$ 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 0300:B0300O7.PUN FOR007 $ASSIGN 0300:H0300Oz.HAM FOR001 $ASSIGN B0300O7.EIG FOR003 $ASSIGN 0300:EAV0300O7.DAT FOR066 $ASSIGN POOL:B0300O15 FOR015 $ASSIGN POOL:B0300O16 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 17Li 2levels below 40438 3Radziemski, L.J., Engleman Jr., R., and Brault, J.W. 1995. 4 Phys. Rev. A52, 4462-4470. 5 6levels above 40438 assuming 7Li = Li+0.04 cm-1 (at limit it is 0.0045cm-1) 7 Johansson, I. 1958. Arkiv fur Fysik 15, 169-179. 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 3.00 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 14903.648 1s2.2p 2P 1s2.2p 2P 0 0.5 30925.553 1s2.3p 2P 1s2.3p 2P 0 0.5 36469.754 1s2.4p 2P 1s2.4p 2P 0 0.5 39015.699 1s2.5p 2P 1s2.5p 2P 0 0.5 40391.283 1s2.6p 2P 1s2.6p 2P 0 0.5 41217.39 1s2.7p 2P 1s2.7p 2P 0 0.5 41752.46 R 1s2.8p 2P 1s2.8p 2P 0 0.5 42118.29 R 1s2.9p 2P 1s2.9p 2P 0 0.5 42379.53 R 1s2.10p 2P 1s2.10p 2P 0 0.5 42572.55 R 1s2.11p 2P 1s2.11p 2P 0 0.5 42719.18 R 1s2.12p 2P 1s2.12p 2P 0 1.5 14903.983 1s2.2p 2P 1s2.2p 2P 0 1.5 30925.649 1s2.3p 2P 1s2.3p 2P 0 1.5 36469.794 1s2.4p 2P 1s2.4p 2P 0 1.5 39015.720 1s2.5p 2P 1s2.5p 2P 0 1.5 40391.295 1s2.6p 2P 1s2.6p 2P 0 1.5 41217.39 1s2.7p 2P 1s2.7p 2P 0 1.5 41752.46 R 1s2.8p 2P 1s2.8p 2P 0 1.5 42118.29 R 1s2.9p 2P 1s2.9p 2P 0 1.5 42379.53 R 1s2.10p 2P 1s2.10p 2P 0 1.5 42572.55 R 1s2.11p 2P 1s2.11p 2P 0 1.5 42719.18 R 1s2.12p 2P 1s2.12p 2P 0 2.5 36628.329 1s2.4f 2F 1s2.4f 2F 0 2.5 39097.499 1s2.5f 2F 1s2.5f 2F 0 2.5 40438.90 1s2.6f 2F 1s2.6f 2F 0 2.5 41247.69 1s2.7f 2F 1s2.7f 2F 0 2.5 41772.62 1s2.8f 2F 1s2.8f 2F 0 2.5 42132.47 1s2.9f 2F 1s2.9f 2F 0 2.5 42389.81 P 1s2.10f 2F 1s2.10f 2F 0 2.5 42580.25 P 1s2.11f 2F 1s2.11f 2F 0 2.5 42725.11 P 1s2.12f 2F 1s2.12f 2F 0 3.5 36628.336 1s2.4f 2F 1s2.4f 2F 0 3.5 39097.503 1s2.5f 2F 1s2.5f 2F 0 3.5 40438.90 1s2.6f 2F 1s2.6f 2F 0 3.5 41247.69 1s2.7f 2F 1s2.7f 2F 0 3.5 41772.62 1s2.8f 2F 1s2.8f 2F 0 3.5 42132.47 1s2.9f 2F 1s2.9f 2F 0 3.5 42389.81 P 1s2.10f 2F 1s2.10f 2F 0 3.5 42580.25 P 1s2.11f 2F 1s2.11f 2F 0 3.5 42725.11 P 1s2.12f 2F 1s2.12f 2F 0 4.5 40439.11 P 1s2.6h 2H 1s2.6h 2H 0 4.5 41247.78 P 1s2.7h 2H 1s2.7h 2H 0 4.5 41772.63 P 1s2.8h 2H 1s2.8h 2H 0 4.5 42132.46 P 1s2.9h 2H 1s2.9h 2H 0 4.5 42389.81 P 1s2.10h 2H 1s2.10h 2H 0 4.5 42580.29 P 1s2.11h 2H 1s2.11h 2H 0 4.5 42725.15 P 1s2.12h 2H 1s2.12h 2H 0 5.5 40439.11 P 1s2.6h 2H 1s2.6h 2H 0 5.5 41247.78 P 1s2.7h 2H 1s2.7h 2H 0 5.5 41772.63 P 1s2.8h 2H 1s2.8h 2H 0 5.5 42132.46 P 1s2.9h 2H 1s2.9h 2H 0 5.5 42389.81 P 1s2.10h 2H 1s2.10h 2H 0 5.5 42580.29 P 1s2.11h 2H 1s2.11h 2H 0 5.5 42725.15 P 1s2.12h 2H 1s2.12h 2H 0 6.5 41772.63 P 1s2.8k 2K 1s2.8k 2K 0 6.5 42132.46 P 1s2.9k 2K 1s2.9k 2K 0 6.5 42389.81 P 1s2.10k 2K 1s2.10k 2K 0 6.5 42580.29 P 1s2.11k 2K 1s2.11k 2K 0 6.5 42725.15 P 1s2.12k 2K 1s2.12k 2K 0 7.5 41772.63 P 1s2.8k 2K 1s2.8k 2K 0 7.5 42132.46 P 1s2.9k 2K 1s2.9k 2K 0 7.5 42389.81 P 1s2.10k 2K 1s2.10k 2K 0 7.5 42580.29 P 1s2.11k 2K 1s2.11k 2K 0 7.5 42725.15 P 1s2.12k 2K 1s2.12k 2K 64 0.0 32 LEAST SQUARES 1 1 EAV 14903.9 0.0 16025.4 1.000 0 0.0 0 1s2 2p 2 1 ZETA 1 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 