF 0.800 0 0.0 0 s2p4 7i 48 6 G7(13) 0.8 0.0 0.9 FIXEDHF 0.800 0 0.0 0 s2p4 7i 49 7 EAV 1954899.3 0.0 1954899.3 FIXEDHF 1.000 0 0.0 0 s2p4 8i 50 7 F2(11) 109723.1 0.0 137153.9 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.0 0 s2p4 8i 53 7 ZETA 3 0.5 0.0 0.5 FIXEDHF 1.000 0 0.0 0 s2p4 8i 54 7 F2(13) 771.6 0.0 964.5 FIXEDHF 0.800 0 0.0 0 s2p4 8i 55 7 G5(13) 1.4 0.0 1.8 FIXEDHF 0.800 0 0.0 0 s2p4 8i 56 7 G7(13) 1.1 0.0 1.4 FIXEDHF 0.800 0 0.0 0 s2p4 8i 57 8 EAV 1990898.0 0.0 1990898.0 FIXEDHF 1.000 0 0.0 0 s2p4 9i 58 8 F2(11) 109723.1 0.0 137153.9 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.0 0 s2p4 9i 61 8 ZETA 3 0.4 0.0 0.4 FIXEDHF 1.000 0 0.0 0 s2p4 9i 62 8 F2(13) 542.3 0.0 677.9 FIXEDHF 0.800 0 0.0 0 s2p4 9i 63 8 G5(13) 1.5 0.0 1.9 FIXEDHF 0.800 0 0.0 0 s2p4 9i 64 8 G7(13) 1.2 0.0 1.5 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 5720.2 0.0 7150.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 67 12 3E1212 1252.2 0.0 1565.2 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 68 12 5E1212 886.3 0.0 1107.9 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 4001.8 0.0 5002.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 71 13 3E1212 1081.6 0.0 1352.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 72 13 5E1212 766.2 0.0 957.8 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 3033.3 0.0 3791.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 75 14 3E1212 922.8 0.0 1153.5 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 76 14 5E1212 654.0 0.0 817.5 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 2414.3 0.0 3017.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 79 15 3E1212 791.5 0.0 989.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 80 15 5E1212 561.0 0.0 701.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 81 16 2D1213 1658.4 0.0 2073.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 82 16 5E1213 25.0 0.0 31.2 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 83 17 2D1213 1648.1 0.0 2060.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 84 17 5E1213 30.9 0.0 38.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 85 18 2D1213 1496.4 0.0 1870.5 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9i 86 18 5E1213 32.0 0.0 40.0 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 4037.5 0.0 5046.9 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 89 23 3E1212 1031.9 0.0 1289.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 90 23 5E1212 733.4 0.0 916.8 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 3084.0 0.0 3855.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 93 24 3E1212 882.1 0.0 1102.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 94 24 5E1212 627.4 0.0 784.3 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 2467.7 0.0 3084.