----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 14:53:45 | | | ----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 = ORTHO-NH3-HE /DAVIS-BOGGS PLUS (CORRECTED) LONG-RANGE POTL 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 = 6 0 COUPLED EQUATIONS SOLVED BY DIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS 0 INTEGRATION PARAMETERS ARE RMIN = 3.20 STEPS = 6.0 RMAX = 12.00 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 9 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 3.240000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 5 TO 6 IN STEPS OF 1 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 = 300.000000000 (1/CM) = .037195273076 E.V. ENERGY NO. 2 = 200.000000000 (1/CM) = .024796848717 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 = 25 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS ATOM - NEAR SYM. TOP RIGID ROTOR 0 TARGET ROTATIONAL LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 22 0 ENERGY LEVELS COMPUTED FROM ZEROTH ORDER NEAR-SYMMETRIC TOP FORMULA ROTATIONAL CONSTANTS ARE A, B, C (1/CM) = 9.9402 9.9402 6.3044 N.B. THESE MOMENTS MUST CORRESPOND RESPECTIVELY TO X, Y, Z COORDINATES USED TO DEFINE INTERACTION POTENTIAL. *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 * * * NOTE. IN CS OR DLD APPROXIMATION SUBSPACE IS LIMITED BY JZCSMX = 3. CROSS SECTIONS BETWEEN HIGHER J NO GOOD. 0 LEVEL ENERGY(1/CM) J K PRTY SIG INDX 1 .0000000 0 0 0 1 2 19.8804000 1 0 0 2 3 59.6412000 2 0 0 3 4 119.2824000 3 0 0 4 5 86.5602000 3 3 0 5 6 86.5602000 3 3 1 6 7 198.8040000 4 0 0 7 8 166.0818000 4 3 0 8 9 166.0818000 4 3 1 9 10 298.2060000 5 0 0 10 11 265.4838000 5 3 0 11 12 265.4838000 5 3 1 12 13 417.4884000 6 0 0 13 14 384.7662000 6 3 0 14 15 384.7662000 6 3 1 15 16 286.5996000 6 6 0 16 17 286.5996000 6 6 1 17 18 556.6512000 7 0 0 18 19 523.9290000 7 3 0 19 20 523.9290000 7 3 1 20 21 425.7624000 7 6 0 21 22 425.7624000 7 6 1 22 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,0)) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 1 L,M = 00 SIGN = 1.0 0 V(IR) = 94199.50 15307.80 2221.70 278.50 27.10 .90 FOR INTERVAL 1 A, B = -.181705D+01 .169043D+02 FOR INTERVAL 2 A, B = -.193009D+01 .173565D+02 FOR INTERVAL 3 A, B = -.207661D+01 .180891D+02 FOR INTERVAL 4 A, B = -.232988D+01 .196087D+02 FOR INTERVAL 5 A, B = -.340489D+01 .271338D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 1 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 2 L,M = 10 SIGN =-1.0 0 V(IR) = 12316.10 2270.80 392.40 62.80 11.50 2.20 FOR INTERVAL 1 A, B = -.169078D+01 .144910D+02 FOR INTERVAL 2 A, B = -.175561D+01 .147503D+02 FOR INTERVAL 3 A, B = -.183233D+01 .151339D+02 FOR INTERVAL 4 A, B = -.169761D+01 .143256D+02 FOR INTERVAL 5 A, B = -.165389D+01 .140196D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 3 L,M = 20 SIGN =-1.0 0 V(IR) = 13659.00 1531.80 133.80 12.30 4.70 1.50 FOR INTERVAL 1 A, B = -.218796D+01 .160860D+02 FOR INTERVAL 2 A, B = -.243785D+01 .170856D+02 FOR INTERVAL 3 A, B = -.238675D+01 .168301D+02 FOR INTERVAL 4 A, B = -.962037D+00 .828182D+01 FOR INTERVAL 5 A, B = -.114210D+01 .954224D+01 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 3 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 4 L,M = 30 SIGN = 1.0 0 V(IR) = 16572.80 2446.20 377.60 53.70 6.20 .30 FOR INTERVAL 1 A, B = -.191323D+01 .154552D+02 FOR INTERVAL 2 A, B = -.186846D+01 .152761D+02 FOR INTERVAL 3 A, B = -.195042D+01 .156859D+02 FOR INTERVAL 4 A, B = -.215886D+01 .169366D+02 FOR INTERVAL 5 A, B = -.302852D+01 .230242D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 3 ABS(MU)= 3 0 INITIALIZATION