----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 14:51:40 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 3 0 COUPLED EQUATIONS SOLVED BY WALKER-LIGHT R-MATRIX PROPAGATOR ALGORITHM 0 PARAMETERS ARE RMIN = 3.50 DR = .13 RMAX = 40.00 VTOL = .10D-05 RMID =9999.00 MAXSTP = 10000 0 RVFAC = 1.10 OVERRIDES INPUT RMID 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT AND DEEPLY CLOSED CHANNELS DROPPED IN LONG-RANGE REGION NOTE THAT BASIS SET CONTRACTION IS PERFORMED FOR ENERGY(1), SO THAT SUBSEQUENT ENERGIES MUST NOT BE SIGNIFICANTLY HIGHER. 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 4.000000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 20 IN STEPS OF 5 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 200.000000000 (1/CM) = .024796848717 E.V. ENERGY NO. 2 = 100.000000000 (1/CM) = .012398424359 E.V. 0 PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. 0 ITYPE = 23 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS LINEAR ROTOR - LINEAR ROTOR. 0 IDENT PARAMETER SPECIFIES THAT TARGET AND PROJECTILE ARE IDENTICAL. PROPERLY SYMMETRIZED FUNCTIONS WILL BE CONSTRUCTED. STATISTICAL WEIGHTS SPECIFIED AS WT IN &BASIS DATA. SPNUC IGNORED. ANTI-SYMMETRIC, WT(1) = .5000, SYMMETRIC, WT(2) = .5000 0 TARGET/PROJECTILE ENERGY LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 6 0 TARGET ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 0 PROJECTILE ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 *** WARNING. FOR ITYPE=23, MPLMIN=TRUE SHOULD GIVE CORRECT STATE-TO-STATE CROSS SECTIONS. *** IT MAY GIVE INCORRECT PHASES FOR GENERALIZED CROSS SECTIONS. *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 LEVEL ENERGY(1/CM) J1 J2 J12 SIG INDX 1 .0000000 0 0 0 1 2 3.8453000 1 0 1 2 3 7.6906000 1 1 0 3 4 7.6906000 1 1 1 3 5 7.6906000 1 1 2 3 6 11.5359000 2 0 2 4 7 15.3812000 2 1 1 5 8 15.3812000 2 1 2 5 9 15.3812000 2 1 3 5 10 23.0718000 2 2 0 6 11 23.0718000 2 2 1 6 12 23.0718000 2 2 2 6 13 23.0718000 2 2 3 6 14 23.0718000 2 2 4 6 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF CONTRACTED NORMALISED SPHERICAL HARMONICS, SUM(M1,M2,M) C(L1,M1,L2,M2,L,M) Y(L1,M1) Y(L2,M2) Y(L,M) SEE RABITZ, J. CHEM. PHYS. 57, 1718 (1972) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 L = 0 .37976800D+02 * EXP( -1.5556 * R ) -.11792300D+02 * EXP( -1.2444 * R ) .30600400D+01 * EXP( -.9956 * R ) -.57576200D+00 * EXP( -.7964 * R ) .65529000D-01 * EXP( -.6372 * R ) -.29577900D+02 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 1 L2 = 0 L = 1 -.14400000D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS L1 = 0 L2 = 1 L = 1 -.14400000D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS L1 = 1 L2 = 1 L = 2 -.21000000D+02 * R ** -6 0 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -6 POWER 2 = -7 0 ENERGY IN UNITS OF EPSILON = 9775756.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 4 NPOTL = 4 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .04 CPU SECS. 206 WORDS OF STORAGE USED. 1================================= FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL ================================== 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.4237 0 RMID = 5.97 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.61234 FINISHED AT RUP = 99.45874 AFTER 150 STEPS 0 FOR JTOT = 10. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4737D+00 .1518D+00 TIME = .41 0 FOR JTOT = 10. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1373D+01 .2761D+00 TIME = .09 0 0 INNER CLASSICAL TURNING POINT AT R = 5.4635 0 RMID = 6.01 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.63812 FINISHED AT RUP = 121.00379 AFTER 160 STEPS 0 FOR JTOT = 10. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8142D+00 .2831D+00 TIME = .41 0 FOR JTOT = 10. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2008D+01 .5743D+00 TIME = .10 0 * * * NOTE. FOR MVALUE, LAM = 2 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.7880 0 RMID = 6.37 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.77629 FINISHED AT RUP = 76.29035 AFTER 144 STEPS 0 FOR JTOT = 10. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6742D+00 .3009D+00 TIME = .18 0 FOR JTOT = 10. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1625D+01 .3101D+00 TIME = .06 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.4237 0 RMID = 5.97 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.61234 FINISHED AT RUP = 69.20800 AFTER 133 STEPS 0 FOR JTOT = 10. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6693D+00 .1087D+00 TIME = .10 0 FOR JTOT = 10. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2866D+00 .2388D+00 TIME = .04 0 0 0 INNER CLASSICAL TURNING POINT AT R = 5.1565 0 RMID = 5.67 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.48766 FINISHED AT RUP = 120.08765 AFTER 153 STEPS 0 FOR JTOT = 10. 6 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1271D+01 .1003D+01 TIME = .68 0 FOR JTOT = 10. 6 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6958D+01 .1453D+01 TIME = .15 0 0 INNER CLASSICAL TURNING POINT AT R = 5.5739 0 RMID = 6.13 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.68048 FINISHED AT RUP = 101.52623 AFTER 154 STEPS 0 FOR JTOT = 10. 7 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1224D+01 .2803D+00 TIME = .37 0 FOR JTOT = 10. 7 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1531D+01 .6948D+00 TIME = .12 0 0 INNER CLASSICAL TURNING POINT AT R = 5.4237 0 RMID = 5.97 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.61234 FINISHED AT RUP = 113.03853 AFTER 156 STEPS 0 FOR JTOT = 10. 8 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8261D+00 .2639D+00 TIME = .31 0 FOR JTOT = 10. 8 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9847D+00 .5068D+00 TIME = .09 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.8207 0 RMID = 6.40 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.77937 FINISHED AT RUP = 68.16510 AFTER 139 STEPS 0 FOR JTOT = 10. 9 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3714D+00 .9252D-01 TIME = .12 0 FOR JTOT = 10. 9 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1336D+01 .2941D+00 TIME = .03 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.8207 0 RMID = 6.40 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.77937 FINISHED AT RUP = 40.62665 AFTER 113 STEPS 0 FOR JTOT = 10.10 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1003D+00 .0000D+00 TIME = .03 0 FOR JTOT = 10.10 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2311D+01 .0000D+00 TIME = .02 0 0 ANGULAR MOMENTUM JTOT = 15 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.2667 0 RMID = 5.79 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.51362 FINISHED AT RUP = 121.09847 AFTER 156 STEPS 0 FOR JTOT = 15. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5116D+01 .1362D+01 TIME = .66 0 FOR JTOT = 15. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1184D+02 .2330D+01 TIME = .19 0 0 INNER CLASSICAL TURNING POINT AT R = 5.7308 0 RMID = 6.30 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.70687 FINISHED AT RUP = 100.54993 AFTER 157 STEPS 0 FOR JTOT = 15. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2050D+01 .3656D+00 TIME = .38 0 FOR JTOT = 15. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1846D+01 .9917D+00 TIME = .08 0 0 INNER CLASSICAL TURNING POINT AT R = 5.5632 0 RMID = 6.12 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.63860 FINISHED AT RUP = 114.85701 AFTER 160 STEPS 0 FOR JTOT = 15. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2303D+01 .2788D+00 TIME = .29 0 FOR JTOT = 15. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4344D+01 .5780D+00 TIME = .09 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.0121 0 RMID = 6.61 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.80574 FINISHED AT RUP = 68.73156 AFTER 143 STEPS 0 FOR JTOT = 15. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1144D+00 .2347D+00 TIME = .11 0 FOR JTOT = 15. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6256D+00 .5914D+00 TIME = .04 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.0119 0 RMID = 6.61 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.80577 FINISHED AT RUP = 40.05889 AFTER 115 STEPS 0 FOR JTOT = 15. 