3 2 EAV 30925.6 0.0 32612.0 1.000 0 -1875.0 0 1s2 3p 4 2 ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 5 3 EAV 36469.8 0.0 38271.3 1.000 0 -1875.0 0 1s2 4p 6 3 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 7 4 EAV 39015.7 0.0 40855.0 1.000 0 -1875.0 0 1s2 5p 8 4 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 9 5 EAV 40391.3 0.0 42246.4 1.000 0 -1875.0 0 1s2 6p 10 5 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 11 6 EAV 41217.3 0.0 43080.5 1.000 0 -1875.0 0 1s2 7p 12 6 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 13 7 EAV 41752.4 0.0 43619.5 1.000 0 -1875.0 0 1s2 8p 14 7 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 15 8 EAV 42118.3 0.0 43987.8 1.000 0 -1875.0 0 1s2 9p 16 8 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 17 9 EAV 42379.5 0.0 44250.6 1.000 0 -1875.0 0 1s2 10p 18 9 ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 19 A EAV 42572.5 0.0 44444.7 1.000 0 -1875.0 0 1s2 11p 20 A ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 21 B EAV 42719.1 0.0 44592.0 1.000 0 -1875.0 0 1s2 12p 22 B ZETA 1 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 23 C EAV 36628.3 0.0 38503.1 1.000 0 -1875.0 0 1s2 4f 24 C ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 25 D EAV 39097.5 0.0 40972.3 1.000 0 -1875.0 0 1s2 5f 26 D ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 27 E EAV 40438.9 0.0 42313.7 1.000 0 -1875.0 0 1s2 6f 28 E ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 29 F EAV 41247.7 0.0 43122.6 1.000 0 -1875.0 0 1s2 7f 30 F ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 31 G EAV 41772.6 0.0 43647.5 1.000 0 -1875.0 0 1s2 8f 32 G ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 33 H EAV 42132.4 0.0 44007.4 1.000 0 -1875.0 0 1s2 9f 34 H ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 35 I EAV 42389.8 0.0 44264.9 1.000 0 -1875.0 0 1s2 10f 36 I ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 37 J EAV 42580.2 0.0 44455.4 1.000 0 -1875.0 0 1s2 11f 38 J ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 39 K EAV 42725.1 0.0 44600.2 1.000 0 -1875.0 0 1s2 12f 40 K ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 41 L EAV 40439.1 0.0 42314.1 1.000 0 -1875.0 0 1s2 6h 42 L ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 43 M EAV 41247.7 0.0 43122.8 1.000 0 -1875.0 0 1s2 7h 44 M ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 45 N EAV 41772.6 0.0 43647.7 1.000 0 -1875.0 0 1s2 8h 46 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 47 O EAV 42132.4 0.0 44007.6 1.000 0 -1875.0 0 1s2 9h 48 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 49 P EAV 42389.8 0.0 44265.0 1.000 0 -1875.0 0 1s2 10h 50 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 51 Q EAV 42580.3 0.0 44455.4 1.000 0 -1875.0 0 1s2 11h 52 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 53 R EAV 42725.1 0.0 44600.3 1.000 0 -1875.0 0 1s2 12h 54 R ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 55 S EAV 41772.6 0.0 43647.7 1.000 0 -1875.0 0 1s2 8k 56 S ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 57 T EAV 42132.4 0.0 44007.6 1.000 0 -1875.0 0 1s2 9k 58 T ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 59 U EAV 42389.8 0.0 44265.0 1.000 0 -1875.0 0 1s2 10k 60 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 61 V EAV 42580.3 0.0 44455.4 1.000 0 -1875.0 0 1s2 11k 62 V ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 63 W EAV 42725.1 0.0 44600.3 1.000 0 -1875.0 0 1s2 12k 64 W ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 3.00 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 14903.648 14903.700 0.1 0.666 1s2.2p 2P 1.000 1(2P)2P 1 2 30925.553 30925.500 -0.1 0.666 1s2.3p 2P 1.000 2(2P)2P 2 3 36469.754 36469.800 0.0 0.666 1s2.4p 2P 1.000 3(2P)2P 3 4 39015.699 39015.700 0.0 0.666 1s2.5p 2P 1.000 4(2P)2P 4 5 40391.283 40391.300 0.0 0.666 1s2.6p 2P 1.000 5(2P)2P 5 6 41217.39 41217.300 -0.1 0.666 1s2.7p 2P 1.000 6(2P)2P 6 7 41752.46 R 41752.400 -0.1 0.666 1s2.8p 2P 1.000 7(2P)2P 7 8 42118.29 R 42118.300 0.0 0.666 1s2.9p 2P 1.000 8(2P)2P 8 9 42379.53 R 42379.500 0.0 0.666 1s2.10p 2P 1.000 9(2P)2P 9 10 42572.55 R 42572.500 -0.1 0.666 1s2.11p 2P 1.000 A(2P)2P 10 11 42719.18 R 42719.100 -0.1 0.666 1s2.12p 2P 1.000 B(2P)2P 11 3.00 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 14903.983 14904.000 0.0 1.334 1s2.2p 2P 1.000 1(2P)2P 1 2 30925.649 30925.650 0.0 1.334 1s2.3p 2P 1.000 2(2P)2P 2 3 36469.794 36469.800 0.0 1.334 1s2.4p 2P 1.000 3(2P)2P 3 4 39015.720 39015.700 0.0 1.334 1s2.5p 2P 1.000 4(2P)2P 4 5 40391.295 40391.300 0.0 1.334 1s2.6p 2P 1.000 5(2P)2P 5 6 41217.39 41217.300 -0.1 1.334 1s2.7p 2P 1.000 6(2P)2P 6 7 41752.46 R 41752.400 -0.1 1.334 1s2.8p 2P 1.000 7(2P)2P 7 8 42118.29 R 42118.300 0.0 1.334 1s2.9p 2P 1.000 8(2P)2P 8 9 42379.53 R 42379.500 0.0 1.334 1s2.10p 2P 1.000 9(2P)2P 9 10 42572.55 R 42572.500 -0.1 1.334 1s2.11p 2P 1.000 A(2P)2P 10 11 42719.18 R 42719.100 -0.1 1.334 1s2.12p 2P 1.000 B(2P)2P 11 3.00 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 36628.329 36628.300 0.0 0.857 1s2.4f 2F 1.000 C(2F)2F 1 2 39097.499 39097.500 0.0 0.857 1s2.5f 2F 1.000 D(2F)2F 2 3 40438.90 40438.900 0.0 0.857 1s2.6f 2F 1.000 E(2F)2F 3 4 41247.69 41247.700 0.0 0.857 1s2.7f 2F 1.000 F(2F)2F 4 5 41772.62 41772.600 0.0 0.857 1s2.8f 2F 1.000 G(2F)2F 5 6 42132.47 42132.400 -0.1 0.857 1s2.9f 2F 1.000 H(2F)2F 6 7 42389.81 P 42389.800 0.0 0.857 1s2.10f 2F 1.000 I(2F)2F 7 8 42580.25 P 42580.200 -0.1 0.857 1s2.11f 2F 1.000 J(2F)2F 8 9 42725.11 P 42725.100 0.0 0.857 1s2.12f 2F 1.000 K(2F)2F 9 3.00 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 36628.336 36628.300 0.0 1.143 1s2.4f 2F 1.000 C(2F)2F 1 2 39097.503 39097.500 0.0 1.143 1s2.5f 2F 1.000 D(2F)2F 2 3 40438.90 40438.900 0.0 1.143 1s2.6f 2F 1.000 E(2F)2F 3 4 41247.69 41247.700 0.0 1.143 1s2.7f 2F 1.000 F(2F)2F 4 5 41772.62 41772.600 0.0 1.143 1s2.8f 2F 1.000 G(2F)2F 5 6 42132.47 42132.400 -0.1 1.143 1s2.9f 2F 1.000 H(2F)2F 6 7 42389.81 P 42389.800 0.0 1.143 1s2.10f 2F 1.000 I(2F)2F 7 8 42580.25 P 42580.200 -0.1 1.143 1s2.11f 2F 1.000 J(2F)2F 8 9 42725.11 P 42725.100 0.0 1.143 1s2.12f 2F 1.000 K(2F)2F 9 3.00 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 40439.11 P 40439.100 0.0 0.909 1s2.6h 2H 1.000 L(2H)2H 1 2 41247.78 P 41247.700 -0.1 0.909 