----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 11:25:03 | | | ----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 = TEST MOLSCAT -- ITYPE=2 MOCK-UP 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 = 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) + +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + INTEGRATION PARAMETERS ARE RMIN = .50 STEPS = 5.0 RMAX = 10.00 IABSDR = 0 AIRY PARAMETERS RMID = .0000 DRAIRY= -1.0000 TOLHI= 1.050000 POWRX = 3.00 RVFAC = 1.05 OVERRIDES INPUT RMID DRAIRY.LT.0 TAKES INITIAL AIRY STEP SIZE FROM MODIFIED LOG-DERIVATIVE VALUE. TOLHI.GE.1 -- AIRY STEP SIZE INCREASED BY FACTOR OF TOLHI AT EACH STEP IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 20.000000000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 40 IN STEPS OF 10 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 = 1250.000000000 (1/CM) = .154980304483 E.V. ENERGY NO. 2 = 1000.000000000 (1/CM) = .123984243586 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 = 22 L(I) = JTOT + ( 0) * J(I) COLLISION TYPE IS DIATOMIC VIB-ROTOR - ATOM. TARGET ROTATIONAL LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 6 ENERGY LEVELS COMPUTED FROM W(E) = 1200.0000, B(E) = 30.0000 WITH ZERO ENERGY AT V=0, J=0 *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. *** NOTE. CS OR DLD APPROXIMATION SUBSPACE IS LIMITED BY JZCSMX = 2 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 V SIG INDX 1 .0000000 0 0 1 2 180.0000000 2 0 2 3 600.0000000 4 0 -3 4 1260.0000000 6 0 -4 5 1200.0000000 0 1 5 6 1380.0000000 2 1 6 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). INTEGRATED OVER DIATOM VIBRATIONAL FUNCTIONS INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 V = 0 V-PRIME= 0 .10000000D+01 * R **-12 -.20000000D+01 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 2 V = 0 V-PRIME= 0 -.20000000D+00 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 0 V = 1 V-PRIME= 1 .11000000D+01 * R **-12 -.22000000D+01 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 V = 1 V-PRIME= 1 -.40000000D+00 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 0 V = 1 V-PRIME= 0 .10000000D+00 * R **-12 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 2 V = 1 V-PRIME= 0 .10000000D-01 * R **-12 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -12 POWER 2 = -6 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 50.00000 CM-1 R IN UNITS OF RM = 3.50000 ANGSTROMS MXLAM = 6 NPOTL = 3 IVCHK. COMPLETED SUCCESSFULLY. ======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .03 CPU SECS. 171 WORDS OF STORAGE USED. 1=========================================== TEST MOLSCAT -- ITYPE=2 MOCK-UP =========================================== ANGULAR MOMENTUM JTOT = 10 **************************** INNER CLASSICAL TURNING POINT AT R = .7404 RADIAL INTEGRATION WILL START AT R = .6387 RMID = .78 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6387 TO .7774 IN 29 STEPS. ** AIRY: RSTART = .777 REND = 10.000 DRMIN = .005 DRMAX = .436 NSTEP = 95 JTOT= 10. 1 E( 1)= 1250.000, MAX D/O-D= 3.2D+00 1.6D-03 TIME= .22 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6387 TO .7774 IN 29 STEPS. ** AIRY: RSTART = .777 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 95 JTOT= 10. 1 E( 2)= 1000.000, MAX D/O-D= 1.9D-01 1.4D-03 TIME= .13 INNER CLASSICAL TURNING POINT AT R = .7477 RADIAL INTEGRATION WILL START AT R = .6422 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6422 TO .7851 IN 28 STEPS. ** AIRY: RSTART = .785 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 10. 