$ 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 $SETpool $SET VERIFY=NOIMAGE $ASSIGN 0401:B0401OZ.PUN FOR007 $ASSIGN 0401:H0401OZ.HAM FOR001 $ASSIGN B0401OZ.EIG FOR003 $ASSIGN 0401:EAV0401OZ.DAT FOR066 $ASSIGN POOL:B0401O15 FOR015 $ASSIGN POOL:B0401O16 FOR016 $RUN cray:LEASTE NPAR 64 NJ 8 FIRSTJ 0.5 1 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 2 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 3 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 4 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 5 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 6 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 7 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 8 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 9 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 A p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 B p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 C p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 D p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 E p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 F p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 G p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 H p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 I p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 J p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 K p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 L p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 M p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 N p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 O p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 P p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 Q p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 R p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 S p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 T p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 U p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 V p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 W p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 0.5 1(2P)2P 1 1.5 1(2P)2P 1 TOTAL 2 11 11 9 9 7 7 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64 11 1 0 11 22 31 40 47 54 59 64 64 64 64 64 64 64 64 64 64 64 64 64 64 64 0 1Kramida, A.E. 2005. Physica Scripta 72, 309-319. 2 3Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2014). NIST Atomic Spectra Database (ver. 5.2) 4 physics.nist.gov/asd 5 6 7 8 9 0 0 0 0 0.300 1.500 2 1.0 60 100 110 80 70 50 20 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1.0 11 11 9 9 7 7 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.01 1s2 2p 1s2 3p 1s2 4p 1s2 5p 1s2 6p 1s2 7p 1s2 8p 1s2 9p 1s2 10p 1s2 11p 1s2 12p 1s2 4f 1s2 5f 1s2 6f 1s2 7f 1s2 8f 1s2 9f 1s2 10f 1s2 11f 1s2 12f 1s2 6h 1s2 7h 1s2 8h 1s2 9h 1s2 10h 1s2 11h 1s2 12h 1s2 8k 1s2 9k 1s2 10k 1s2 11k 1s2 12k SENORITY MIXING CORRECTIONS 0 0.5 31928.744 1s2.2p 2P 1s2.2p 2P 0 0.5 96495.360 1s2.3p 2P 1s2.3p 2P 0 0.5 118760.51 1s2.4p 2P 1s2.4p 2P 0 0.5 128971.62 1s2.5p 2P 1s2.5p 2P 0 0.5 134485.37 1s2.6p 2P 1s2.6p 2P 0 0.5 137795.97 R 1s2.7p 2P 1s2.7p 2P 0 0.5 139938.08 R 1s2.8p 2P 1s2.8p 2P 0 0.5 141403.24 R 1s2.9p 2P 1s2.9p 2P 0 0.5 142449.30 R 1s2.10p 2P 1s2.10p 2P 0 -1.0 0 1.5 31935.320 1s2.2p 2P 1s2.2p 2P 0 1.5 96497.288 1s2.3p 2P 1s2.3p 2P 