FOR SYMMETRY 5 L,M = 33 SIGN = 1.0 0 V(IR) = 18296.90 2815.30 422.20 56.30 6.70 .70 FOR INTERVAL 1 A, B = -.187166D+01 .154295D+02 FOR INTERVAL 2 A, B = -.189734D+01 .155322D+02 FOR INTERVAL 3 A, B = -.201478D+01 .161194D+02 FOR INTERVAL 4 A, B = -.212859D+01 .168022D+02 FOR INTERVAL 5 A, B = -.225878D+01 .177136D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 4 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 6 L,M = 40 SIGN =-1.0 0 V(IR) = 1.00 11.50 15.40 2.70 .40 .04 FOR INTERVAL 1 A, B = .244235D+01 -.732704D+01 FOR INTERVAL 2 A, B = .292020D+00 .127427D+01 FOR INTERVAL 3 A, B = -.174112D+01 .114399D+02 FOR INTERVAL 4 A, B = -.190954D+01 .124505D+02 FOR INTERVAL 5 A, B = -.230259D+01 .152018D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 4 ABS(MU)= 3 0 INITIALIZATION FOR SYMMETRY 7 L,M = 43 SIGN =-1.0 0 V(IR) = 8168.80 1174.80 173.20 23.20 2.60 .30 FOR INTERVAL 1 A, B = -.193922D+01 .148257D+02 FOR INTERVAL 2 A, B = -.191441D+01 .147265D+02 FOR INTERVAL 3 A, B = -.201029D+01 .152059D+02 FOR INTERVAL 4 A, B = -.218864D+01 .162760D+02 FOR INTERVAL 5 A, B = -.215948D+01 .160719D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 8 WHICH HAS LAMBDA = 5 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 8 L,M = 50 SIGN =-1.0 0 V(IR) = 4190.40 398.80 55.70 7.10 .80 .10 FOR INTERVAL 1 A, B = -.235209D+01 .153968D+02 FOR INTERVAL 2 A, B = -.196848D+01 .138624D+02 FOR INTERVAL 3 A, B = -.205989D+01 .143194D+02 FOR INTERVAL 4 A, B = -.218324D+01 .150595D+02 FOR INTERVAL 5 A, B = -.207944D+01 .143329D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 9 WHICH HAS LAMBDA = 5 ABS(MU)= 3 0 INITIALIZATION FOR SYMMETRY 9 L,M = 53 SIGN =-1.0 0 V(IR) = 397.00 73.40 7.90 .70 .10 .01 FOR INTERVAL 1 A, B = -.168801D+01 .110480D+02 FOR INTERVAL 2 A, B = -.222906D+01 .132122D+02 FOR INTERVAL 3 A, B = -.242354D+01 .141846D+02 FOR INTERVAL 4 A, B = -.194591D+01 .113188D+02 FOR INTERVAL 5 A, B = -.230259D+01 .138155D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 10 WHICH HAS LAMBDA = 6 ABS(MU)= 0 0 INITIALIZATION FOR SYMMETRY 10 L,M = 60 SIGN = 1.0 0 V(IR) = 1930.00 150.70 20.30 2.60 .40 .04 FOR INTERVAL 1 A, B = -.254998D+01 .152152D+02 FOR INTERVAL 2 A, B = -.200467D+01 .130340D+02 FOR INTERVAL 3 A, B = -.205511D+01 .132862D+02 FOR INTERVAL 4 A, B = -.187180D+01 .121863D+02 FOR INTERVAL 5 A, B = -.230259D+01 .152018D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 11 WHICH HAS LAMBDA = 6 ABS(MU)= 3 0 INITIALIZATION FOR SYMMETRY 11 L,M = 63 SIGN = 1.0 0 V(IR) = 2961.10 258.90 31.90 3.70 .30 .03 FOR INTERVAL 1 A, B = -.243687D+01 .153039D+02 FOR INTERVAL 2 A, B = -.209384D+01 .139318D+02 FOR INTERVAL 3 A, B = -.215427D+01 .142340D+02 FOR INTERVAL 4 A, B = -.251231D+01 .163822D+02 FOR INTERVAL 5 A, B = -.230259D+01 .149141D+02 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 12 WHICH HAS LAMBDA = 6 ABS(MU)= 6 0 INITIALIZATION FOR SYMMETRY 12 L,M = 66 SIGN = 1.0 0 V(IR) = 2454.30 206.10 26.90 3.40 .30 .10 FOR INTERVAL 1 A, B = -.247724D+01 .152373D+02 FOR INTERVAL 2 A, B = -.203624D+01 .134733D+02 FOR INTERVAL 3 A, B = -.206835D+01 .136339D+02 FOR INTERVAL 4 A, B = -.242775D+01 .157903D+02 FOR INTERVAL 5 A, B = -.109861D+01 .648631D+01 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 13 WHICH HAS LAMBDA = 0 ABS(MU)= 0 -.85620000D+07 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 14 WHICH HAS LAMBDA = 1 ABS(MU)= 0 -.12300000D+07 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 15 WHICH HAS LAMBDA = 3 ABS(MU)= 0 -.54000000D+06 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 16 WHICH HAS LAMBDA = 2 ABS(MU)= 0 -.38400000D+06 * R ** -6 0 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -6 POWER 2 = -7 0 ENERGY IN UNITS OF EPSILON = 1.