1s2.7h 2H 1.000 M(2H)2H 2 3 41772.63 P 41772.600 0.0 0.909 1s2.8h 2H 1.000 N(2H)2H 3 4 42132.46 P 42132.400 -0.1 0.909 1s2.9h 2H 1.000 O(2H)2H 4 5 42389.81 P 42389.800 0.0 0.909 1s2.10h 2H 1.000 P(2H)2H 5 6 42580.29 P 42580.300 0.0 0.909 1s2.11h 2H 1.000 Q(2H)2H 6 7 42725.15 P 42725.100 -0.1 0.909 1s2.12h 2H 1.000 R(2H)2H 7 3.00 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 40439.11 P 40439.100 0.0 1.091 1s2.6h 2H 1.000 L(2H)2H 1 2 41247.78 P 41247.700 -0.1 1.091 1s2.7h 2H 1.000 M(2H)2H 2 3 41772.63 P 41772.600 0.0 1.091 1s2.8h 2H 1.000 N(2H)2H 3 4 42132.46 P 42132.400 -0.1 1.091 1s2.9h 2H 1.000 O(2H)2H 4 5 42389.81 P 42389.800 0.0 1.091 1s2.10h 2H 1.000 P(2H)2H 5 6 42580.29 P 42580.300 0.0 1.091 1s2.11h 2H 1.000 Q(2H)2H 6 7 42725.15 P 42725.100 -0.1 1.091 1s2.12h 2H 1.000 R(2H)2H 7 3.00 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 41772.63 P 41772.600 0.0 0.933 1s2.8k 2K 1.000 S(2K)2K 1 2 42132.46 P 42132.400 -0.1 0.933 1s2.9k 2K 1.000 T(2K)2K 2 3 42389.81 P 42389.800 0.0 0.933 1s2.10k 2K 1.000 U(2K)2K 3 4 42580.29 P 42580.300 0.0 0.933 1s2.11k 2K 1.000 V(2K)2K 4 5 42725.15 P 42725.100 -0.1 0.933 1s2.12k 2K 1.000 W(2K)2K 5 3.00 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 41772.63 P 41772.600 0.0 1.067 1s2.8k 2K 1.000 S(2K)2K 1 2 42132.46 P 42132.400 -0.1 1.067 1s2.9k 2K 1.000 T(2K)2K 2 3 42389.81 P 42389.800 0.0 1.067 1s2.10k 2K 1.000 U(2K)2K 3 4 42580.29 P 42580.300 0.0 1.067 1s2.11k 2K 1.000 V(2K)2K 4 5 42725.15 P 42725.100 -0.1 1.067 1s2.12k 2K 1.000 W(2K)2K 5 3.00 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2p 1 1 EAV 14903.9 0.0 0.0 14903.9 16025.4 0.000 1.000 0 0.0 0 2 1 ZETA 1 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 3p 3 2 EAV 30925.6 0.0 0.0 30925.6 32612.0 0.000 1.000 0 -1875.0 0 4 2 ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 4p 5 3 EAV 36469.8 0.0 0.0 36469.8 38271.3 0.000 1.000 0 -1875.0 0 6 3 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5p 7 4 EAV 39015.7 0.0 0.0 39015.7 40855.0 0.000 1.000 0 -1875.0 0 8 4 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6p 9 5 EAV 40391.3 0.0 0.0 40391.3 42246.4 0.000 1.000 0 -1875.0 0 10 5 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7p 11 6 EAV 41217.3 0.0 0.1 41217.4 43080.5 0.000 1.000 0 -1875.0 0 12 6 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8p 13 7 EAV 41752.4 0.0 0.1 41752.5 43619.5 0.000 1.000 0 -1875.0 0 14 7 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9p 15 8 EAV 42118.3 0.0 0.0 42118.3 43987.8 0.000 1.000 0 -1875.0 0 16 8 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10p 17 9 EAV 42379.5 0.0 0.0 42379.5 44250.6 0.000 1.000 0 -1875.0 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 42572.5 0.0 0.1 42572.6 44444.7 0.000 1.000 0 -1875.0 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 42719.1 0.0 0.1 42719.2 44592.0 0.000 1.000 0 -1875.0 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 36628.3 0.0 0.0 36628.3 38503.1 0.000 1.000 0 -1875.0 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 39097.5 0.0 0.0 39097.5 40972.3 0.000 1.000 0 -1875.0 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 