$ 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 0502 $SET VERIFY=NOIMAGE $ASSIGN B0502EZ.PUN FOR007 $ASSIGN H0502EZ.HAM FOR001 $ASSIGN B0502EZ.EIG FOR003 $ASSIGN EAV0502EZ.DAT FOR066 $ASSIGN POOL:B0502E15 FOR015 $ASSIGN POOL:B0502E16 FOR016 $RUN CRAY:LEASTE NPAR 59 NJ 7 FIRSTJ 0.5 1 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 2 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 3 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 4 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 5 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 6 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 7 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 8 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 9 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 A s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 B s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 C s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 D s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 E s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 F s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 G s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 H s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 I s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 J s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 K s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 L s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 M s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 N s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 O s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 P s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 Q s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 R s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 S s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 T s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 U s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 V s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 W s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 X s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 Y s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 Z s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 0.5 1(2S)2S 1 TOTAL 1 11 10 10 8 8 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 11 1 0 11 21 31 39 47 53 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 0 1Kramida, A.E., Ryabtsev, A.N., Ekberg, J.O., Kink, I., Mannervik, S., and Martinson, I. 2005. 2Physica Scripta 78, 025301, 22pp. 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 0.502 2.000 2 1.0 60 90 90 80 60 40 30 20 20 20 20 0 0 0 0 0 0 0 0 0 0 0 0 2 1.0 11 10 10 8 8 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.02 1s2 2s 1s2 3s 1s2 4s 1s2 5s 1s2 6s 1s2 7s 1s2 8s 1s2 9s 1s2 10s 1s2 11s 1s2 12s 1s2 3d 1s2 4d 1s2 5d 1s2 6d 1s2 7d 1s2 8d 1s2 9d 1s2 10d 1s2 11d 1s2 12d 1s2 5g 1s2 6g 1s2 7g 1s2 8g 1s2 9g 1s2 10g 1s2 11g 1s2 12g 1s2 7i 1s2 8i 1s2 9i 1s2 10i 1s2 11i 1s2 12i SENORITY MIXING CORRECTIONS 0 0.5 0.000 1s2.2s 2S 1s2.2s 2S 0 0.5 180201.92 1s2.3s 2S 1s2.3s 2S 0 0.5 