0 1.5 118761.32 1s2.4p 2P 1s2.4p 2P 0 1.5 128972.05 1s2.5p 2P 1s2.5p 2P 0 1.5 134485.61 1s2.6p 2P 1s2.6p 2P 0 1.5 137796.12 R 1s2.7p 2P 1s2.7p 2P 0 1.5 139938.18 R 1s2.8p 2P 1s2.8p 2P 0 1.5 141403.31 R 1s2.9p 2P 1s2.9p 2P 0 1.5 142449.35 R 1s2.10p 2P 1s2.10p 2P 0 -1.0 0 2.5 119446.59 1s2.4f 2F 1s2.4f 2F 0 2.5 129323.85 1s2.5f 2F 1s2.5f 2F 0 2.5 134689.20 1s2.6f 2F 1s2.6f 2F 0 2.5 137924.31 1s2.7f 2F 1s2.7f 2F 0 2.5 140024.12 P 1s2.8f 2F 1s2.8f 2F 0 2.5 141463.65 P 1s2.9f 2F 1s2.9f 2F 0 2.5 142493.33 P 1s2.10f 2F 1s2.10f 2F 0 -1.0 0 3.5 119446.72 1s2.4f 2F 1s2.4f 2F 0 3.5 129323.92 1s2.5f 2F 1s2.5f 2F 0 3.5 134689.23 1s2.6f 2F 1s2.6f 2F 0 3.5 137924.31 1s2.7f 2F 1s2.7f 2F 0 3.5 140024.12 P 1s2.8f 2F 1s2.8f 2F 0 3.5 141463.65 P 1s2.9f 2F 1s2.9f 2F 0 3.5 142493.33 P 1s2.10f 2F 1s2.10f 2F 0 -1.0 0 4.5 134690.45 P 1s2.6h 2H 1s2.6h 2H 0 4.5 137925.13 1s2.7h 2H 1s2.7h 2H 0 4.5 140024.70 1s2.8h 2H 1s2.8h 2H 0 4.5 141464.02 P 1s2.9h 2H 1s2.9h 2H 0 4.5 142493.60 P 1s2.10h 2H 1s2.10h 2H 0 -1.0 0 5.5 134690.45 P 1s2.6h 2H 1s2.6h 2H 0 5.5 137925.13 1s2.7h 2H 1s2.7h 2H 0 5.5 140024.70 1s2.8h 2H 1s2.8h 2H 0 5.5 141464.02 P 1s2.9h 2H 1s2.9h 2H 0 5.5 142493.60 P 1s2.10h 2H 1s2.10h 2H 0 -1.0 0 -1.0 0 -1.0 64 0.1 21 LEAST SQUARES 1 1 EAV 31933.0 0.0 33015.3 1.000 0 -2940.0 0 1s2 2p 2 1 ZETA 1 4.0 0.0 4.0 FIXEDHF 1.000 0 0.0 0 3 2 EAV 96496.6 0.0 99127.5 1.000 0 -2940.0 0 1s2 3p 4 2 ZETA 1 1.2 0.0 1.2 FIXEDHF 1.000 0 0.0 0 5 3 EAV 118761.0 0.0 121595.7 1.000 0 -2940.0 0 1s2 4p 6 3 ZETA 1 0.5 0.0 0.5 FIXEDHF 1.000 0 0.0 0 7 4 EAV 128971.9 0.0 131864.4 1.000 0 -2940.0 0 1s2 5p 8 4 ZETA 1 0.3 0.0 0.3 FIXEDHF 1.000 0 0.0 0 9 5 EAV 134485.5 0.0 137400.5 1.000 0 -2940.0 0 1s2 6p 10 5 ZETA 1 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 11 6 EAV 137796.1 0.0 140721.9 1.000 0 -2940.0 0 1s2 7p 12 6 ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 13 7 EAV 139938.2 0.0 142869.8 1.000 0 -2940.0 0 1s2 8p 14 7 ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 15 8 EAV 141403.3 0.0 144338.5 1.000 0 -2940.0 0 1s2 9p 16 8 ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 17 9 EAV 142449.3 0.0 145386.6 1.000 0 -2940.0 0 1s2 10p 18 9 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 19 A EAV 143220.8 0.0 146160.8 FIXEDHF 1.000 0 -2940.0 0 1s2 11p 20 A ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 21 B EAV 143808.8 0.0 146748.8 FIXEDHF 1.000 0 -2940.0 0 1s2 12p 22 B ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 23 C EAV 119446.7 0.0 122383.1 1.000 0 -2943.0 0 1s2 4f 24 C ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 25 D EAV 129323.9 0.0 132261.5 1.000 0 -2943.0 0 1s2 5f 26 D ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 27 E EAV 134689.2 0.0 137628.5 1.000 0 -2943.0 0 1s2 6f 28 E ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 29 F EAV 137924.3 0.0 140864.8 1.000 0 -2943.0 0 1s2 7f 30 F ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 31 G EAV 140024.1 0.0 142965.2 1.000 0 -2943.0 0 1s2 8f 32 G ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 33 H EAV 141463.6 0.0 144405.3 1.000 0 -2943.0 0 1s2 9f 34 H ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 35 I EAV 142493.3 0.0 145435.2 1.000 0 -2943.0 0 1s2 10f 36 I ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 37 J EAV 143254.3 0.0 146197.3 FIXEDHF 1.000 0 -2943.0 0 1s2 11f 38 J ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 39 K EAV 143833.9 0.0 146776.9 FIXEDHF 1.000 0 -2943.0 0 1s2 12f 40 K ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 41 L EAV 134690.5 0.0 137632.8 1.000 0 -2943.0 0 1s2 6h 42 L ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 43 M EAV 137925.1 0.0 140867.7 1.000 0 -2943.0 0 1s2 7h 44 M ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 45 N EAV 140024.7 0.0 142967.2 1.000 0 -2943.0 0 1s2 8h 46 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 47 O EAV 141464.0 0.0 144406.7 1.000 0 -2943.0 0 1s2 9h 48 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 49 P EAV 142493.6 0.0 145436.3 1.000 0 -2943.0 0 1s2 10h 50 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 51 Q EAV 143255.2 0.0 146198.2 FIXEDHF 1.000 0 -2943.0 0 1s2 11h 52 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 53 R EAV 143834.6 0.0 146777.6 FIXEDHF 1.000 0 -2943.0 0 1s2 12h 54 R ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 55 S EAV 140024.3 0.0 142967.3 FIXEDHF 1.000 0 -2943.0 0 1s2 8k 56 S ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 57 T EAV 141463.7 0.0 144406.7 FIXEDHF 1.000 0 -2943.0 0 1s2 9k 58 T ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 59 U EAV 142493.4 0.0 145436.4 FIXEDHF 1.000 0 -2943.0 0 1s2 10k 60 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 61 V EAV 143255.2 0.0 146198.2 FIXEDHF 1.000 0 -2943.0 0 1s2 11k 62 V ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 63 W EAV 143834.6 0.0 146777.6 FIXEDHF 1.000 0 -2943.0 0 1s2 12k 64 W ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 4.01 J 0.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 31928.744 31929.000 0.3 0.666 1s2.2p 2P 1.000 1(2P)2P 1 2 96495.360 96495.400 0.0 0.666 1s2.3p 2P 1.000 2(2P)2P 2 3 118760.51 118760.500 0.0 0.666 1s2.4p 2P 1.000 3(2P)2P 3 4 128971.62 128971.600 0.0 0.666 1s2.5p 2P 1.000 4(2P)2P 4 5 134485.37 134485.300 -0.1 0.666 1s2.6p 2P 1.000 5(2P)2P 5 6 137795.97 R 137796.000 0.0 0.666 1s2.7p 2P 1.000 6(2P)2P 6 7 139938.08 R 139938.100 0.0 0.666 1s2.8p 2P 1.000 7(2P)2P 7 8 141403.24 R 141403.200 0.0 0.666 1s2.9p 2P 1.000 8(2P)2P 8 9 142449.30 R 142449.300 0.0 0.666 1s2.10p 2P 1.000 9(2P)2P 9 10 143220.800 0.666 1.000 A(2P)2P 10 11 143808.800 0.666 1.000 B(2P)2P 11 4.01 J 1.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 31935.320 31935.000 -0.3 1.334 1s2.2p 2P 1.000 1(2P)2P 1 2 96497.288 96497.200 -0.1 1.334 1s2.3p 2P 1.000 2(2P)2P 2 3 118761.32 118761.250 -0.1 1.334 1s2.4p 2P 1.000 3(2P)2P 3 4 128972.05 128972.050 0.0 1.334 1s2.5p 2P 1.000 4(2P)2P 4 5 134485.61 134485.600 0.0 1.334 1s2.6p 2P 1.000 5(2P)2P 5 6 137796.12 R 137796.150 0.0 1.334 1s2.7p 2P 1.000 6(2P)2P 6 7 139938.18 R 139938.250 0.1 1.334 1s2.8p 2P 1.000 7(2P)2P 7 8 141403.31 R 141403.350 0.0 1.334 1s2.9p 2P 1.000 8(2P)2P 8 9 142449.35 R 142449.300 -0.1 1.334 1s2.10p 2P 1.000 9(2P)2P 9 10 143220.800 1.334 1.000 A(2P)2P 10 11 143808.800 1.334 1.000 B(2P)2P 11 4.01 J 2.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 119446.59 119446.700 0.1 0.857 1s2.4f 2F 1.000 C(2F)2F 1 2 129323.85 129323.900 0.0 0.857 1s2.5f 2F 1.000 D(2F)2F 2 3 134689.20 134689.200 0.0 0.857 1s2.6f 2F 1.000 E(2F)2F 3 4 137924.31 137924.300 0.0 0.857 1s2.7f 2F 1.000 F(2F)2F 4 5 140024.12 P 140024.100 0.0 0.857 1s2.8f 2F 1.000 G(2F)2F 5 6 141463.65 P 141463.600 0.0 0.857 1s2.9f 2F 1.000 H(2F)2F 6 7 142493.33 P 142493.300 0.0 0.857 1s2.10f 2F 1.000 I(2F)2F 7 8 143254.300 0.857 1.000 J(2F)2F 8 9 143833.900 0.857 1.000 K(2F)2F 9 4.01 J 3.