40438.9 0.0 0.0 40438.9 42313.7 0.000 1.000 0 -1875.0 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 41247.7 0.0 0.0 41247.7 43122.6 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.5 0.000 1.000 0 -1875.0 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 42132.4 0.0 0.1 42132.5 44007.4 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44264.9 0.000 1.000 0 -1875.0 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 42580.2 0.0 0.1 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.1 0.0 0.0 42725.1 44600.2 0.000 1.000 0 -1875.0 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 40439.1 0.0 0.0 40439.1 42314.1 0.000 1.000 0 -1875.0 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 41247.7 0.0 0.1 41247.8 43122.8 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 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 42132.4 0.0 0.1 42132.5 44007.6 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 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 42580.3 0.0 0.0 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.1 0.0 0.1 42725.2 44600.3 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 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 42132.4 0.0 0.1 42132.5 44007.6 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 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 42580.3 0.0 0.0 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.1 0.0 0.1 42725.2 44600.3 0.000 1.000 0 -1875.0 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 32 FREE ITERATION 1 3.00 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 14903.648 14903.665 0.0 0.666 1s2.2p 2P 1.000 1(2P)2P 1 2 30925.553 30925.526 0.0 0.666 1s2.3p 2P 1.000 2(2P)2P 2 3 36469.754 36469.774 0.0 0.666 1s2.4p 2P 1.000 3(2P)2P 3 4 39015.699 39015.710 0.0 0.666 1s2.5p 2P 1.000 4(2P)2P 4 5 40391.283 40391.289 0.0 0.666 1s2.6p 2P 1.000 5(2P)2P 5 6 41217.39 41217.390 0.0 0.666 1s2.7p 2P 1.000 6(2P)2P 6 7 41752.46 R 41752.460 0.0 0.666 1s2.8p 2P 1.000 7(2P)2P 7 8 42118.29 R 42118.290 0.0 0.666 1s2.9p 2P 1.000 8(2P)2P 8 9 42379.53 R 42379.530 0.0 0.666 1s2.10p 2P 1.000 9(2P)2P 9 10 42572.55 R 42572.550 0.0 0.666 1s2.11p 2P 1.000 A(2P)2P 10 11 42719.18 R 42719.180 0.0 0.666 1s2.12p 2P 1.000 B(2P)2P 11 3.00 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 14903.983 14903.966 0.0 1.334 1s2.2p 2P 1.000 1(2P)2P 1 2 30925.649 30925.676 0.0 1.334 1s2.3p 2P 1.000 2(2P)2P 2 3 36469.794 36469.774 0.0 1.334 1s2.4p 2P 1.000 3(2P)2P 3 4 39015.720 39015.710 0.0 1.334 1s2.5p 2P 1.000 4(2P)2P 4 5 40391.295 40391.289 0.0 1.334 1s2.6p 2P 1.000 5(2P)2P 5 6 41217.39 41217.390 0.0 1.334 1s2.7p 2P 1.000 6(2P)2P 6 7 41752.46 R 41752.460 0.0 1.334 1s2.8p 2P 1.000 7(2P)2P 7 8 42118.29 R 42118.290 0.0 1.334 1s2.9p 2P 1.000 8(2P)2P 8 9 42379.53 R 42379.530 0.0 1.334 1s2.10p 2P 1.000 9(2P)2P 9 10 42572.55 R 42572.550 0.0 1.334 1s2.11p 2P 1.000 A(2P)2P 10 11 42719.18 R 42719.180 0.0 1.334 1s2.12p 2P 1.000 B(2P)2P 11 3.00 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 36628.329 36628.333 0.0 0.857 1s2.4f 2F 1.000 C(2F)2F 1 2 39097.499 39097.501 0.0 0.857 1s2.5f 2F 1.000 D(2F)2F 2 3 40438.90 