2 E( 1)= 1250.000, MAX D/O-D= 4.4D-02 9.5D-07 TIME= .14 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6422 TO .7851 IN 28 STEPS. ** AIRY: RSTART = .785 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 10. 2 E( 2)= 1000.000, MAX D/O-D= 4.8D-02 2.4D-07 TIME= .08 INNER CLASSICAL TURNING POINT AT R = .7489 RADIAL INTEGRATION WILL START AT R = .6429 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6429 TO .7863 IN 28 STEPS. ** AIRY: RSTART = .786 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 10. 3 E( 1)= 1250.000, MAX D/O-D= 6.7D-02 8.0D-07 TIME= .16 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6429 TO .7863 IN 28 STEPS. ** AIRY: RSTART = .786 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 10. 3 E( 2)= 1000.000, MAX D/O-D= 5.9D-02 2.2D-07 TIME= .07 ANGULAR MOMENTUM JTOT = 20 **************************** INNER CLASSICAL TURNING POINT AT R = .7419 RADIAL INTEGRATION WILL START AT R = .6395 RMID = .78 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6395 TO .7790 IN 29 STEPS. ** AIRY: RSTART = .779 REND = 10.000 DRMIN = .005 DRMAX = .436 NSTEP = 95 JTOT= 20. 1 E( 1)= 1250.000, MAX D/O-D= 7.5D+00 3.0D-03 TIME= .23 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6395 TO .7790 IN 29 STEPS. ** AIRY: RSTART = .779 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 95 JTOT= 20. 1 E( 2)= 1000.000, MAX D/O-D= 1.0D-01 2.6D-03 TIME= .13 INNER CLASSICAL TURNING POINT AT R = .7495 RADIAL INTEGRATION WILL START AT R = .6431 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6431 TO .7870 IN 28 STEPS. ** AIRY: RSTART = .787 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 20. 2 E( 1)= 1250.000, MAX D/O-D= 4.2D-02 1.5D-06 TIME= .14 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6431 TO .7870 IN 28 STEPS. ** AIRY: RSTART = .787 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 20. 2 E( 2)= 1000.000, MAX D/O-D= 2.1D-01 4.4D-07 TIME= .08 INNER CLASSICAL TURNING POINT AT R = .7506 RADIAL INTEGRATION WILL START AT R = .6438 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6438 TO .7882 IN 28 STEPS. ** AIRY: RSTART = .788 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 20. 3 E( 1)= 1250.000, MAX D/O-D= 3.1D-02 1.3D-06 TIME= .12 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6438 TO .7882 IN 28 STEPS. ** AIRY: RSTART = .788 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 20. 3 E( 2)= 1000.000, MAX D/O-D= 2.0D-01 4.0D-07 TIME= .08 ANGULAR MOMENTUM JTOT = 30 **************************** INNER CLASSICAL TURNING POINT AT R = .7446 RADIAL INTEGRATION WILL START AT R = .6409 RMID = .78 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6409 TO .7818 IN 30 STEPS. ** AIRY: RSTART = .782 REND = 10.000 DRMIN = .005 DRMAX = .436 NSTEP = 95 JTOT= 30. 1 E( 1)= 1250.000, MAX D/O-D= 2.2D-01 4.2D-03 TIME= .21 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6409 TO .7818 IN 30 STEPS. ** AIRY: RSTART = .782 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 95 JTOT= 30. 1 E( 2)= 1000.000, MAX D/O-D= 1.8D-01 3.4D-03 TIME= .16 INNER CLASSICAL TURNING POINT AT R = .7525 RADIAL INTEGRATION WILL START AT R = .6446 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6446 TO .7902 IN 28 STEPS. ** AIRY: RSTART = .790 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 30. 