5 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5096D+00 .0000D+00 TIME = .02 0 FOR JTOT = 15. 5 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1365D+01 .0000D+00 TIME = .01 0 0 INNER CLASSICAL TURNING POINT AT R = 5.5632 0 RMID = 6.12 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.63860 FINISHED AT RUP = 99.29141 AFTER 153 STEPS 0 FOR JTOT = 15. 6 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1382D+01 .9419D-01 TIME = .36 0 FOR JTOT = 15. 6 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2539D+01 .3195D+00 TIME = .12 0 0 INNER CLASSICAL TURNING POINT AT R = 5.6034 0 RMID = 6.16 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.66458 FINISHED AT RUP = 122.73673 AFTER 164 STEPS 0 FOR JTOT = 15. 7 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2032D+01 .3529D+00 TIME = .46 0 FOR JTOT = 15. 7 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2798D+01 .7402D+00 TIME = .12 0 * * * NOTE. FOR MVALUE, LAM = 2 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.9678 0 RMID = 6.56 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.80323 FINISHED AT RUP = 77.00715 AFTER 148 STEPS 0 FOR JTOT = 15. 8 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6139D+00 .3546D+00 TIME = .17 0 FOR JTOT = 15. 8 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1511D+01 .4834D+00 TIME = .06 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.5633 0 RMID = 6.12 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.63859 FINISHED AT RUP = 68.27143 AFTER 135 STEPS 0 FOR JTOT = 15. 9 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5444D+00 .9593D-01 TIME = .08 0 FOR JTOT = 15. 9 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3719D+00 .2392D+00 TIME = .04 0 0 0 ANGULAR MOMENTUM JTOT = 20 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.8215 0 RMID = 6.40 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.67328 FINISHED AT RUP = 99.82388 AFTER 159 STEPS 0 FOR JTOT = 20. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1194D+01 .2356D+00 TIME = .41 0 FOR JTOT = 20. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2690D+01 .5550D+00 TIME = .12 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8595 0 RMID = 6.45 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.69995 FINISHED AT RUP = 122.44771 AFTER 170 STEPS 0 FOR JTOT = 20. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2111D+01 .7567D+00 TIME = .43 0 FOR JTOT = 20. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4438D+01 .8227D+00 TIME = .11 0 * * * NOTE. FOR MVALUE, LAM = 2 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.3102 0 RMID = 6.94 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.83643 FINISHED AT RUP = 75.96208 AFTER 154 STEPS 0 FOR JTOT = 20. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7527D+00 .3962D+00 TIME = .22 0 FOR JTOT = 20. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1290D+01 .1160D+01 TIME = .07 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.8215 0 RMID = 6.40 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.67328 FINISHED AT RUP = 68.39445 AFTER 140 STEPS 0 FOR JTOT = 20. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1761D+01 .9143D-02 TIME = .12 0 FOR JTOT = 20. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7278D+00 .1013D+00 TIME = .04 0 0 0 INNER CLASSICAL TURNING POINT AT R = 5.4589 0 RMID = 6.00 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.55006 FINISHED AT RUP = 119.57450 AFTER 160 STEPS 0 FOR JTOT = 20. 6 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1144D+02 .9413D+00 TIME = .68 0 FOR JTOT = 20. 6 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1388D+02 .3923D+01 TIME = .19 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0270 0 RMID = 6.63 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.74037 FINISHED AT RUP = 101.37752 AFTER 164 STEPS 0 FOR JTOT = 20. 7 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2174D+01 .6130D+00 TIME = .43 0 FOR JTOT = 20. 7 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2341D+01 .9827D+00 TIME = .13 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8215 0 RMID = 6.40 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.67328 FINISHED AT RUP = 114.74694 AFTER 166 STEPS 0 FOR JTOT = 20. 