PROG COLALG MACHINE DFT PRECISION IS DOUBLE JACORD USED FOR DIAGONALIZATION OF S**2 AND L**2 2 + 2 ELECTRONS IN 3 CONFIGURATIONS, CLOSED (N-2L)-SHELLS 1 0 ATTENTION: SOME OF THE INTERNAL ORBITAL INDICES HAVE BEEN REDEFINED AND MAY NOT BE THE DEFAULT (K=1,2,3.. FOR 1S,2S,2P..) # 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18... K: 1 2 3 4 5 6 7 8 9 A B C D E F G H I N L 1 0 2 0 2 1 3 0 3 1 3 2 4 0 4 1 4 2 5 0 5 1 5 2 5 2 5 3 5 4 6 0 6 1 6 2 K: J K L M N O P Q R S T U N L 6 3 6 4 6 5 7 0 7 1 7 2 7 3 7 4 7 5 7 6 8 0 8 1 CONFIGURATION CF= 1, 0 ON DISK, (N-L)-COMBINATIONS 2 0 2 0 SLATER-STATES STORED IN 2=JA 2( 2)=JB, MAXST=23340, VCC STORED UP TO 1=MTGD, MAXDC = 199000; MAXDF =320 1 SPECTROSCOPIC TERMS (2S 2L DP): 0 0 1 CONFIGURATION CF= 2, 0 ON DISK, (N-L)-COMBINATIONS 2 0 2 1 SLATER-STATES STORED IN 3=JA 11( 14)=JB, MAXST=23340, VCC STORED UP TO 19=MTGD, MAXDC = 199000; MAXDF =320 2 SPECTROSCOPIC TERMS (2S 2L DP): 2 2 1 0 2 1 CONFIGURATION CF= 3, 0 ON DISK, (N-L)-COMBINATIONS 2 1 2 1 SLATER-STATES STORED IN 12=JA 23( 26)=JB, MAXST=23340, VCC STORED UP TO 55=MTGD, MAXDC = 199000; MAXDF =320 3 SPECTROSCOPIC TERMS (2S 2L DP): 0 4 1 2 2 1 0 0 1 TERM 2S 2L (P) CF NT GR P=2: ODD PARITY TERM TABLE 1 0 4 0 1 TERMS OF SUCH SYMMETRY 1 2 2 2 0 1 TERMS OF SUCH SYMMETRY 2 3 2 2 2 1 TERMS OF SUCH SYMMETRY 3 4 0 2 2 1 TERMS OF SUCH SYMMETRY 4 5 0 0 0 2 TERMS OF SUCH SYMMETRY 5 6 TERMS ACCOUNTED FOR. SLATER COEFFICIENTS F(A,...) FOR CONSTRUCTING ( T | H | TP ) = SUM( F(A,...) * R(A,...) ); NCYC=0: COMMON CORE TERM 199999 320 197000 199 320 45000 STORAGE RESTRICTIONS FOR (MAXAD,MAXSL,MAXTM,MAXTM,MAXRK,MAXRL), MAXD=320 NCYC GR T TP MNF MNR I(R) F(A,...) I(R) F(A,...) I(R) F(A,...) I(R) F(A,...) I(R) F(A,...) .... 7 6 29 5 6 10 SPECIFY PRINTING LEVEL GT 0 TO DISPLAY SLATER COEFFICIENTS; CURRENT MPRINT = -2 AL, NO(F(AL)) TERM 2LL MPACK = 6 3 CHANNEL LIST, 5 CHANNELS FOR (2S 2L P) = 1 0 0 F 6 1 BOUND CHANNELS -CF0 2LL CF DP JA JB JMTGD DISK MAXD2 = 320 K (N L,NION,Z, SCREEN) EPSILON/RY OF RADIAL HARRY-FUNCTIONS, TOL = 5.0E-08 (SCALING REND SIGMA0) 1 LAST P REL.MAG. 10 289 944 10 289 616 1 1 0 4 6. 1.3405 -21.7106930 1 26.78552 -1.33372E+03 3.63E-01 1.024 1.656 0.00 0.00E+00 1.08E-30 2 2 0 4 6. 