237698.27 1s2.4s 2S 1s2.4s 2S 0 0.5 263159.78 1s2.5s 2S 1s2.5s 2S 0 0.5 276630.32 R 1s2.6s 2S 1s2.6s 2S 0 0.5 284609.86 R 1s2.7s 2S 1s2.7s 2S 0 0.5 289723.38 R 1s2.8s 2S 1s2.8s 2S 0 0.5 293195.66 R 1s2.9s 2S 1s2.9s 2S 0 -1.0 0 1.5 196068.75 1s2.3d 2D 1s2.3d 2D 0 1.5 244141.63 1s2.4d 2D 1s2.4d 2D 0 1.5 266391.36 1s2.5d 2D 1s2.5d 2D 0 1.5 278476.47 P 1s2.6d 2D 1s2.6d 2D 0 1.5 285762.20 P 1s2.7d 2D 1s2.7d 2D 0 1.5 290490.40 P 1s2.8d 2D 1s2.8d 2D 0 1.5 293731.73 P 1s2.9d 2D 1s2.9d 2D 0 1.5 296050.06 P 1s2.10d 2D 1s2.10d 2D 0 1.5 297765.25 P 1s2.11d 2D 1s2.11d 2D 0 -1.0 0 2.5 196071.67 1s2.3d 2D 1s2.3d 2D 0 2.5 244142.86 1s2.4d 2D 1s2.4d 2D 0 2.5 266391.99 1s2.5d 2D 1s2.5d 2D 0 2.5 278476.47 P 1s2.6d 2D 1s2.6d 2D 0 2.5 285762.20 P 1s2.7d 2D 1s2.7d 2D 0 2.5 290490.40 P 1s2.8d 2D 1s2.8d 2D 0 2.5 293731.73 P 1s2.9d 2D 1s2.9d 2D 0 2.5 296050.06 P 1s2.10d 2D 1s2.10d 2D 0 2.5 297765.25 P 1s2.11d 2D 1s2.11d 2D 0 -1.0 0 3.5 266426.94 1s2.5g 2G 1s2.5g 2G 0 3.5 278497.08 P 1s2.6g 2G 1s2.6g 2G 0 3.5 285775.45 P 1s2.7g 2G 1s2.7g 2G 0 3.5 290499.39 P 1s2.8g 2G 1s2.8g 2G 0 3.5 293738.10 P 1s2.9g 2G 1s2.9g 2G 0 3.5 296054.73 P 1s2.10g 2G 1s2.10g 2G 0 -1.0 0 4.5 266426.94 1s2.5g 2G 1s2.5g 2G 0 4.5 278497.08 P 1s2.6g 2G 1s2.6g 2G 0 4.5 285775.45 P 1s2.7g 2G 1s2.7g 2G 0 4.5 290499.39 P 1s2.8g 2G 1s2.8g 2G 0 4.5 293738.10 P 1s2.9g 2G 1s2.9g 2G 0 4.5 296054.73 P 1s2.10g 2G 1s2.10g 2G 0 -1.0 0 -1.0 0 -1.0 59 0.1 23 LEAST SQUARES 1 1 EAV 0.0 0.0 0.0 1.000 0 0.0 0 1s2 2s 2 2 EAV 180201.9 0.0 183143.5 1.000 0 0.0 0 1s2 3s 3 3 EAV 237698.3 0.0 241045.4 1.000 0 0.0 0 1s2 4s 4 4 EAV 263159.8 0.0 266629.3 1.000 0 0.0 0 1s2 5s 5 5 EAV 276630.3 0.0 280149.3 1.000 0 0.0 0 1s2 6s 6 6 EAV 284609.9 0.0 288152.9 1.000 0 0.0 0 1s2 7s 7 7 EAV 289723.4 0.0 293279.6 1.000 0 0.0 0 1s2 8s 8 8 EAV 293195.7 0.0 296759.6 1.000 0 0.0 0 1s2 9s 9 9 EAV 295659.5 0.0 299229.5 FIXEDHF 1.000 0 -3570.0 0 1s2 10s 10 A EAV 297475.5 0.0 301045.5 FIXEDHF 1.000 0 -3570.0 0 1s2 11s 11 B EAV 298849.9 0.0 302419.9 FIXEDHF 1.000 0 -3570.0 0 1s2 12s 12 C EAV 196070.5 0.0 199258.1 1.000 0 0.0 0 1s2 3d 13 C ZETA 2 1.2 0.0 1.2 FIXEDHF 1.000 0 0.0 0 14 D EAV 244142.4 0.0 247549.0 1.000 0 0.0 0 1s2 4d 15 D ZETA 2 0.5 0.0 0.5 FIXEDHF 1.000 0 0.0 0 16 E EAV 266391.8 0.0 269883.3 1.000 0 0.0 0 1s2 5d 17 E ZETA 2 0.3 0.0 0.3 FIXEDHF 1.000 0 0.0 0 18 F EAV 278476.5 0.0 282005.9 1.000 0 0.0 0 1s2 6d 19 F ZETA 2 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 20 G EAV 285762.2 0.0 289310.9 1.000 0 0.0 0 1s2 7d 21 G ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 22 H EAV 290490.4 0.0 294049.9 1.000 0 0.0 0 1s2 8d 23 H ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 24 I EAV 293731.7 0.0 297297.8 1.000 0 0.0 0 1s2 9d 25 I ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 26 J EAV 296050.1 0.0 299620.3 1.000 0 0.0 0 1s2 10d 27 J ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 28 K EAV 297765.3 0.0 301338.1 1.000 0 0.0 0 1s2 11d 29 K ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 30 L EAV 299074.7 0.0 302644.7 FIXEDHF 1.000 0 -3570.0 0 1s2 12d 31 L ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 32 M EAV 266427.0 0.0 270005.9 