8 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2723D+01 .6319D+00 TIME = .32 0 FOR JTOT = 20. 8 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2986D+01 .9547D+00 TIME = .08 0 * * * NOTE. FOR MVALUE, LAM = 3 2, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.3863 0 RMID = 7.02 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.83592 FINISHED AT RUP = 68.69799 AFTER 150 STEPS 0 FOR JTOT = 20. 9 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9961D+00 .3200D+00 TIME = .13 0 FOR JTOT = 20. 9 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1294D+01 .8496D+00 TIME = .04 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.3862 0 RMID = 7.02 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = 3.83593 FINISHED AT RUP = 40.55798 AFTER 121 STEPS 0 FOR JTOT = 20.10 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1766D-01 .0000D+00 TIME = .04 0 FOR JTOT = 20.10 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7653D+00 .0000D+00 TIME = .01 0 1 FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 0 *** N.B. CROSS SECTIONS HAVE BEEN MULTIPLIED BY JSTEP = 5 200.000000 10 5 20 1 1 .891251E+02 200.000000 10 5 20 2 1 .666286E+01 200.000000 10 5 20 3 1 .591789E+01 200.000000 10 5 20 4 1 .156564E+01 200.000000 10 5 20 5 1 .733176E+01 200.000000 10 5 20 6 1 .165312E+02 200.000000 10 5 20 1 2 .226449E+01 200.000000 10 5 20 2 2 .400352E+02 200.000000 10 5 20 3 2 .106243E+02 200.000000 10 5 20 4 2 .213230E+01 200.000000 10 5 20 5 2 .116763E+02 200.000000 10 5 20 6 2 .101744E+02 200.000000 10 5 20 1 3 .683839E+00 200.000000 10 5 20 2 3 .361225E+01 200.000000 10 5 20 3 3 .832756E+02 200.000000 10 5 20 4 3 .384631E+01 200.000000 10 5 20 5 3 .883021E+01 200.000000 10 5 20 6 3 .144251E+02 200.000000 10 5 20 1 4 .332295E+00 200.000000 10 5 20 2 4 .133159E+01 200.000000 10 5 20 3 4 .706462E+01 200.000000 10 5 20 4 4 .457731E+02 200.000000 10 5 20 5 4 .127047E+02 200.000000 10 5 20 6 4 .181589E+02 200.000000 10 5 20 1 5 .529507E+00 200.000000 10 5 20 2 5 .248119E+01 200.000000 10 5 20 3 5 .551883E+01 200.000000 10 5 20 4 5 .432311E+01 200.000000 10 5 20 5 5 .563860E+02 200.000000 10 5 20 6 5 .151764E+02 200.000000 10 5 20 1 6 .747477E+00 200.000000 10 5 20 2 6 .135361E+01 200.000000 10 5 20 3 6 .564451E+01 200.000000 10 5 20 4 6 .386858E+01 200.000000 10 5 20 5 6 .950164E+01 200.000000 10 5 20 6 6 .113013E+03 100.000000 10 5 20 1 1 .163417E+03 100.000000 10 5 20 2 1 .115414E+02 100.000000 10 5 20 3 1 .344969E+02 100.000000 10 5 20 4 1 .460584E+01 100.000000 10 5 20 5 1 .798156E+01 100.000000 10 5 20 6 1 .292049E+02 100.000000 10 5 20 1 2 .400098E+01 100.000000 10 5 20 2 2 .705029E+02 100.000000 10 5 20 3 2 .191349E+02 100.000000 10 5 20 4 2 .914202E+01 100.000000 10 5 20 5 2 .188439E+02 100.000000 10 5 20 6 2 .162839E+02 100.000000 10 5 20 1 3 .415233E+01 100.000000 10 5 20 2 3 .664400E+01 100.000000 10 5 20 3 3 .149028E+03 100.000000 10 5 20 4 3 .810629E+01 100.000000 10 5 20 5 3 .233502E+02 100.000000 10 5 20 6 3 .289937E+02 100.000000 10 5 20 1 4 .104129E+01 100.000000 10 5 20 2 4 .596207E+01 100.000000 10 5 20 3 4 .152256E+02 100.000000 10 5 20 4 4 .680177E+02 100.000000 10 5 20 5 4 .320239E+02 100.000000 10 5 20 6 4 .302061E+02 100.000000 10 5 20 1 5 .628825E+00 100.000000 10 5 20 2 5 .428257E+01 100.000000 10 5 20 3 5 .152834E+02 100.000000 10 5 20 4 5 .111597E+02 100.000000 10 5 20 5 5 .105937E+03 100.000000 10 5 20 6 5 .388937E+02 100.000000 10 5 20 1 6 .151855E+01 100.000000 10 5 20 2 6 .244245E+01 100.000000 10 5 20 3 6 .125247E+02 100.000000 10 5 20 4 6 .694714E+01 100.000000 10 5 20 5 6 .256692E+02 100.000000 10 5 20 6 6 .171439E+03 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED 10.22 CPU SECS AND 3008 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 14:52:01 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 8 +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + HIBRIDON: MODIFIED LOG DERIVATIVE - AIRY INTEGRATOR + + ALL PUBLICATIONS RESULTING FROM USE OF THIS INTEGRATOR MUST INCLUDE + + THE FOLLOWING REFERENCE: + + M. H. ALEXANDER AND D. E. MANOLOPOULOS, J. CHEM. PHYS. 86, 2044-2050 (1987) + +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 0 INTEGRATION PARAMETERS ARE RMIN = 3.50 STEPS = 5.0 RMAX = 40.00 IABSDR = 0 0 AIRY PARAMETERS RMID = 7.0000 DRAIRY= -1.0000 TOLHI= 1.080000 POWRX = 3.00 0 DRAIRY.LT.0 TAKES INITIAL AIRY STEP SIZE FROM MODIFIED LOG-DERIVATIVE VALUE. 