----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 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:49:24 | | | ----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 14 (AUG 94) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) /INPUT/ DATA ARE -- RUN LABEL = ORTHO-NH3-HE /DAVIS-BOGGS PLUS (CORRECTED) LONG-RANGE POTL SCRATCH CORE STORAGE ALLOCATION IS 1000000(8-BYTE) WORDS ( 7812.50 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 6 COUPLED EQUATIONS SOLVED BY DIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS INTEGRATION PARAMETERS ARE RMIN = 3.20 STEPS = 6.0 RMAX = 12.00 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 9 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 3.240000000 A.M.U. 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. 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. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. ITYPE = 25 L(I) = JTOT + ( 0) * J(I) COLLISION TYPE IS ATOM - NEAR SYM. TOP RIGID ROTOR TARGET ROTATIONAL LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 22 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. *** NOTE. CS OR DLD APPROXIMATION SUBSPACE IS LIMITED BY JZCSMX = 3 CROSS SECTIONS BETWEEN HIGHER J INACCURATE. *** NOTE. CROSS SECTIONS INCOMPLETE BECAUSE OF JZCSMX WILL BE MARKED NEGATIVE AND PRINTED ONLY IF ISIGPR.GE.2 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 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,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 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 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 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 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 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 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 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 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 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 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 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 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 13 WHICH HAS LAMBDA = 0 ABS(MU)= 0 -.85620000D+07 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 14 WHICH HAS LAMBDA = 1 ABS(MU)= 0 -.12300000D+07 * R ** -7 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 15 WHICH HAS LAMBDA = 3 ABS(MU)= 0 -.54000000D+06 * R ** -7 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 16 WHICH HAS LAMBDA = 2 ABS(MU)= 0 -.38400000D+06 * R ** -6 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -6 POWER 2 = -7 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 1.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS MXLAM = 16 NPOTL = 16 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .06 CPU SECS. 2040 WORDS OF STORAGE USED. 1============================== ORTHO-NH3-HE /DAVIS-BOGGS PLUS (CORRECTED) LONG-RANGE POTL ============================== 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 INNER CLASSICAL TURNING POINT AT R = 5.2093 RADIAL INTEGRATION WILL START AT R = 3.2830 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2830 TO 21.5884 IN 140 STEPS. JTOT= 5. 1 E( 1)= 300.000, MAX D/O-D= 3.5D+00 2.2D-01 TIME= .87 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2830 TO 21.5884 IN 140 STEPS. JTOT= 5. 1 E( 2)= 200.000, MAX D/O-D= 1.3D+00 3.9D-01 TIME= .32 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.2640 RADIAL INTEGRATION WILL START AT R = 3.3478 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3478 TO 21.5884 IN 135 STEPS. JTOT= 5. 2 E( 1)= 300.000, MAX D/O-D= 6.8D+00 1.5D-01 TIME= .70 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3478 TO 21.5884 IN 135 STEPS. JTOT= 5. 