1.000 0 0.0 0 1s2 5g 33 M ZETA 3 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 34 N EAV 278497.1 0.0 282077.1 1.000 0 0.0 0 1s2 6g 35 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 36 O EAV 285775.5 0.0 289355.7 1.000 0 0.0 0 1s2 7g 37 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 38 P EAV 290499.4 0.0 294080.0 1.000 0 0.0 0 1s2 8g 39 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 40 Q EAV 293738.1 0.0 297318.8 1.000 0 0.0 0 1s2 9g 41 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 42 R EAV 296054.7 0.0 299635.6 1.000 0 0.0 0 1s2 10g 43 R ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 44 S EAV 297779.7 0.0 301349.7 FIXEDHF 1.000 0 -3570.0 0 1s2 11g 45 S ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 46 T EAV 299083.6 0.0 302653.6 FIXEDHF 1.000 0 -3570.0 0 1s2 12g 47 T ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 48 U EAV 285786.4 0.0 289356.4 FIXEDHF 1.000 0 -3570.0 0 1s2 7i 49 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 50 V EAV 290510.4 0.0 294080.4 FIXEDHF 1.000 0 -3570.0 0 1s2 8i 51 V ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 52 W EAV 293749.2 0.0 297319.2 FIXEDHF 1.000 0 -3570.0 0 1s2 9i 53 W ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 54 X EAV 296065.9 0.0 299635.9 FIXEDHF 1.000 0 -3570.0 0 1s2 10i 55 X ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 56 Y EAV 297780.1 0.0 301350.1 FIXEDHF 1.000 0 -3570.0 0 1s2 11i 57 Y ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 58 Z EAV 299083.7 0.0 302653.7 FIXEDHF 1.000 0 -3570.0 0 1s2 12i 59 Z ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 5.02 J 0.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 0.000 0.000 0.0 2.002 1s2.2s 2S 1.000 1(2S)2S 1 2 180201.92 180201.900 0.0 2.002 1s2.3s 2S 1.000 2(2S)2S 2 3 237698.27 237698.300 0.0 2.002 1s2.4s 2S 1.000 3(2S)2S 3 4 263159.78 263159.800 0.0 2.002 1s2.5s 2S 1.000 4(2S)2S 4 5 276630.32 R 276630.300 0.0 2.002 1s2.6s 2S 1.000 5(2S)2S 5 6 284609.86 R 284609.900 0.0 2.002 1s2.7s 2S 1.000 6(2S)2S 6 7 289723.38 R 289723.400 0.0 2.002 1s2.8s 2S 1.000 7(2S)2S 7 8 293195.66 R 293195.700 0.0 2.002 1s2.9s 2S 1.000 8(2S)2S 8 9 295659.500 2.002 1.000 9(2S)2S 9 10 297475.500 2.002 1.000 A(2S)2S 10 11 298849.900 2.002 1.000 B(2S)2S 11 5.02 J 1.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 196068.75 196068.700 0.0 0.800 1s2.3d 2D 1.000 C(2D)2D 1 2 244141.63 244141.650 0.0 0.800 1s2.4d 2D 1.000 D(2D)2D 2 3 266391.36 266391.350 0.0 0.800 1s2.5d 2D 1.000 E(2D)2D 3 4 278476.47 P 278476.200 -0.3 0.800 1s2.6d 2D 1.000 F(2D)2D 4 5 285762.20 P 285762.050 -0.2 0.800 1s2.7d 2D 1.000 G(2D)2D 5 6 290490.40 P 290490.250 -0.2 0.800 1s2.8d 2D 1.000 H(2D)2D 6 7 293731.73 P 293731.700 0.0 0.800 1s2.9d 2D 1.000 I(2D)2D 7 8 296050.06 P 296050.100 0.0 0.800 1s2.10d 2D 1.000 J(2D)2D 8 9 297765.25 P 297765.300 0.0 0.800 1s2.11d 2D 1.000 K(2D)2D 9 10 299074.700 0.800 1.000 L(2D)2D 10 5.02 J 2.