0 TOLHI.GE.1 -- AIRY STEP SIZE INCREASED BY FACTOR OF TOLHI AT EACH STEP 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 4.000000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 20 IN STEPS OF 5 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 200.000000000 (1/CM) = .024796848717 E.V. ENERGY NO. 2 = 100.000000000 (1/CM) = .012398424359 E.V. 0 PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. 0 ITYPE = 23 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS LINEAR ROTOR - LINEAR ROTOR. 0 TARGET/PROJECTILE ENERGY LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 9 0 TARGET ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 0 PROJECTILE ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 LEVEL ENERGY(1/CM) J1 J2 J12 SIG INDX 1 .0000000 0 0 0 1 2 3.8453000 1 0 1 2 3 3.8453000 0 1 1 3 4 7.6906000 1 1 0 4 5 7.6906000 1 1 1 4 6 7.6906000 1 1 2 4 7 11.5359000 2 0 2 5 8 11.5359000 0 2 2 6 9 15.3812000 2 1 1 7 10 15.3812000 2 1 2 7 11 15.3812000 2 1 3 7 12 15.3812000 1 2 1 8 13 15.3812000 1 2 2 8 14 15.3812000 1 2 3 8 15 23.0718000 2 2 0 9 16 23.0718000 2 2 1 9 17 23.0718000 2 2 2 9 18 23.0718000 2 2 3 9 19 23.0718000 2 2 4 9 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF CONTRACTED NORMALISED SPHERICAL HARMONICS, SUM(M1,M2,M) C(L1,M1,L2,M2,L,M) Y(L1,M1) Y(L2,M2) Y(L,M) SEE RABITZ, J. CHEM. PHYS. 57, 1718 (1972) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 L = 0 .37976800D+02 * EXP( -1.5556 * R ) -.11792300D+02 * EXP( -1.2444 * R ) .30600400D+01 * EXP( -.9956 * R ) -.57576200D+00 * EXP( -.7964 * R ) .65529000D-01 * EXP( -.6372 * R ) -.29577900D+02 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 1 L2 = 0 L = 1 -.14400000D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS L1 = 0 L2 = 1 L = 1 -.14400000D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS L1 = 1 L2 = 1 L = 2 -.21000000D+02 * R ** -6 0 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -6 POWER 2 = -7 0 ENERGY IN UNITS OF EPSILON = 9775756.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 4 NPOTL = 4 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .02 CPU SECS. 406 WORDS OF STORAGE USED. 1================================= FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL ================================== 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.7573 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7731 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .172 DRMAX = 2.548 NSTEP = 37 0 FOR JTOT = 10. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5860D+00 .5444D+00 TIME = .74 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7731 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 10. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3113D+01 .6680D+00 TIME = .26 0 0 INNER CLASSICAL TURNING POINT AT R = 5.7673 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7742 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .174 DRMAX = 2.573 NSTEP = 37 0 FOR JTOT = 10. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1130D+01 .5635D+00 TIME = .50 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7742 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 10. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3421D+01 .5677D+00 TIME = .20 0 0 INNER CLASSICAL TURNING POINT AT R = 5.7776 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7752 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .176 DRMAX = 2.599 NSTEP = 37 0 FOR JTOT = 10. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7714D+00 .1639D+00 TIME = .24 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7752 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 10. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1248D+01 .4742D+00 TIME = .09 0 0 INNER CLASSICAL TURNING POINT AT R = 5.7987 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7773 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .179 DRMAX = 2.456 NSTEP = 36 0 FOR JTOT = 10. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5205D+00 .1005D+00 TIME = .09 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7773 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 10. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7279D+00 .2660D+00 TIME = .03 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 5.8207 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7794 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .183 DRMAX = 2.509 NSTEP = 36 0 FOR JTOT = 10. 5 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4873D-01 .0000D+00 TIME = .03 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7794 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 10. 5 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1155D+01 .0000D+00 TIME = .01 0 0 ANGULAR MOMENTUM JTOT = 15 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.9269 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8004 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .172 DRMAX = 2.548 NSTEP = 37 0 FOR JTOT = 15. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3415D+01 .8772D+00 TIME = .72 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8004 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 15. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6142D+01 .1013D+01 TIME = .27 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9401 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8014 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .174 DRMAX = 2.573 NSTEP = 37 0 FOR JTOT = 15. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2309D+01 .4723D+00 TIME = .51 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8014 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 15. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3544D+01 .8454D+00 TIME = .20 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9537 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8023 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .176 DRMAX = 2.599 NSTEP = 37 0 FOR JTOT = 15. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1420D+01 .3059D+00 TIME = .22 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8023 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 15. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2823D+01 .5443D+00 TIME = .10 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9821 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8041 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .179 DRMAX = 2.456 NSTEP = 36 0 FOR JTOT = 15. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3266D+00 .1654D+00 TIME = .07 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8041 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 15. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4964D+00 .4164D+00 TIME = .04 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.0119 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8058 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .183 DRMAX = 2.509 NSTEP = 36 0 FOR JTOT = 15. 5 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2575D+00 .0000D+00 TIME = .02 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8058 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 15. 5 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6841D+00 .0000D+00 TIME = .01 0 0 ANGULAR MOMENTUM JTOT = 20 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.2429 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8358 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .172 DRMAX = 2.548 NSTEP = 37 0 FOR JTOT = 20. 1 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6526D+01 .7945D+00 TIME = .68 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8358 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 20. 