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 119446.72 119446.700 0.0 1.143 1s2.4f 2F 1.000 C(2F)2F 1 2 129323.92 129323.900 0.0 1.143 1s2.5f 2F 1.000 D(2F)2F 2 3 134689.23 134689.200 0.0 1.143 1s2.6f 2F 1.000 E(2F)2F 3 4 137924.31 137924.300 0.0 1.143 1s2.7f 2F 1.000 F(2F)2F 4 5 140024.12 P 140024.100 0.0 1.143 1s2.8f 2F 1.000 G(2F)2F 5 6 141463.65 P 141463.600 0.0 1.143 1s2.9f 2F 1.000 H(2F)2F 6 7 142493.33 P 142493.300 0.0 1.143 1s2.10f 2F 1.000 I(2F)2F 7 8 143254.300 1.143 1.000 J(2F)2F 8 9 143833.900 1.143 1.000 K(2F)2F 9 4.01 J 4.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 134690.45 P 134690.500 0.0 0.909 1s2.6h 2H 1.000 L(2H)2H 1 2 137925.13 137925.100 0.0 0.909 1s2.7h 2H 1.000 M(2H)2H 2 3 140024.70 140024.700 0.0 0.909 1s2.8h 2H 1.000 N(2H)2H 3 4 141464.02 P 141464.000 0.0 0.909 1s2.9h 2H 1.000 O(2H)2H 4 5 142493.60 P 142493.600 0.0 0.909 1s2.10h 2H 1.000 P(2H)2H 5 6 143255.200 0.909 1.000 Q(2H)2H 6 7 143834.600 0.909 1.000 R(2H)2H 7 4.01 J 5.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 134690.45 P 134690.500 0.0 1.091 1s2.6h 2H 1.000 L(2H)2H 1 2 137925.13 137925.100 0.0 1.091 1s2.7h 2H 1.000 M(2H)2H 2 3 140024.70 140024.700 0.0 1.091 1s2.8h 2H 1.000 N(2H)2H 3 4 141464.02 P 141464.000 0.0 1.091 1s2.9h 2H 1.000 O(2H)2H 4 5 142493.60 P 142493.600 0.0 1.091 1s2.10h 2H 1.000 P(2H)2H 5 6 143255.200 1.091 1.000 Q(2H)2H 6 7 143834.600 1.091 1.000 R(2H)2H 7 4.01 J 6.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 140024.300 0.933 1.000 S(2K)2K 1 2 141463.700 0.933 1.000 T(2K)2K 2 3 142493.400 0.933 1.000 U(2K)2K 3 4 143255.200 0.933 1.000 V(2K)2K 4 5 143834.600 0.933 1.000 W(2K)2K 5 4.01 J 7.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 140024.300 1.067 1.000 S(2K)2K 1 2 141463.700 1.067 1.000 T(2K)2K 2 3 142493.400 1.067 1.000 U(2K)2K 3 4 143255.200 1.067 1.000 V(2K)2K 4 5 143834.600 1.067 1.000 W(2K)2K 5 4.01 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2p 1 1 EAV 31933.0 0.1 0.0 31933.0 33015.3 0.000 1.000 0 -2940.0 0 2 1 ZETA 1 4.0 0.0 0.0 4.0 4.0 1.000 FIXEDHF 1.000 0 0.0 0 1s2 3p 3 2 EAV 96496.6 0.1 0.0 96496.6 99127.5 0.000 1.000 0 -2940.0 0 4 2 ZETA 1 1.2 0.0 0.0 1.2 1.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 4p 5 3 EAV 118761.0 0.1 0.0 118761.0 121595.7 0.000 1.000 0 -2940.0 0 6 3 ZETA 1 0.5 0.0 0.0 0.5 0.5 1.000 FIXEDHF 1.000 0 0.0 0 1s2 5p 7 4 EAV 128971.9 0.1 0.0 128971.9 131864.4 0.000 1.000 0 -2940.0 0 8 4 ZETA 1 0.3 0.0 0.0 0.3 0.3 1.000 FIXEDHF 1.000 0 0.0 0 1s2 6p 9 5 EAV 134485.5 0.1 0.0 134485.5 137400.5 0.000 1.000 0 -2940.0 0 10 5 ZETA 1 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 7p 11 6 EAV 137796.1 0.1 0.0 137796.1 140721.9 0.000 1.000 0 -2940.0 0 12 6 ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 8p 13 7 EAV 139938.2 0.1 0.0 139938.2 142869.8 0.000 1.000 0 -2940.0 0 14 7 ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 9p 15 8 EAV 141403.3 0.1 0.0 141403.3 144338.5 0.000 1.000 0 -2940.0 0 16 8 ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 10p 17 9 EAV 142449.3 0.1 0.0 142449.3 145386.6 0.000 1.000 0 -2940.0 0 18 9 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11p 19 A EAV 143220.8 0.0 0.0 143220.8 