2 E( 1)= 1250.000, MAX D/O-D= 9.9D-02 1.5D-06 TIME= .15 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6446 TO .7902 IN 28 STEPS. ** AIRY: RSTART = .790 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 30. 2 E( 2)= 1000.000, MAX D/O-D= 3.6D-01 4.0D-07 TIME= .09 INNER CLASSICAL TURNING POINT AT R = .7537 RADIAL INTEGRATION WILL START AT R = .6454 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6454 TO .7914 IN 28 STEPS. ** AIRY: RSTART = .791 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 30. 3 E( 1)= 1250.000, MAX D/O-D= 3.5D-02 1.3D-06 TIME= .14 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6454 TO .7914 IN 28 STEPS. ** AIRY: RSTART = .791 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 30. 3 E( 2)= 1000.000, MAX D/O-D= 3.5D-01 3.4D-07 TIME= .07 ANGULAR MOMENTUM JTOT = 40 **************************** INNER CLASSICAL TURNING POINT AT R = .7485 RADIAL INTEGRATION WILL START AT R = .6429 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6429 TO .7859 IN 30 STEPS. ** AIRY: RSTART = .786 REND = 10.000 DRMIN = .005 DRMAX = .436 NSTEP = 95 JTOT= 40. 1 E( 1)= 1250.000, MAX D/O-D= 1.6D+01 4.9D-03 TIME= .22 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6429 TO .7859 IN 30 STEPS. ** AIRY: RSTART = .786 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 95 JTOT= 40. 1 E( 2)= 1000.000, MAX D/O-D= 5.7D-01 3.8D-03 TIME= .12 INNER CLASSICAL TURNING POINT AT R = .7570 RADIAL INTEGRATION WILL START AT R = .6469 RMID = .79 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6469 TO .7948 IN 29 STEPS. ** AIRY: RSTART = .795 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 40. 2 E( 1)= 1250.000, MAX D/O-D= 2.4D-01 1.6D-06 TIME= .14 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6469 TO .7948 IN 29 STEPS. ** AIRY: RSTART = .795 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 40. 2 E( 2)= 1000.000, MAX D/O-D= 4.6D-01 3.8D-07 TIME= .07 INNER CLASSICAL TURNING POINT AT R = .7582 RADIAL INTEGRATION WILL START AT R = .6476 RMID = .80 OBTAINED FROM RVFAC = 1.050 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6476 TO .7961 IN 29 STEPS. ** AIRY: RSTART = .796 REND = 10.000 DRMIN = .005 DRMAX = .427 NSTEP = 93 JTOT= 40. 3 E( 1)= 1250.000, MAX D/O-D= 2.2D-01 1.3D-06 TIME= .15 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .6476 TO .7961 IN 29 STEPS. ** AIRY: RSTART = .796 REND = 10.000 DRMIN = .000 DRMAX = .000 NSTEP = 93 JTOT= 40. 3 E( 2)= 1000.000, MAX D/O-D= 4.4D-01 3.1D-07 TIME= .07 1 TEST MOLSCAT -- ITYPE=2 MOCK-UP ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) *** N.B. CROSS SECTIONS HAVE BEEN MULTIPLIED BY 10.0 TO ACCOUNT FOR JSTEP 1250.000000 10 10 40 1 1 3.446893D+00 1250.000000 10 10 40 2 1 1.377542D-01 1250.000000 10 10 40 3 1 1.413663D-06 1250.000000 10 10 40 5 1 4.521790D-09 1250.000000 10 10 40 1 2 3.218555D-02 1250.000000 10 10 40 2 2 5.558154D+00 1250.000000 10 10 40 3 2 1.308781D-04 1250.000000 10 10 40 5 2 2.773415D-11 1250.000000 10 10 40 1 3 3.020647D-07 1250.000000 10 10 40 2 3 1.196919D-04 1250.000000 10 10 40 5 3 1.491085D-12 1250.000000 10 10 40 1 5 1.130447D-07 1250.000000 10 10 40 2 5 2.967554D-09 1250.000000 10 10 40 3 5 1.744569D-10 1250.000000 10 10 40 5 5 2.722891D+02 1000.000000 10 10 40 1 1 7.862116D+00 1000.000000 10 10 40 2 1 1.115091D-01 1000.000000 10 10 40 3 1 2.061414D-07 1000.000000 10 10 40 1 2 2.719735D-02 1000.000000 10 10 40 2 2 1.359724D+01 1000.000000 