1 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8511D+01 .1030D+01 TIME = .26 0 0 INNER CLASSICAL TURNING POINT AT R = 6.2645 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8361 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .174 DRMAX = 2.573 NSTEP = 37 0 FOR JTOT = 20. 2 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2367D+01 .5339D+00 TIME = .46 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8361 TO 7.0000 IN 18 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 20. 2 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4119D+01 .1094D+01 TIME = .20 0 0 INNER CLASSICAL TURNING POINT AT R = 6.2869 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8363 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .176 DRMAX = 2.599 NSTEP = 37 0 FOR JTOT = 20. 3 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1322D+01 .3963D+00 TIME = .24 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8363 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 37 0 FOR JTOT = 20. 3 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3932D+01 .1183D+01 TIME = .11 0 0 INNER CLASSICAL TURNING POINT AT R = 6.3345 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8364 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .179 DRMAX = 2.456 NSTEP = 36 0 FOR JTOT = 20. 4 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1376D+01 .1723D+00 TIME = .09 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8364 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 20. 4 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1035D+01 .4748D+00 TIME = .05 0 * * * NOTE. FOR MVALUE, LAM = 4 2, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 3, ALL COUPLING COEFFICIENTS ARE 0. * * * NOTE. FOR MVALUE, LAM = 4 4, ALL COUPLING COEFFICIENTS ARE 0. 0 INNER CLASSICAL TURNING POINT AT R = 6.3864 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8359 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .183 DRMAX = 2.509 NSTEP = 36 0 FOR JTOT = 20. 5 ENERGY( 1) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8466D-02 .0000D+00 TIME = .03 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8359 TO 7.0000 IN 17 STEPS. ** AIRY: RSTART = 7.000 REND = 40.000 DRMIN = .000 DRMAX = .000 NSTEP = 36 0 FOR JTOT = 20. 5 ENERGY( 2) = 100.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3812D+00 .0000D+00 TIME = .01 0 1 FAKE HETERO-HETERO ITYPE=23 TO TEST PLUS/MINUS MVAL ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 0 *** N.B. CROSS SECTIONS HAVE BEEN MULTIPLIED BY JSTEP = 5 200.000000 10 5 20 1 1 .523034E+02 200.000000 10 5 20 2 1 .124934E+01 200.000000 10 5 20 3 1 .124934E+01 200.000000 10 5 20 4 1 .600226E+01 200.000000 10 5 20 5 1 .620585E+00 200.000000 10 5 20 6 1 .620585E+00 200.000000 10 5 20 7 1 .281696E+01 200.000000 10 5 20 8 1 .281696E+01 200.000000 10 5 20 9 1 .921146E+01 200.000000 10 5 20 1 2 .424612E+00 200.000000 10 5 20 2 2 .459163E+02 200.000000 10 5 20 3 2 .207379E+01 200.000000 10 5 20 4 2 .346931E+01 200.000000 10 5 20 5 2 .205752E+01 200.000000 10 5 20 6 2 .832689E+00 200.000000 10 5 20 7 2 .729781E+01 200.000000 10 5 20 8 2 .557512E+01 200.000000 10 5 20 9 2 .553318E+01 200.000000 10 5 20 1 3 .424612E+00 200.000000 10 5 20 2 3 .207379E+01 200.000000 10 5 20 3 3 .459163E+02 200.000000 10 5 20 4 3 .346931E+01 200.000000 10 5 20 5 3 .832689E+00 200.000000 10 5 20 6 3 .205752E+01 200.000000 10 5 20 7 3 .557512E+01 200.000000 10 5 20 8 3 .729781E+01 200.000000 10 5 20 9 3 .553318E+01 200.000000 10 5 20 1 4 .693588E+00 200.000000 10 5 20 2 4 .117956E+01 200.000000 10 5 20 3 4 .117956E+01 200.000000 10 5 20 4 4 .442793E+02 200.000000 10 5 20 5 4 .154515E+01 200.000000 10 5 20 6 4 .154515E+01 200.000000 10 5 20 7 4 .531229E+01 200.000000 10 5 20 8 4 .531229E+01 200.000000 10 5 20 9 4 .767835E+01 200.000000 10 5 20 1 5 .131714E+00 200.000000 10 5 20 2 5 .128489E+01 200.000000 10 5 20 3 5 .520001E+00 200.000000 10 5 20 4 5 .283801E+01 200.000000 10 5 20 5 5 .433057E+02 200.000000 10 5 20 6 5 .191243E+01 200.000000 10 5 20 7 5 .612694E+01 200.000000 10 5 20 8 5 .666620E+01 200.000000 10 5 20 9 5 .877081E+01 200.000000 10 5 20 1 6 .131714E+00 200.000000 10 5 20 2 6 .520001E+00 200.000000 10 5 20 3 6 .128489E+01 200.000000 10 5 