40438.900 0.0 0.857 1s2.6f 2F 1.000 E(2F)2F 3 4 41247.69 41247.690 0.0 0.857 1s2.7f 2F 1.000 F(2F)2F 4 5 41772.62 41772.620 0.0 0.857 1s2.8f 2F 1.000 G(2F)2F 5 6 42132.47 42132.470 0.0 0.857 1s2.9f 2F 1.000 H(2F)2F 6 7 42389.81 P 42389.810 0.0 0.857 1s2.10f 2F 1.000 I(2F)2F 7 8 42580.25 P 42580.250 0.0 0.857 1s2.11f 2F 1.000 J(2F)2F 8 9 42725.11 P 42725.110 0.0 0.857 1s2.12f 2F 1.000 K(2F)2F 9 3.00 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 36628.336 36628.333 0.0 1.143 1s2.4f 2F 1.000 C(2F)2F 1 2 39097.503 39097.501 0.0 1.143 1s2.5f 2F 1.000 D(2F)2F 2 3 40438.90 40438.900 0.0 1.143 1s2.6f 2F 1.000 E(2F)2F 3 4 41247.69 41247.690 0.0 1.143 1s2.7f 2F 1.000 F(2F)2F 4 5 41772.62 41772.620 0.0 1.143 1s2.8f 2F 1.000 G(2F)2F 5 6 42132.47 42132.470 0.0 1.143 1s2.9f 2F 1.000 H(2F)2F 6 7 42389.81 P 42389.810 0.0 1.143 1s2.10f 2F 1.000 I(2F)2F 7 8 42580.25 P 42580.250 0.0 1.143 1s2.11f 2F 1.000 J(2F)2F 8 9 42725.11 P 42725.110 0.0 1.143 1s2.12f 2F 1.000 K(2F)2F 9 3.00 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 40439.11 P 40439.110 0.0 0.909 1s2.6h 2H 1.000 L(2H)2H 1 2 41247.78 P 41247.780 0.0 0.909 1s2.7h 2H 1.000 M(2H)2H 2 3 41772.63 P 41772.630 0.0 0.909 1s2.8h 2H 1.000 N(2H)2H 3 4 42132.46 P 42132.460 0.0 0.909 1s2.9h 2H 1.000 O(2H)2H 4 5 42389.81 P 42389.810 0.0 0.909 1s2.10h 2H 1.000 P(2H)2H 5 6 42580.29 P 42580.290 0.0 0.909 1s2.11h 2H 1.000 Q(2H)2H 6 7 42725.15 P 42725.150 0.0 0.909 1s2.12h 2H 1.000 R(2H)2H 7 3.00 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 40439.11 P 40439.110 0.0 1.091 1s2.6h 2H 1.000 L(2H)2H 1 2 41247.78 P 41247.780 0.0 1.091 1s2.7h 2H 1.000 M(2H)2H 2 3 41772.63 P 41772.630 0.0 1.091 1s2.8h 2H 1.000 N(2H)2H 3 4 42132.46 P 42132.460 0.0 1.091 1s2.9h 2H 1.000 O(2H)2H 4 5 42389.81 P 42389.810 0.0 1.091 1s2.10h 2H 1.000 P(2H)2H 5 6 42580.29 P 42580.290 0.0 1.091 1s2.11h 2H 1.000 Q(2H)2H 6 7 42725.15 P 42725.150 0.0 1.091 1s2.12h 2H 1.000 R(2H)2H 7 3.00 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 41772.63 P 41772.630 0.0 0.933 1s2.8k 2K 1.000 S(2K)2K 1 2 42132.46 P 42132.460 0.0 0.933 1s2.9k 2K 1.000 T(2K)2K 2 3 42389.81 P 42389.810 0.0 0.933 1s2.10k 2K 1.000 U(2K)2K 3 4 42580.29 P 42580.290 0.0 0.933 1s2.11k 2K 1.000 V(2K)2K 4 5 42725.15 P 42725.150 0.0 0.933 1s2.12k 2K 1.000 W(2K)2K 5 3.00 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 41772.63 P 41772.630 0.0 1.067 1s2.8k 2K 1.000 S(2K)2K 1 2 42132.46 P 42132.460 0.0 1.067 1s2.9k 2K 1.000 T(2K)2K 2 3 42389.81 P 42389.810 0.0 1.067 1s2.10k 2K 1.000 U(2K)2K 3 4 42580.29 P 42580.290 0.0 1.067 1s2.11k 2K 1.000 V(2K)2K 4 5 42725.15 P 42725.150 0.0 1.067 1s2.12k 2K 1.000 W(2K)2K 5 3.00 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2p 1 1 EAV 14903.9 0.0 0.0 14903.9 16025.4 0.000 1.000 0 0.0 0 2 1 ZETA 1 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 3p 3 2 EAV 30925.6 0.0 0.0 30925.6 32612.0 0.000 1.000 0 -1875.0 0 4 2 ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 4p 5 3 EAV 36469.8 0.0 0.0 36469.8 38271.3 0.000 1.000 0 -1875.0 0 6 3 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5p 7 4 EAV 39015.7 0.0 0.0 39015.7 40855.0 0.000 1.000 0 -1875.0 