2 E( 2)= 200.000, MAX D/O-D= 2.7D+00 2.5D-01 TIME= .20 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.3359 RADIAL INTEGRATION WILL START AT R = 3.3754 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3754 TO 21.5884 IN 125 STEPS. JTOT= 5. 3 E( 1)= 300.000, MAX D/O-D= 6.4D+00 5.1D-01 TIME= .63 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3754 TO 21.5884 IN 125 STEPS. JTOT= 5. 3 E( 2)= 200.000, MAX D/O-D= 2.6D+00 2.3D-01 TIME= .20 0 RMAX INCREASED TO 21.59 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.3213 RADIAL INTEGRATION WILL START AT R = 3.3110 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3110 TO 21.5884 IN 118 STEPS. JTOT= 5. 4 E( 1)= 300.000, MAX D/O-D= 5.8D+00 9.0D-01 TIME= .50 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3110 TO 21.5884 IN 118 STEPS. JTOT= 5. 4 E( 2)= 200.000, MAX D/O-D= 2.2D+00 2.6D-01 TIME= .16 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 INNER CLASSICAL TURNING POINT AT R = 5.2219 RADIAL INTEGRATION WILL START AT R = 3.2871 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2871 TO 25.5437 IN 170 STEPS. JTOT= 6. 1 E( 1)= 300.000, MAX D/O-D= 4.7D+00 2.7D-01 TIME= 1.11 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.2871 TO 25.5437 IN 170 STEPS. JTOT= 6. 1 E( 2)= 200.000, MAX D/O-D= 1.5D+00 4.6D-01 TIME= .36 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.2764 RADIAL INTEGRATION WILL START AT R = 3.3521 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3521 TO 25.5437 IN 164 STEPS. JTOT= 6. 2 E( 1)= 300.000, MAX D/O-D= 9.1D+00 1.6D-01 TIME= .85 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3521 TO 25.5437 IN 164 STEPS. JTOT= 6. 2 E( 2)= 200.000, MAX D/O-D= 1.7D+00 2.9D-01 TIME= .24 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.3499 RADIAL INTEGRATION WILL START AT R = 3.3800 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3800 TO 25.5437 IN 152 STEPS. JTOT= 6. 3 E( 1)= 300.000, MAX D/O-D= 8.3D+00 5.8D-01 TIME= .61 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3800 TO 25.5437 IN 152 STEPS. JTOT= 6. 3 E( 2)= 200.000, MAX D/O-D= 1.1D+00 2.6D-01 TIME= .22 0 RMAX INCREASED TO 25.54 FOR THIS PARITY CASE TO ENSURE THAT OPEN CHANNEL MATCHING OCCURS BEYOND THE CENTRIFUGAL BARRIER FOR ALL ENERGIES INNER CLASSICAL TURNING POINT AT R = 5.3369 RADIAL INTEGRATION WILL START AT R = 3.3160 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3160 TO 25.5437 IN 143 STEPS. JTOT= 6. 4 E( 1)= 300.000, MAX D/O-D= 7.3D+00 1.1D+00 TIME= .53 0 DAPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.3160 TO 25.5437 IN 143 STEPS. JTOT= 6. 4 E( 2)= 200.000, MAX D/O-D= 1.4D+00 3.0D-01 TIME= .15 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 1.237763D+00 300.000000 5 1 6 2 1 4.894804D-01 300.000000 5 1 6 3 1 1.009049D-01 300.000000 5 1 6 4 1 3.017422D-02 300.000000 5 1 6 6 1 1.995348D-01 300.000000 5 1 6 7 1 3.857823D-03 300.000000 5 1 6 9 1 2.819931D-01 300.000000 5 1 6 10 1 1.264714D-05 300.000000 5 1 6 12 1 8.023098D-03 300.000000 5 1 6 16 1 3.688611D-03 300.000000 5 1 6 1 2 1.747398D-01 300.000000 5 1 6 2 2 1.771139D+00 300.000000 5 1 6 3 2 3.453478D-01 300.000000 5 1 6 4 2 3.767494D-02 300.000000 5 1 6 5 2 1.912690D-01 300.000000 5 1 6 6 2 1.176327D-01 300.000000 5 1 6 7 2 1.671061D-02 300.000000 5 1 6 8 2 1.548039D-01 300.000000 5 1 6 9 2 6.420066D-02 300.000000 5 1 6 10 2 2.259467D-06 300.000000 5 1 6 11 2 1.857448D-03 300.000000 5 1 6 12 2 1.770056D-02 300.000000 5 1 6 16 2 6.867989D-04 300.000000 5 1 6 17 2 3.439510D-03 300.000000 5 1 6 1 3 2.518858D-02 300.000000 5 1 6 2 3 2.414857D-01 300.000000 5 1 6 3 3 2.223165D+00 300.000000 5 1 6 4 3 3.362114D-01 300.000000 5 1 6 5 3 2.520848D-01 300.000000 5 1 6 6 3 1.709161D-01 300.000000 5 1 6 7 3 9.889068D-03 