20 4 6 .283801E+01 200.000000 10 5 20 5 6 .191243E+01 200.000000 10 5 20 6 6 .433057E+02 200.000000 10 5 20 7 6 .666620E+01 200.000000 10 5 20 8 6 .612694E+01 200.000000 10 5 20 9 6 .877081E+01 200.000000 10 5 20 1 7 .203443E+00 200.000000 10 5 20 2 7 .155076E+01 200.000000 10 5 20 3 7 .118470E+01 200.000000 10 5 20 4 7 .332015E+01 200.000000 10 5 20 5 7 .208485E+01 200.000000 10 5 20 6 7 .226835E+01 200.000000 10 5 20 7 7 .461637E+02 200.000000 10 5 20 8 7 .817556E+01 200.000000 10 5 20 9 7 .751946E+01 200.000000 10 5 20 1 8 .203443E+00 200.000000 10 5 20 2 8 .118470E+01 200.000000 10 5 20 3 8 .155076E+01 200.000000 10 5 20 4 8 .332015E+01 200.000000 10 5 20 5 8 .226835E+01 200.000000 10 5 20 6 8 .208485E+01 200.000000 10 5 20 7 8 .817556E+01 200.000000 10 5 20 8 8 .461637E+02 200.000000 10 5 20 9 8 .751946E+01 200.000000 10 5 20 1 9 .416506E+00 200.000000 10 5 20 2 9 .736136E+00 200.000000 10 5 20 3 9 .736136E+00 200.000000 10 5 20 4 9 .300451E+01 200.000000 10 5 20 5 9 .186854E+01 200.000000 10 5 20 6 9 .186854E+01 200.000000 10 5 20 7 9 .470779E+01 200.000000 10 5 20 8 9 .470779E+01 200.000000 10 5 20 9 9 .559108E+02 100.000000 10 5 20 1 1 .888241E+02 100.000000 10 5 20 2 1 .911227E+01 100.000000 10 5 20 3 1 .911227E+01 100.000000 10 5 20 4 1 .716252E+01 100.000000 10 5 20 5 1 .165561E+01 100.000000 10 5 20 6 1 .165561E+01 100.000000 10 5 20 7 1 .511354E+01 100.000000 10 5 20 8 1 .511354E+01 100.000000 10 5 20 9 1 .132861E+02 100.000000 10 5 20 1 2 .315889E+01 100.000000 10 5 20 2 2 .733395E+02 100.000000 10 5 20 3 2 .775997E+01 100.000000 10 5 20 4 2 .107649E+02 100.000000 10 5 20 5 2 .622729E+01 100.000000 10 5 20 6 2 .260485E+01 100.000000 10 5 20 7 2 .999221E+01 100.000000 10 5 20 8 2 .624233E+01 100.000000 10 5 20 9 2 .726765E+01 100.000000 10 5 20 1 3 .315889E+01 100.000000 10 5 20 2 3 .775997E+01 100.000000 10 5 20 3 3 .733395E+02 100.000000 10 5 20 4 3 .107649E+02 100.000000 10 5 20 5 3 .260485E+01 100.000000 10 5 20 6 3 .622729E+01 100.000000 10 5 20 7 3 .624233E+01 100.000000 10 5 20 8 3 .999221E+01 100.000000 10 5 20 9 3 .726765E+01 100.000000 10 5 20 1 4 .862139E+00 100.000000 10 5 20 2 4 .373778E+01 100.000000 10 5 20 3 4 .373778E+01 100.000000 10 5 20 4 4 .934625E+02 100.000000 10 5 20 5 4 .495365E+01 100.000000 10 5 20 6 4 .495365E+01 100.000000 10 5 20 7 4 .864643E+01 100.000000 10 5 20 8 4 .864643E+01 100.000000 10 5 20 9 4 .138701E+02 100.000000 10 5 20 1 5 .374301E+00 100.000000 10 5 20 2 5 .406120E+01 100.000000 10 5 20 3 5 .169878E+01 100.000000 10 5 20 4 5 .930416E+01 100.000000 10 5 20 5 5 .666366E+02 100.000000 10 5 20 6 5 .392331E+01 100.000000 10 5 20 7 5 .127667E+02 100.000000 10 5 20 8 5 .171871E+02 100.000000 10 5 20 9 5 .152315E+02 100.000000 10 5 20 1 6 .374301E+00 100.000000 10 5 20 2 6 .169878E+01 100.000000 10 5 20 3 6 .406120E+01 100.000000 10 5 20 4 6 .930416E+01 100.000000 10 5 20 5 6 .392331E+01 100.000000 10 5 20 6 6 .666366E+02 100.000000 10 5 20 7 6 .171871E+02 100.000000 10 5 20 8 6 .127667E+02 100.000000 10 5 20 9 6 .152315E+02 100.000000 10 5 20 1 7 .402869E+00 100.000000 10 5 20 2 7 .227089E+01 100.000000 10 5 20 3 7 .141867E+01 100.000000 10 5 20 4 7 .565936E+01 100.000000 10 5 20 5 7 .444895E+01 100.000000 10 5 20 6 7 .598936E+01 100.000000 10 5 20 7 7 .910371E+02 100.000000 10 5 20 8 7 .168217E+02 100.000000 10 5 20 9 7 .196254E+02 100.000000 10 5 20 1 8 .402869E+00 100.000000 10 5 20 2 8 .141867E+01 100.000000 10 5 20 3 8 .227089E+01 100.000000 10 5 20 4 8 .565936E+01 100.000000 10 5 20 5 8 .598936E+01 100.000000 10 5 20 6 8 .444895E+01 100.000000 10 5 20 7 8 .168217E+02 100.000000 10 5 20 8 8 .910371E+02 100.000000 10 5 20 9 8 .196254E+02 100.000000 10 5 20 1 9 .690829E+00 100.000000 10 5 20 2 9 .109008E+01 100.000000 10 5 20 3 9 .109008E+01 100.000000 10 5 20 4 9 .599158E+01 100.000000 10 5 20 5 9 .350312E+01 100.000000 10 5 20 6 9 .350312E+01 100.000000 10 5 20 7 9 .129524E+02 100.000000 10 5 20 8 9 .129524E+02 100.000000 10 5 20 9 9 .854006E+02 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED 6.56 CPU SECS AND 5433 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----