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 97 25 3E1212 757.6 0.0 947.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 98 25 5E1212 539.1 0.0 673.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 99 26 2D1213 -414.9 0.0 -518.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 100 26 5E1213 22.4 0.0 28.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 101 27 2D1213 124.5 0.0 155.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 102 27 5E1213 27.8 0.0 34.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 103 28 2D1213 326.3 0.0 407.9 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9i 104 28 5E1213 28.9 0.0 36.1 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 2757.4 0.0 3446.8 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 107 34 3E1212 766.6 0.0 958.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 108 34 5E1212 546.2 0.0 682.8 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 2214.3 0.0 2767.9 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 111 35 3E1212 658.9 0.0 823.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 112 35 5E1212 469.7 0.0 587.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 113 36 2D1213 -10.6 0.0 -13.3 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 114 36 5E1213 18.8 0.0 23.4 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 115 37 2D1213 -226.4 0.0 -283.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 116 37 5E1213 23.2 0.0 29.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 117 38 2D1213 -80.2 0.0 -100.3 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9i 118 38 5E1213 24.2 0.0 30.3 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 1927.8 0.0 2409.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 121 45 3E1212 564.6 0.0 705.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 122 45 5E1212 403.0 0.0 503.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 123 46 2D1213 -4.8 0.0 -5.9 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 124 46 5E1213 15.7 0.0 19.6 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 125 47 2D1213 -11.4 0.0 -14.2 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 126 47 5E1213 19.4 0.0 24.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 127 48 2D1213 -122.9 0.0 -153.6 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 128 48 5E1213 20.3 0.0 25.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 129 56 2D1213 -2.1 0.0 -2.6 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 130 56 5E1213 13.2 0.0 16.5 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 131 57 2D1213 -6.3 0.0 -7.9 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 132 57 5E1213 16.4 0.0 20.6 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 133 58 2D1213 -10.4 0.0 -13.0 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 9i 134 58 5E1213 17.1 0.0 21.4 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 642.4 0.0 803.