0 8 4 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6p 9 5 EAV 40391.3 0.0 0.0 40391.3 42246.4 0.000 1.000 0 -1875.0 0 10 5 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7p 11 6 EAV 41217.4 0.0 0.0 41217.4 43080.5 0.000 1.000 0 -1875.0 0 12 6 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8p 13 7 EAV 41752.5 0.0 0.0 41752.5 43619.5 0.000 1.000 0 -1875.0 0 14 7 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9p 15 8 EAV 42118.3 0.0 0.0 42118.3 43987.8 0.000 1.000 0 -1875.0 0 16 8 ZETA 1 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10p 17 9 EAV 42379.5 0.0 0.0 42379.5 44250.6 0.000 1.000 0 -1875.0 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 42572.6 0.0 0.0 42572.6 44444.7 0.000 1.000 0 -1875.0 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 42719.2 0.0 0.0 42719.2 44592.0 0.000 1.000 0 -1875.0 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 36628.3 0.0 0.0 36628.3 38503.1 0.000 1.000 0 -1875.0 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 39097.5 0.0 0.0 39097.5 40972.3 0.000 1.000 0 -1875.0 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 40438.9 0.0 0.0 40438.9 42313.7 0.000 1.000 0 -1875.0 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 41247.7 0.0 0.0 41247.7 43122.6 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.5 0.000 1.000 0 -1875.0 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 42132.5 0.0 0.0 42132.5 44007.4 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44264.9 0.000 1.000 0 -1875.0 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 42580.3 0.0 0.0 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.1 0.0 0.0 42725.1 44600.2 0.000 1.000 0 -1875.0 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 40439.1 0.0 0.0 40439.1 42314.1 0.000 1.000 0 -1875.0 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 41247.8 0.0 0.0 41247.8 43122.8 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 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 42132.5 0.0 0.0 42132.5 44007.6 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 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 42580.3 0.0 0.0 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.2 0.0 0.0 42725.2 44600.3 0.000 1.000 0 -1875.0 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 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 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 42132.5 0.0 0.0 42132.5 44007.6 0.000 1.000 0 -1875.0 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 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 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 42580.3 0.0 0.0 42580.3 44455.4 0.000 1.000 0 -1875.0 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 42725.2 0.0 0.0 42725.2 44600.3 0.000 1.000 0 -1875.0 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 0.0 32 FREE ITERATION 2 KURUCZ job terminated at 8-FEB-2015 21:32:31.48 Accounting information: Buffered I/O count: 195 Peak working set size: 9872 Direct I/O count: 292 Peak virtual size: 575904 Page faults: 2096 Mounted volumes: 0 Charged CPU time: 0 00:00:00.19 Elapsed time: 0 00:00:02.60