146160.8 0.000 FIXEDHF 1.000 0 -2940.0 0 20 A ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12p 21 B EAV 143808.8 0.0 0.0 143808.8 146748.8 0.000 FIXEDHF 1.000 0 -2940.0 0 22 B ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 4f 23 C EAV 119446.7 0.1 0.0 119446.7 122383.1 0.000 1.000 0 -2943.0 0 24 C ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5f 25 D EAV 129323.9 0.1 0.0 129323.9 132261.5 0.000 1.000 0 -2943.0 0 26 D ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6f 27 E EAV 134689.2 0.1 0.0 134689.2 137628.5 0.000 1.000 0 -2943.0 0 28 E ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7f 29 F EAV 137924.3 0.1 0.0 137924.3 140864.8 0.000 1.000 0 -2943.0 0 30 F ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8f 31 G EAV 140024.1 0.1 0.0 140024.1 142965.2 0.000 1.000 0 -2943.0 0 32 G ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9f 33 H EAV 141463.6 0.1 0.0 141463.6 144405.3 0.000 1.000 0 -2943.0 0 34 H ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10f 35 I EAV 142493.3 0.1 0.0 142493.3 145435.2 0.000 1.000 0 -2943.0 0 36 I ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11f 37 J EAV 143254.3 0.0 0.0 143254.3 146197.3 0.000 FIXEDHF 1.000 0 -2943.0 0 38 J ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12f 39 K EAV 143833.9 0.0 0.0 143833.9 146776.9 0.000 FIXEDHF 1.000 0 -2943.0 0 40 K ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6h 41 L EAV 134690.5 0.1 0.0 134690.5 137632.8 0.000 1.000 0 -2943.0 0 42 L ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7h 43 M EAV 137925.1 0.1 0.0 137925.1 140867.7 0.000 1.000 0 -2943.0 0 44 M ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8h 45 N EAV 140024.7 0.1 0.0 140024.7 142967.2 0.000 1.000 0 -2943.0 0 46 N ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9h 47 O EAV 141464.0 0.1 0.0 141464.0 144406.7 0.000 1.000 0 -2943.0 0 48 O ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10h 49 P EAV 142493.6 0.1 0.0 142493.6 145436.3 0.000 1.000 0 -2943.0 0 50 P ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11h 51 Q EAV 143255.2 0.0 0.0 143255.2 146198.2 0.000 FIXEDHF 1.000 0 -2943.0 0 52 Q ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12h 53 R EAV 143834.6 0.0 0.0 143834.6 146777.6 0.000 FIXEDHF 1.000 0 -2943.0 0 54 R ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8k 55 S EAV 140024.3 0.0 0.0 140024.3 142967.3 0.000 FIXEDHF 1.000 0 -2943.0 0 56 S ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9k 57 T EAV 141463.7 0.0 0.0 141463.7 144406.7 0.000 FIXEDHF 1.000 0 -2943.0 0 58 T ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10k 59 U EAV 142493.4 0.0 0.0 142493.4 145436.4 0.000 FIXEDHF 1.000 0 -2943.0 0 60 U ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11k 61 V EAV 143255.2 0.0 0.0 143255.2 146198.2 0.000 FIXEDHF 1.000 0 -2943.0 0 62 V ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12k 63 W EAV 143834.6 0.0 0.0 143834.6 146777.6 0.000 FIXEDHF 1.000 0 -2943.0 0 64 W ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 STANDARD DEVIATION 0.1 21 FREE ITERATION 1 KURUCZ job terminated at 6-MAY-2015 21:10:40.89 Accounting information: Buffered I/O count: 174 Peak working set size: 9776 Direct I/O count: 197 Peak virtual size: 575904 Page faults: 2090 Mounted volumes: 0 Charged CPU time: 0 00:00:00.18 Elapsed time: 0 00:00:01.65