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 137 67 5E1313 1.2 0.0 1.5 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.9 0.0 1.1 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 446.6 0.0 558.3 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 141 68 5E1313 1.2 0.0 1.5 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.9 0.0 1.2 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 533.3 0.0 666.7 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 145 78 5E1313 1.5 0.0 1.9 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 146 78 7E1313 1.1 0.0 1.4 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 25.08 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 1664814.825 0.425 0.966 1(3P)4F 1 0.257 1(1D)2D 2 2 1697141.482 0.773 -0.966 1(1D)2D 2 0.257 1(3P)4F 1 3 1799730.175 0.423 -0.970 2(3P)4F 3 -0.244 2(1D)2D 4 4 1833585.156 0.776 0.970 2(1D)2D 4 -0.244 2(3P)4F 3 5 1880979.019 0.421 -0.971 3(3P)4F 5 -0.239 3(1D)2D 6 6 1915594.074 0.777 0.971 3(1D)2D 6 -0.239 3(3P)4F 5 7 1933696.196 0.421 0.972 4(3P)4F 7 0.236 4(1D)2D 8 8 1968708.352 0.771 0.963 4(1D)2D 8 -0.233 4(3P)4F 7 0.130 5(3P)4F 9 9 1969846.258 0.427 0.963 5(3P)4F 9 0.230 5(1D)2D 10 -0.132 4(1D)2D 8 10 2005106.986 0.778 0.972 5(1D)2D 10 -0.234 5(3P)4F 9 25.08 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 1663574.103 0.771 0.691 1(3P)4G 1 -0.544 1(3P)4F 2 -0.416 1(3P)2F 3 2 1665027.076 0.945 0.738 1(3P)2F 3 -0.621 1(3P)4F 2 -0.258 1(1D)2D 5 3 1676435.425 0.758 0.710 1(3P)4G 1 0.517 1(3P)4F 2 0.475 1(3P)2F 3 4 1697177.982 1.183 -0.966 1(1D)2D 5 -0.189 1(3P)2F 3 0.175 1(3P)4F 2 5 1699446.648 0.856 -0.971 1(1D)2F 4 -0.144 1(3P)2F 3 -0.140 1(3P)4F 2 6 1799055.406 0.796 0.650 2(3P)4G 6 -0.592 2(3P)4F 7 -0.414 2(3P)2F 8 7 1799919.875 0.938 0.758 2(3P)2F 8 -0.601 2(3P)4F 7 -0.245 2(1D)2D 10 8 1811988.663 0.739 -0.745 2(3P)4G 6 -0.491 2(3P)4F 7 -0.450 2(3P)2F 8 9 1833607.992 1.184 0.968 2(1D)2D 10 0.178 2(3P)2F 8 -0.169 2(3P)4F 7 10 1834914.559 0.855 -0.971 2(1D)2F 9 -0.141 2(3P)2F 8 -0.135 2(3P)4F 7 11 1880573.472 0.810 -0.628 3(3P)4G 11 0.619 3(3P)4F 12 0.410 3(3P)2F 13 12 1881125.078 0.934 -0.771 3(3P)2F 13 0.586 3(3P)4F 12 0.238 3(1D)2D 15 13 1893598.042 0.729 -0.763 3(3P)4G 11 -0.478 3(3P)4F 12 -0.435 3(3P)2F 13 14 1915609.059 1.185 0.970 3(1D)2D 15 0.173 3(3P)2F 13 -0.166 3(3P)4F 12 15 1916419.360 0.855 0.971 3(1D)2F 14 0.138 3(3P)2F 13 -0.135 3(3P)4G 11 16 1933433.525 0.818 0.636 4(3P)4F 17 -0.615 4(3P)4G 16 0.404 4(3P)2F 18 17 1933806.274 0.931 -0.779 4(3P)2F 18 0.574 4(3P)4F 17 0.234 4(1D)2D 20 18 1946526.088 0.724 0.772 4(3P)4G 