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 16 NPOTL = 16 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .07 CPU SECS. 2040 WORDS OF STORAGE USED. 1============================== ORTHO-NH3-HE /DAVIS-BOGGS PLUS (CORRECTED) LONG-RANGE POTL ============================== 0 ANGULAR MOMENTUM JTOT = 5 **************************** 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.2093 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2369 TO 21.5884 IN 140 STEPS. 0 FOR JTOT = 5. 1 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3469D+01 .2232D+00 TIME = 1.13 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2369 TO 21.5884 IN 140 STEPS. 0 FOR JTOT = 5. 1 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1343D+01 .3879D+00 TIME = .45 0 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.2640 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2836 TO 21.5884 IN 135 STEPS. 0 FOR JTOT = 5. 2 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6801D+01 .1453D+00 TIME = .98 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2836 TO 21.5884 IN 135 STEPS. 0 FOR JTOT = 5. 2 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2651D+01 .2476D+00 TIME = .36 0 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.3359 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3006 TO 21.5884 IN 125 STEPS. 0 FOR JTOT = 5. 3 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6379D+01 .5103D+00 TIME = .78 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3006 TO 21.5884 IN 125 STEPS. 0 FOR JTOT = 5. 3 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2569D+01 .2272D+00 TIME = .30 0 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.3213 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2446 TO 21.5884 IN 118 STEPS. 0 FOR JTOT = 5. 4 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5849D+01 .8953D+00 TIME = .73 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2446 TO 21.5884 IN 118 STEPS. 0 FOR JTOT = 5. 4 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2150D+01 .2639D+00 TIME = .25 0 0 ANGULAR MOMENTUM JTOT = 6 **************************** 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.2220 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2393 TO 25.5437 IN 171 STEPS. 0 FOR JTOT = 6. 1 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4695D+01 .2662D+00 TIME = 1.27 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2393 TO 25.5437 IN 171 STEPS. 0 FOR JTOT = 6. 1 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1460D+01 .4574D+00 TIME = .52 0 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.2764 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2862 TO 25.5437 IN 165 STEPS. 0 FOR JTOT = 6. 2 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9123D+01 .1602D+00 TIME = 1.06 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2862 TO 25.5437 IN 165 STEPS. 0 FOR JTOT = 6. 2 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1709D+01 .2930D+00 TIME = .43 0 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.3499 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3029 TO 25.5437 IN 152 STEPS. 0 FOR JTOT = 6. 3 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8326D+01 .5796D+00 TIME = .88 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3029 TO 25.5437 IN 152 STEPS. 0 FOR JTOT = 6. 3 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1135D+01 .2646D+00 TIME = .38 0 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES 0 INNER CLASSICAL TURNING POINT AT R = 5.3371 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2469 TO 25.5437 IN 144 STEPS. 