2.4472 -3.1555896 3 6.76995 -2.11475E+02 1.91E+00 1.024 1.656 0.00 -8.40E-30 9.68E-30 10 289 944 10 289 616 3 2 1 4 6. 2.8110 -2.5424288 5 7.47721 -2.31035E+02 1.96E+00 1.014 1.656 0.00 0.00E+00 3.17E-30 STEPS = 800*2 RECNO PBAR0 QBAR0 LAST RINFL LAST R: 547.7635 MESH CAN BE REDUCED TO 134 POINTS IF EMAX>0 -9 3 1.0E-06 13.0 74 4 6. 1.024 1.014 0.999 0.000 0.000 -7 1 1 0 6. 4 -21.710693 30 -35.725388 1S -7 2 2 0 6. 4 -3.155590 36 -8.066432 2S -7 3 2 1 6. 4 -2.542429 37 -7.583096 2P TARGET WITHOUT BREIT PAULI CONTRIBUTIONS BECAUSE Z HAS BEEN SPECIFIED AS POSITIVE ******************* ITERM(CSL) (E-E0)/RY: 1( 1+1S) 0.00000; 2( 2-3P) 0.48881; 3( 2-1P) 1.00929; 4( 3+3P) 1.26332; 5( 3+1D) 1.40692; 6( 3+1S) 1.74757; (Z,EMAX,H0,RMAX,STEPS=) = 6. 0.0 0.00159 547.764 800=+ 16+ 16+ 16+ 16+ 16+ 16+ 16+ 16+ 16+ 656 -5 6 0 1 -72.86826936 1 2 3 4 5 6 7 8 9101112131415 0 -4 1 1 0 0.00000000 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 S -4 2 -3 1 0.48881273 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 -3 P -4 3 -1 1 1.00928568 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 P -4 4 3 1 1.26331510 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 3 P -4 5 1 2 1.40692328 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 D -4 6 1 0 1.74756802 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 S OLD: AL TM LL ORT ITMCUT = 0 NEW: J I LL OF SL-CASE 6, FREE AND BOUND CHANNELS: 5 1 1 1 2 0 4 5 2 2 3 1 2 2 2 1 ORTHOGONAL TO G(NL) = 3 3 4 1 2 3 3 1 ORTHOGONAL TO G(NL) = 3 4 5 0 3 1 1 0 ORTHOGONAL TO G(NL) = 1 2 5 6 0 3 5 6 0 ORTHOGONAL TO G(NL) = 1 2 CONFIG OF (BOUND-STATE) CHANNEL NO 6 10.51592 -10.90757 2. 1. 2. 6 -0.391643 ********* CASE (SL) = 2 0 COMPLETED, 86 COEFFICIENTS ON PUNCH FILE ********* SR.ZERO MAXIMUM ARRAY SIZES REQUIRED FOR THIS CASE VS SIZE OF COMPILED MODULE MXELST MAXST0 MAXEL0 MAXGR MAXSL MAXD1 MAXT MAXAD MAXCF MXCL MAXF/2 MAXCT MAXD2 MAXCH MAXU MDIMAT MAXHAR 81 27 3 3 6 3 6 28 5 2 8 6 4 6 8 0 5 70020 70000 18 30 199 320 +320 199999 201 100 +600/2 200 320 200 83000 100- +2200 MAXD3 -MAXDC MAXREL MAXRK MAXRL MAXRC (MXL) MAXSLT MXADF MXME MAXGF MAXGC MAXIN MXHCA AUXILIARIES MAXE 2 68 0 102 75 3 2 0 0 0 0 0 0 1 75 0 800 200 199000 10100 197000 +45000 36 11 2 1 1 1 1 1 10100 MAXRL 800