16 0.471 4(3P)4F 17 0.426 4(3P)2F 18 19 1968715.536 1.181 0.961 4(1D)2D 20 0.170 4(3P)2F 18 -0.159 4(3P)4F 17 20 1969246.633 0.853 -0.953 4(1D)2F 19 0.178 5(3P)2F 23 0.136 4(3P)4G 16 J 2.5 21 1969654.347 0.830 0.662 5(3P)4F 22 -0.599 5(3P)4G 21 0.366 5(3P)2F 23 22 1969950.649 0.928 0.774 5(3P)2F 23 -0.541 5(3P)4F 22 -0.225 5(1D)2D 25 23 1982790.036 0.721 -0.778 5(3P)4G 21 -0.466 5(3P)4F 22 -0.421 5(3P)2F 23 24 2005114.464 1.185 -0.970 5(1D)2D 25 -0.167 5(3P)2F 23 0.164 5(3P)4F 22 25 2005479.987 0.855 -0.971 5(1D)2F 24 0.138 5(3P)4G 21 -0.136 5(3P)2F 23 25.08 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 1662893.821 0.983 0.731 1(3P)4G 2 0.392 1(3P)2G 4 -0.342 1(3P)4F 3 2 1663908.386 1.052 -0.637 1(3P)2G 4 -0.535 1(3P)4F 3 0.421 1(3P)2F 7 3 1676621.477 1.076 -0.648 1(3P)4F 3 0.519 1(3P)2G 4 -0.491 1(3P)4G 2 4 1677974.998 0.781 0.872 1(3P)4H 1 -0.428 1(3P)2F 7 -0.209 1(3P)4F 3 5 1678525.152 1.025 0.687 1(3P)2F 7 0.367 1(3P)2G 4 0.358 1(3P)4H 1 6 1699353.322 1.142 -0.973 1(1D)2F 8 -0.169 1(3P)4F 3 -0.101 1(3P)2G 4 7 1700920.747 0.893 -0.973 1(1D)2G 5 -0.144 1(3P)4G 2 -0.131 1(3P)2G 4 8 1741663.385 0.889 -0.962 1(1S)2G 6 -0.171 1(3P)4H 1 -0.121 1(3P)2F 7 9 1798667.949 0.997 -0.726 2(3P)4G 10 0.408 2(3P)4F 11 -0.336 2(3P)2G 12 10 1799349.052 1.056 0.634 2(3P)2G 12 0.530 2(3P)4F 11 -0.466 2(3P)2F 15 11 1812153.133 1.064 -0.627 2(3P)4F 11 0.536 2(3P)2G 12 -0.520 2(3P)4G 10 12 1812978.706 0.849 -0.790 2(3P)4H 9 0.555 2(3P)2F 15 0.244 2(3P)4F 11 13 1813776.205 0.951 0.577 2(3P)2F 15 0.505 2(3P)4H 9 0.394 2(3P)2G 12 14 1834825.805 1.142 -0.973 2(1D)2F 16 -0.164 2(3P)4F 11 -0.105 2(3P)2G 12 15 1835802.641 0.893 -0.974 2(1D)2G 13 -0.142 2(3P)4G 10 -0.129 2(3P)2G 12 16 1876939.938 0.889 0.963 2(1S)2G 14 0.170 2(3P)4H 9 0.119 2(3P)2F 15 17 1880337.314 1.006 0.720 3(3P)4G 18 -0.444 3(3P)4F 19 0.307 3(3P)2G 20 18 1880794.681 1.056 -0.631 3(3P)2G 20 -0.522 3(3P)4F 19 0.489 3(3P)2F 23 19 1881784.231 0.678 0.972 6(3P)4H 41 0.233 6(1D)2G 42 20 1893723.452 1.057 0.614 3(3P)4F 19 -0.547 3(3P)2G 20 0.528 3(3P)4G 18 J 3.5 21 1894249.278 0.876 -0.751 3(3P)4H 17 0.598 3(3P)2F 23 0.249 3(3P)4F 19 22 1895209.977 0.923 -0.556 3(3P)4H 17 -0.522 3(3P)2F 23 -0.393 3(3P)2G 20 23 1916352.847 1.142 -0.973 3(1D)2F 24 -0.162 3(3P)4F 19 -0.106 3(3P)2G 20 24 1916997.758 0.893 0.973 3(1D)2G 21 0.141 3(3P)4G 18 0.126 3(3P)2G 20 25 1917212.081 0.877 0.972 6(1D)2G 42 -0.233 6(3P)4H 41 26 1933275.433 1.010 0.713 4(3P)4G 26 -0.460 4(3P)4F 27 0.298 4(3P)2G 28 27 1933592.864 1.057 0.627 4(3P)2G 28 0.520 4(3P)4F 27 -0.500 4(3P)2F 31 28 1934231.681 0.678 0.973 7(3P)4H 43 0.232 7(1D)2G 44 29 1946617.441 1.053 0.605 4(3P)4F 27 -0.555 4(3P)2G 28 0.530 4(3P)4G 26 30 1946970.138 0.889 -0.730 4(3P)4H 25 0.617 4(3P)2F 31 0.249 4(3P)4F 27 31 1948033.499 0.909 -0.579 4(3P)4H 25 -0.491 4(3P)2F 31 -0.387 4(3P)2G 28 32 1958384.333 0.889 0.962 3(1S)2G 22 0.169 3(3P)4H 17 0.118 3(3P)2F 23 33 1969218.229 1.140 0.970 4(1D)2F 32 0.159 4(3P)4F 27 0.107 4(3P)2G 28 34 1969501.572 0.998 -0.650 5(3P)4G 34 0.448 5(3P)4F 35 -0.401 4(1D)2G 29 35 1969721.901 0.911 -0.824 4(1D)2G 29 0.336 5(3P)2G 36 -0.268 5(3P)2F 39 36 1969774.325 1.052 -0.545 5(3P)2G 36 -0.532 5(3P)4F 35 0.444 5(3P)2F 39 37 1969784.400 0.878 -0.958 7(1D)2G 44 0.229 7(3P)4H 43 -0.103 8(3P)4H 45 38 1970211.019 0.680 0.967 8(3P)4H 45 0.230 8(1D)2G 46 -0.104 7(1D)2G 44 39 1982856.333 1.049 -0.600 5(3P)4F 35 0.560 5(3P)2G 36 -0.530 5(3P)4G 34 40 1983101.883 0.895 0.718 5(3P)4H 33 -0.628 5(3P)2F 39 -0.246 5(3P)4F 35 J 3.5 41 1984232.499 0.903 -0.590 5(3P)4H 33 -0.472 5(3P)2F 39 -0.396 5(3P)4G 34 42 2005442.102 1.141 0.973 5(1D)2F 40 0.160 5(3P)4F 35 0.106 5(3P)2G 36 43 2005705.939 0.893 -0.968 5(1D)2G 37 -0.139 5(3P)4G 34 -0.123 5(3P)2G 36 44 2005841.287 0.877 0.971 8(1D)2G 46 -0.231 8(3P)4H 45 -0.056 5(1D)2G 37 45 2011311.926 0.889 0.961 4(1S)2G 30 0.168 4(3P)4H 25 0.117 4(3P)2F 31 46 2047467.672 0.889 -0.965 5(1S)2G 38 -0.169 5(3P)4H 33 -0.117 5(3P)2F 39 25.08 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 1662762.267 1.153 -0.826 1(3P)4G 2 0.391 1(3P)4H 1 0.336 1(3P)4F 3 2 1663280.825 1.077 -0.807 1(3P)2G 6 0.413 1(3P)2H 4 -0.254 1(3P)4F 3 3 1676840.391 1.010 0.688 1(3P)4H 1 0.470 1(3P)2G 6 0.449 1(3P)2H 4 4 1677984.866 1.133 -0.703 1(3P)4F 3 -0.564 1(3P)2H 4 0.415 1(3P)4H 1 5 1678470.103 1.113 -0.548 1(3P)4F 3 0.531 1(3P)2H 4 -0.383 1(3P)4G 2 6 1700867.268 1.114 0.974 1(1D)2G 7 0.161 1(3P)4G 2 -0.101 1(3P)2G 6 7 1701125.226 0.916 0.976 1(1D)2H 5 -0.136 1(3P)2G 6 0.113 1(3P)4H 1 8 1741654.016 1.111 -0.963 1(1S)2G 8 -0.139 1(3P)4F 3 0.133 1(3P)2H 4 9 1798561.516 1.152 0.804 2(3P)4G 10 -0.412 2(3P)4H 9 -0.360 2(3P)4F 11 10 1799000.225 1.074 0.785 2(3P)2G 14 -0.434 2(3P)2H 12 0.272 2(3P)4F 11 11 1812296.952 1.016 -0.677 2(3P)4H 9 -0.492 2(3P)2G 14 -0.429 2(3P)2H 12 12 1812938.028 1.145 -0.720 2(3P)4F 11 -0.547 2(3P)2H 12 0.396 2(3P)4H 9 13 1813758.360 1.098 -0.548 2(3P)2H 12 0.498 2(3P)4F 11 0.402 2(3P)4G 10 14 1835748.753 1.111 -0.965 2(1D)2G 15 -0.148 2(3P)4G 10 -0.133 2(1D)2H 13 15 1835830.298 0.920 -0.966 2(1D)2H 13 0.133 2(1D)2G 15 0.132 2(3P)2G 14 16 1876924.538 1.111 0.963 2(1S)2G 16 0.137 2(3P)4F 11 -0.132 2(3P)2H 12 17 1880260.225 1.151 0.791 3(3P)4G 18 -0.424 3(3P)4H 17 -0.372 3(3P)4F 19 18 1880577.116 1.073 -0.774 3(3P)2G 22 0.443 3(3P)2H 20 -0.281 3(3P)4F 19 19 1881649.463 0.855 0.639 6(3P)4I 41 -0.573 6(3P)4H 42 -0.459 6(3P)2H 43 20 1881789.375 0.943 -0.756 6(3P)2H 43 0.611 6(3P)4H 42 0.233 6(1D)2G 45 25.08 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 1662776.437 1.221 -0.813 1(3P)4G 2 0.472 1(3P)4H 