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 196071.67 196071.700 0.0 1.200 1s2.3d 2D 1.000 C(2D)2D 1 2 244142.86 244142.900 0.0 1.200 1s2.4d 2D 1.000 D(2D)2D 2 3 266391.99 266392.100 0.1 1.200 1s2.5d 2D 1.000 E(2D)2D 3 4 278476.47 P 278476.700 0.2 1.200 1s2.6d 2D 1.000 F(2D)2D 4 5 285762.20 P 285762.300 0.1 1.200 1s2.7d 2D 1.000 G(2D)2D 5 6 290490.40 P 290490.500 0.1 1.200 1s2.8d 2D 1.000 H(2D)2D 6 7 293731.73 P 293731.700 0.0 1.200 1s2.9d 2D 1.000 I(2D)2D 7 8 296050.06 P 296050.100 0.0 1.200 1s2.10d 2D 1.000 J(2D)2D 8 9 297765.25 P 297765.300 0.0 1.200 1s2.11d 2D 1.000 K(2D)2D 9 10 299074.700 1.200 1.000 L(2D)2D 10 5.02 J 3.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 266426.94 266426.750 -0.2 0.889 1s2.5g 2G 1.000 M(2G)2G 1 2 278497.08 P 278497.100 0.0 0.889 1s2.6g 2G 1.000 N(2G)2G 2 3 285775.45 P 285775.500 0.0 0.889 1s2.7g 2G 1.000 O(2G)2G 3 4 290499.39 P 290499.400 0.0 0.889 1s2.8g 2G 1.000 P(2G)2G 4 5 293738.10 P 293738.100 0.0 0.889 1s2.9g 2G 1.000 Q(2G)2G 5 6 296054.73 P 296054.700 0.0 0.889 1s2.10g 2G 1.000 R(2G)2G 6 7 297779.700 0.889 1.000 S(2G)2G 7 8 299083.600 0.889 1.000 T(2G)2G 8 5.02 J 4.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 266426.94 266427.200 0.3 1.111 1s2.5g 2G 1.000 M(2G)2G 1 2 278497.08 P 278497.100 0.0 1.111 1s2.6g 2G 1.000 N(2G)2G 2 3 285775.45 P 285775.500 0.0 1.111 1s2.7g 2G 1.000 O(2G)2G 3 4 290499.39 P 290499.400 0.0 1.111 1s2.8g 2G 1.000 P(2G)2G 4 5 293738.10 P 293738.100 0.0 1.111 1s2.9g 2G 1.000 Q(2G)2G 5 6 296054.73 P 296054.700 0.0 1.111 1s2.10g 2G 1.000 R(2G)2G 6 7 297779.700 1.111 1.000 S(2G)2G 7 8 299083.600 1.111 1.000 T(2G)2G 8 5.02 J 5.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 285786.400 0.923 1.000 U(2I)2I 1 2 290510.400 0.923 1.000 V(2I)2I 2 3 293749.200 0.923 1.000 W(2I)2I 3 4 296065.900 0.923 1.000 X(2I)2I 4 5 297780.100 0.923 1.000 Y(2I)2I 5 6 299083.700 0.923 1.000 Z(2I)2I 6 5.02 J 6.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 285786.400 1.077 1.000 U(2I)2I 1 2 290510.400 1.077 1.000 V(2I)2I 2 3 293749.200 1.077 1.000 W(2I)2I 3 4 296065.900 1.077 1.000 X(2I)2I 4 5 297780.100 1.077 1.000 Y(2I)2I 5 6 299083.700 1.077 1.000 Z(2I)2I 6 5.02 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2s 1 1 EAV 0.0 0.1 0.0 0.0 0.0 0.000 1.000 0 0.0 0 1s2 3s 2 2 EAV 180201.9 0.1 0.0 180201.9 183143.5 0.000 1.000 0 0.0 0 1s2 4s 3 3 EAV 237698.3 0.1 0.0 237698.3 241045.4 0.000 1.000 0 0.0 0 1s2 5s 4 4 EAV 263159.8 0.1 0.0 263159.8 266629.3 0.000 1.000 0 0.0 0 1s2 6s 5 5 EAV 276630.3 0.1 0.0 276630.3 280149.3 0.000 1.000 0 0.0 0 1s2 7s 6 6 EAV 284609.9 0.1 0.0 284609.9 288152.9 0.000 1.000 0 0.0 0 1s2 8s 7 7 EAV 289723.4 0.1 0.0 289723.4 293279.6 0.000 1.000 0 0.0 0 1s2 9s 8 8 EAV 293195.7 0.1 0.0 293195.7 296759.6 0.000 1.000 0 0.0 0 1s2 10s 9 9 EAV 295659.5 0.0 0.0 295659.5 299229.5 0.000 FIXEDHF 1.000 0 -3570.0 0 1s2 11s 10 A EAV 297475.5 0.0 0.0 297475.5 301045.5 0.000 FIXEDHF 1.000 0 -3570.0 0 1s2 12s 11 B EAV 298849.9 0.0 0.0 298849.9 302419.9 0.000 FIXEDHF 1.000 0 -3570.0 0 1s2 3d 12 C EAV 196070.5 0.1 0.0 196070.5 199258.1 0.000 1.000 0 0.0 0 13 C ZETA 2 1.2 0.0 0.0 1.2 1.