0 FOR JTOT = 6. 4 ENERGY( 1) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7250D+01 .1052D+01 TIME = .84 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2469 TO 25.5437 IN 144 STEPS. 0 FOR JTOT = 6. 4 ENERGY( 2) = 200.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1393D+01 .3019D+00 TIME = .24 0 1ORTHO-NH3-HE /DAVIS-BOGGS PLUS (CORRECTED) LONG-RANGE POTL ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 300.000000 5 1 6 1 1 .123756E+01 300.000000 5 1 6 2 1 .489359E+00 300.000000 5 1 6 3 1 .100875E+00 300.000000 5 1 6 4 1 .301954E-01 300.000000 5 1 6 6 1 .199583E+00 300.000000 5 1 6 7 1 .385695E-02 300.000000 5 1 6 9 1 .281940E+00 300.000000 5 1 6 10 1 .126552E-04 300.000000 5 1 6 12 1 .802355E-02 300.000000 5 1 6 16 1 .368914E-02 300.000000 5 1 6 1 2 .174697E+00 300.000000 5 1 6 2 2 .177107E+01 300.000000 5 1 6 3 2 .345340E+00 300.000000 5 1 6 4 2 .376699E-01 300.000000 5 1 6 5 2 .191299E+00 300.000000 5 1 6 6 2 .117605E+00 300.000000 5 1 6 7 2 .167138E-01 300.000000 5 1 6 8 2 .154777E+00 300.000000 5 1 6 9 2 .642077E-01 300.000000 5 1 6 10 2 .226092E-05 300.000000 5 1 6 11 2 .185798E-02 300.000000 5 1 6 12 2 .177037E-01 300.000000 5 1 6 16 2 .687039E-03 300.000000 5 1 6 17 2 .343893E-02 300.000000 5 1 6 1 3 .251812E-01 300.000000 5 1 6 2 3 .241480E+00 300.000000 5 1 6 3 3 .222339E+01 300.000000 5 1 6 4 3 .336176E+00 300.000000 5 1 6 5 3 .252062E+00 300.000000 5 1 6 6 3 .170890E+00 300.000000 5 1 6 7 3 .988698E-02 300.000000 5 1 6 8 3 .177674E+00 300.000000 5 1 6 9 3 .374916E-01 300.000000 5 1 6 10 3 .774557E-05 300.000000 5 1 6 11 3 .313947E-01 300.000000 5 1 6 12 3 .730733E-02 300.000000 5 1 6 16 3 .367188E-02 300.000000 5 1 6 17 3 .179301E-02 300.000000 5 1 6 1 4 .716084E-02 300.000000 5 1 6 2 4 .250242E-01 300.000000 5 1 6 3 4 .319373E+00 300.000000 5 1 6 4 4 .308299E+01 300.000000 5 1 6 5 4 .134545E+00 300.000000 5 1 6 6 4 .259711E+00 300.000000 5 1 6 7 4 .312441E+00 300.000000 5 1 6 8 4 .916011E-01 300.000000 5 1 6 9 4 .312716E+00 300.000000 5 1 6 10 4 .123722E-04 300.000000 5 1 6 11 4 .619357E-01 300.000000 5 1 6 12 4 .230073E-01 300.000000 5 1 6 16 4 .392038E-02 300.000000 5 1 6 17 4 .428400E-02 300.000000 5 1 6 2 5 .107598E+00 300.000000 5 1 6 3 5 .202751E+00 300.000000 5 1 6 4 5 .113918E+00 300.000000 5 1 6 5 5 .174020E+01 300.000000 5 1 6 6 5 .628206E+00 300.000000 5 1 6 7 5 .833356E-01 300.000000 5 1 6 8 5 .227165E+00 300.000000 5 1 6 9 5 .468375E-01 300.000000 5 1 6 10 5 .107307E-04 300.000000 5 1 6 11 5 .920298E-02 300.000000 5 1 6 12 5 .954297E-02 300.000000 5 1 6 16 5 .260141E-02 300.000000 5 1 6 17 5 .960576E-02 300.000000 5 1 6 1 6 .400748E-01 300.000000 5 1 6 2 6 .661478E-01 300.000000 5 1 6 3 6 .137459E+00 300.000000 5 1 6 4 6 .219895E+00 300.000000 5 1 6 5 6 .628206E+00 300.000000 5 1 6 6 6 .173809E+01 300.000000 5 1 6 7 6 .382264E-01 300.000000 5 1 6 8 6 .634555E-01 300.000000 5 1 6 9 6 .217358E+00 300.000000 5 1 6 10 6 .284556E-04 300.000000 5 1 6 11 6 .135524E-01 300.000000 5 1 6 12 6 .514845E-02 300.000000 5 1 6 16 6 .959386E-02 300.000000 5 1 6 17 6 .267185E-02 300.000000 5 1 6 1 7 .127046E-02 300.000000 5 1 6 2 7 .154218E-01 300.000000 5 1 6 3 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.918439E+00 200.000000 5 1 6 5 9 .824789E-01 200.000000 5 1 6 6 9 .563703E+00 200.000000 5 1 6 7 9 .723340E-04 200.000000 5 1 6 8 9 .594022E+00 200.000000 5 1 6 9 9 .889823E+01 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 10.79 CPU SECS AND 25387 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----