1 -0.266 1(3P)2H 4 2 1664382.897 1.092 0.828 1(3P)2H 4 0.505 1(3P)4H 1 0.245 1(1D)2I 3 3 1676705.133 1.169 0.701 1(3P)4H 1 0.560 1(3P)4G 2 -0.441 1(3P)2H 4 4 1698220.829 0.934 -0.970 1(1D)2I 3 0.208 1(3P)2H 4 0.129 1(3P)4H 1 5 1701168.507 1.096 -0.976 1(1D)2H 5 0.159 1(3P)4G 2 -0.123 1(3P)4H 1 6 1798563.325 1.215 0.789 2(3P)4G 7 -0.504 2(3P)4H 6 0.272 2(3P)2H 9 7 1799514.354 1.092 0.833 2(3P)2H 9 0.498 2(3P)4H 6 0.238 2(1D)2I 8 8 1812157.387 1.174 0.683 2(3P)4H 6 0.590 2(3P)4G 7 -0.429 2(3P)2H 9 9 1834157.513 0.933 0.971 2(1D)2I 8 -0.202 2(3P)2H 9 -0.127 2(3P)4H 6 10 1835859.479 1.097 0.975 2(1D)2H 10 -0.166 2(3P)4G 7 0.122 2(3P)4H 6 25.08 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 1664268.716 1.222 0.970 1(3P)4H 1 0.244 1(1D)2I 2 2 1698238.688 1.086 -0.970 1(1D)2I 2 0.244 1(3P)4H 1 3 1799400.654 1.223 0.971 2(3P)4H 3 0.238 2(1D)2I 4 4 1834165.437 1.086 -0.971 2(1D)2I 4 0.238 2(3P)4H 3 5 1880768.014 1.223 -0.972 3(3P)4H 5 -0.235 3(1D)2I 6 6 1881572.864 1.109 0.718 6(3P)4I 12 -0.449 6(3P)4H 13 -0.339 6(3P)2I 16 7 1881580.829 1.024 -0.679 6(3P)2I 16 0.463 6(3P)4K 11 0.419 6(3P)2K 14 8 1894878.422 1.008 -0.602 6(3P)4K 11 -0.546 6(3P)2I 16 -0.469 6(3P)2K 14 9 1895043.738 1.088 0.704 6(3P)4H 13 0.554 6(3P)2K 14 -0.432 6(3P)4K 11 10 1896225.000 1.077 -0.519 6(3P)4H 13 0.474 6(3P)2K 14 -0.462 6(3P)4I 12 25.08 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 1881585.472 1.147 -0.743 6(3P)4I 2 0.531 6(3P)4K 1 -0.335 6(3P)2K 4 2 1881737.360 1.066 0.820 6(3P)2K 4 0.523 6(3P)4K 1 0.232 6(1D)2L 3 3 1894883.466 1.132 0.646 6(3P)4I 2 0.642 6(3P)4K 1 -0.412 6(3P)2K 4 4 1917309.247 0.948 -0.973 6(1D)2L 3 0.195 6(3P)2K 4 0.126 6(3P)4K 1 5 1917653.291 1.071 0.973 6(1D)2K 5 -0.172 6(3P)4I 2 0.127 6(3P)4K 1 6 1934098.539 1.147 -0.741 7(3P)4I 7 0.534 7(3P)4K 6 -0.337 7(3P)2K 9 7 1934200.045 1.067 -0.820 7(3P)2K 9 -0.523 7(3P)4K 6 -0.232 7(1D)2L 8 8 1947383.925 1.133 -0.649 7(3P)4I 7 -0.640 7(3P)4K 6 0.411 7(3P)2K 9 9 1969850.917 0.949 -0.969 7(1D)2L 8 0.194 7(3P)2K 9 0.125 7(3P)4K 6 10 1970066.230 1.092 0.830 7(1D)2K 10 -0.386 8(3P)4I 12 0.279 8(3P)4K 11 25.08 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 1881742.380 1.171 0.973 6(3P)4K 1 0.232 6(1D)2L 2 2 1917314.344 1.065 -0.973 6(1D)2L 2 0.232 6(3P)4K 1 3 1934203.110 1.171 -0.973 7(3P)4K 3 -0.232 7(1D)2L 4 4 1969854.098 1.066 -0.969 7(1D)2L 4 0.231 7(3P)4K 3 -0.083 8(3P)4K 5 5 1970188.597 1.170 -0.969 8(3P)4K 5 -0.230 8(1D)2L 6 0.084 7(1D)2L 4 6 2005888.949 1.065 -0.973 8(1D)2L 6 0.231 8(3P)4K 5 KURUCZ job terminated at 5-APR-2016 10:33:00.64 Accounting information: Buffered I/O count: 148 Peak working set size: 9296 Direct I/O count: 175 Peak virtual size: 322544 Page faults: 2029 Mounted volumes: 0 Charged CPU time: 0 00:00:00.24 Elapsed time: 0 00:00:01.48