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 4d 14 D EAV 244142.4 0.1 0.0 244142.4 247549.0 0.000 1.000 0 0.0 0 15 D ZETA 2 0.5 0.0 0.0 0.5 0.5 1.000 FIXEDHF 1.000 0 0.0 0 1s2 5d 16 E EAV 266391.8 0.1 0.0 266391.8 269883.3 0.000 1.000 0 0.0 0 17 E ZETA 2 0.3 0.0 0.0 0.3 0.3 1.000 FIXEDHF 1.000 0 0.0 0 1s2 6d 18 F EAV 278476.5 0.1 0.0 278476.5 282005.9 0.000 1.000 0 0.0 0 19 F ZETA 2 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 7d 20 G EAV 285762.2 0.1 0.0 285762.2 289310.9 0.000 1.000 0 0.0 0 21 G ZETA 2 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 8d 22 H EAV 290490.4 0.1 0.0 290490.4 294049.9 0.000 1.000 0 0.0 0 23 H ZETA 2 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 9d 24 I EAV 293731.7 0.1 0.0 293731.7 297297.8 0.000 1.000 0 0.0 0 25 I ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10d 26 J EAV 296050.1 0.1 0.0 296050.1 299620.3 0.000 1.000 0 0.0 0 27 J ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11d 28 K EAV 297765.3 0.1 0.0 297765.3 301338.1 0.000 1.000 0 0.0 0 29 K ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12d 30 L EAV 299074.7 0.0 0.0 299074.7 302644.7 0.000 FIXEDHF 1.000 0 -3570.0 0 31 L ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5g 32 M EAV 266427.0 0.1 0.0 266427.0 270005.9 0.000 1.000 0 0.0 0 33 M ZETA 3 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 6g 34 N EAV 278497.1 0.1 0.0 278497.1 282077.1 0.000 1.000 0 0.0 0 35 N ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7g 36 O EAV 285775.5 0.1 0.0 285775.5 289355.7 0.000 1.000 0 0.0 0 37 O ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8g 38 P EAV 290499.4 0.1 0.0 290499.4 294080.0 0.000 1.000 0 0.0 0 39 P ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9g 40 Q EAV 293738.1 0.1 0.0 293738.1 297318.8 0.000 1.000 0 0.0 0 41 Q ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10g 42 R EAV 296054.7 0.1 0.0 296054.7 299635.6 0.000 1.000 0 0.0 0 43 R ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11g 44 S EAV 297779.7 0.0 0.0 297779.7 301349.7 0.000 FIXEDHF 1.000 0 -3570.0 0 45 S ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12g 46 T EAV 299083.6 0.0 0.0 299083.6 302653.6 0.000 FIXEDHF 1.000 0 -3570.0 0 47 T ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7i 48 U EAV 285786.4 0.0 0.0 285786.4 289356.4 0.000 FIXEDHF 1.000 0 -3570.0 0 49 U ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8i 50 V EAV 290510.4 0.0 0.0 290510.4 294080.4 0.000 FIXEDHF 1.000 0 -3570.0 0 51 V ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9i 52 W EAV 293749.2 0.0 0.0 293749.2 297319.2 0.000 FIXEDHF 1.000 0 -3570.0 0 53 W ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10i 54 X EAV 296065.9 0.0 0.0 296065.9 299635.9 0.000 FIXEDHF 1.000 0 -3570.0 0 55 X ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11i 56 Y EAV 297780.1 0.0 0.0 297780.1 301350.1 0.000 FIXEDHF 1.000 0 -3570.0 0 57 Y ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12i 58 Z EAV 299083.7 0.0 0.0 299083.7 302653.7 0.000 FIXEDHF 1.000 0 -3570.0 0 59 Z 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 23 FREE ITERATION 1 KURUCZ job terminated at 25-APR-2015 11:32:08.12 Accounting information: Buffered I/O count: 172 Peak working set size: 9776 Direct I/O count: 187 Peak virtual size: 575904 Page faults: 2090 Mounted volumes: 0 Charged CPU time: 0 00:00:00.15 Elapsed time: 0 00:00:01.51