300.000000 5 1 6 8 3 1.776943D-01 300.000000 5 1 6 9 3 3.749992D-02 300.000000 5 1 6 10 3 7.745819D-06 300.000000 5 1 6 11 3 3.140019D-02 300.000000 5 1 6 12 3 7.308093D-03 300.000000 5 1 6 16 3 3.671901D-03 300.000000 5 1 6 17 3 1.794264D-03 300.000000 5 1 6 1 4 7.155811D-03 300.000000 5 1 6 2 4 2.502758D-02 300.000000 5 1 6 3 4 3.194066D-01 300.000000 5 1 6 4 4 3.082940D+00 300.000000 5 1 6 5 4 1.345447D-01 300.000000 5 1 6 6 4 2.597057D-01 300.000000 5 1 6 7 4 3.124456D-01 300.000000 5 1 6 8 4 9.159385D-02 300.000000 5 1 6 9 4 3.127265D-01 300.000000 5 1 6 10 4 1.236804D-05 300.000000 5 1 6 11 4 6.192920D-02 300.000000 5 1 6 12 4 2.300558D-02 300.000000 5 1 6 16 4 3.919523D-03 300.000000 5 1 6 17 4 4.284189D-03 300.000000 5 1 6 2 5 1.075811D-01 300.000000 5 1 6 3 5 2.027698D-01 300.000000 5 1 6 4 5 1.139178D-01 300.000000 5 1 6 5 5 1.740195D+00 300.000000 5 1 6 6 5 6.282454D-01 300.000000 5 1 6 7 5 8.333085D-02 300.000000 5 1 6 8 5 2.271681D-01 300.000000 5 1 6 9 5 4.683911D-02 300.000000 5 1 6 10 5 1.073528D-05 300.000000 5 1 6 11 5 9.202140D-03 300.000000 5 1 6 12 5 9.542834D-03 300.000000 5 1 6 16 5 2.601556D-03 300.000000 5 1 6 17 5 9.606000D-03 300.000000 5 1 6 1 6 4.006512D-02 300.000000 5 1 6 2 6 6.616362D-02 300.000000 5 1 6 3 6 1.374800D-01 300.000000 5 1 6 4 6 2.198905D-01 300.000000 5 1 6 5 6 6.282454D-01 300.000000 5 1 6 6 6 1.738083D+00 300.000000 5 1 6 7 6 3.822444D-02 300.000000 5 1 6 8 6 6.346187D-02 300.000000 5 1 6 9 6 2.173554D-01 300.000000 5 1 6 10 6 2.845421D-05 300.000000 5 1 6 11 6 1.355120D-02 300.000000 5 1 6 12 6 5.147962D-03 300.000000 5 1 6 16 6 9.594666D-03 300.000000 5 1 6 17 6 2.671514D-03 300.000000 5 1 6 1 7 1.270743D-03 300.000000 5 1 6 2 7 1.541882D-02 300.000000 5 1 6 3 7 1.304907D-02 300.000000 5 1 6 4 7 4.339774D-01 300.000000 5 1 6 5 7 1.367015D-01 300.000000 5 1 6 6 7 6.270595D-02 300.000000 5 1 6 2 8 1.079356D-01 300.000000 5 1 6 3 8 1.771828D-01 300.000000 5 1 6 4 8 9.613526D-02 300.000000 5 1 6 5 8 2.816039D-01 300.000000 5 1 6 6 8 7.866910D-02 300.000000 5 1 6 1 9 7.019039D-02 300.000000 5 1 6 2 9 4.476330D-02 300.000000 5 1 6 3 9 3.739196D-02 300.000000 5 1 6 4 9 3.282321D-01 300.000000 5 1 6 5 9 5.806307D-02 300.000000 5 1 6 6 9 2.694398D-01 300.000000 5 1 6 1 10 1.922642D-04 300.000000 5 1 6 2 10 9.621784D-05 300.000000 5 1 6 3 10 4.717178D-04 300.000000 5 1 6 4 10 7.928374D-04 300.000000 5 1 6 5 10 8.127778D-04 300.000000 5 1 6 6 10 2.154293D-03 300.000000 5 1 6 2 11 4.111173D-03 300.000000 5 1 6 3 11 9.939092D-02 300.000000 5 1 6 4 11 2.063376D-01 300.000000 5 1 6 5 11 3.621151D-02 300.000000 5 1 6 6 11 5.332559D-02 300.000000 5 1 6 1 12 6.339394D-03 300.000000 5 1 6 2 12 3.917744D-02 300.000000 5 1 6 3 12 2.313228D-02 300.000000 5 1 6 4 12 7.665066D-02 300.000000 5 1 6 5 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200.000000 5 1 6 5 6 1.183644D+00 200.000000 5 1 6 6 6 4.472251D+00 200.000000 5 1 6 7 6 9.652778D-06 200.000000 5 1 6 8 6 3.492518D-02 200.000000 5 1 6 9 6 2.166930D-01 200.000000 5 1 6 1 7 1.135619D-05 200.000000 5 1 6 2 7 1.825273D-04 200.000000 5 1 6 3 7 1.394015D-04 200.000000 5 1 6 4 7 7.144491D-03 200.000000 5 1 6 5 7 1.295655D-03 200.000000 5 1 6 6 7 7.121019D-04 200.000000 5 1 6 2 8 1.254517D-01 200.000000 5 1 6 3 8 3.599823D-01 200.000000 5 1 6 4 8 2.032474D-01 200.000000 5 1 6 5 8 6.003688D-01 200.000000 5 1 6 6 8 9.085041D-02 200.000000 5 1 6 1 9 8.332748D-02 200.000000 5 1 6 2 9 7.259302D-02 200.000000 5 1 6 3 9 6.380565D-02 200.000000 5 1 6 4 9 9.184182D-01 200.000000 5 1 6 5 9 8.250740D-02 200.000000 5 1 6 6 9 5.636806D-01 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 14 (AUG 94) | | | | THIS RUN USED 7.79 CPU SECS AND 23968 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----