10 10 40 3 2 3.070992D-05 1000.000000 10 10 40 1 3 5.726150D-08 1000.000000 10 10 40 2 3 3.497518D-05 ----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 3.21 CPU SECS AND 719 OF THE ALLOCATED 1000000 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 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:25:11 | | | ----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 = TEST MOLSCAT -- ITYPE=2 MOCK-UP -- * IOS * 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 = 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) + +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + INTEGRATION PARAMETERS ARE RMIN = .50 STEPS = 5.0 RMAX = 10.00 IABSDR = 0 AIRY PARAMETERS RMID = .0000 DRAIRY= -1.0000 TOLHI= 1.050000 POWRX = 3.00 RVFAC = 1.05 OVERRIDES INPUT RMID DRAIRY.LT.0 TAKES INITIAL AIRY STEP SIZE FROM MODIFIED LOG-DERIVATIVE VALUE. TOLHI.GE.1 -- AIRY STEP SIZE INCREASED BY FACTOR OF TOLHI AT EACH STEP IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 20.000000000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 40 IN STEPS OF 10 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 1250.000000000 (1/CM) = .154980304483 E.V. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- ******************* ****** I O S ****** ******************* 0 PROCESSED BY IOSBIN ROUTINE (FEB 94). 0 INPUT ITYPE = 102 0 BASIS TAKEN FROM NLEVEL, JLEVEL INPUT. NO. OF LEVELS (NLEVEL) = 6 0 0 2 0 4 0 6 0 0 1 2 1 IOSBIN (FEB 92). LEVEL 2 V,J = 2 0 DUPLICATES AN EARLIER VIB LEVEL. VIBRATIONAL VALUE IGNORED, HIGHER J-VALUE KEPT. IOSBIN (FEB 92). LEVEL 2 V,J = 4 0 DUPLICATES AN EARLIER VIB LEVEL. VIBRATIONAL VALUE IGNORED, HIGHER J-VALUE KEPT. IOSBIN (FEB 92). LEVEL 2 V,J = 6 0 DUPLICATES AN EARLIER VIB LEVEL. VIBRATIONAL VALUE IGNORED, HIGHER J-VALUE KEPT. IOSBIN (FEB 92). LEVEL 3 V,J = 2 1 DUPLICATES AN EARLIER VIB LEVEL. VIBRATIONAL VALUE IGNORED, HIGHER J-VALUE KEPT. 0 IOSBIN (FEB 92). NUMBER OF VIB. CHANNELS (NVC) = 2 0 TARGET ENERGY LEVELS (TAKING V = 0 AS ZERO ENERGY) COMPUTED FROM WE = 1200.0000 LEVEL 1 LEVV = 0 EV = .0000 LEVEL 2 LEVV = 1 EV = 1200.0000 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). INTEGRATED OVER DIATOM VIBRATIONAL FUNCTIONS INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 V = 0 V-PRIME= 0 .10000000D+01 * R **-12 -.20000000D+01 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 2 V = 0 V-PRIME= 0 -.20000000D+00 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 0 V = 1 V-PRIME= 1 .11000000D+01 * R **-12 -.22000000D+01 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 V = 1 V-PRIME= 1 -.40000000D+00 * R ** -6 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 0 V = 1 V-PRIME= 0 .10000000D+00 * R **-12 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 2 V = 1 V-PRIME= 0 .10000000D-01 * R **-12 NUMBER OF UNIQUE POWERS = 2 POWER 1 = -12 POWER 2 = -6 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 50.00000 CM-1 R IN UNITS OF RM = 3.50000 ANGSTROMS MXLAM = 6 NPOTL = 3 IVCHK. COMPLETED SUCCESSFULLY. ======================================================================================================================== 0 IOSDRV ENTERED. SET-UP FOR INFINITE ORDER SUDDEN CALCULATION. 0 * * * NOTE. * * * NOTE. USE WILL BE MADE OF FACT THAT POTENTIAL HAS ONLY EVEN LEGENDRE TERMS. 0 * * * NOTE. NGL = 8 TAKEN FROM &BASIS IOSNGP(1) = 8 0 THETA INTEGRATION DONE BY 8-POINT GAUSSIAN QUADRATURE. POINTS/WEIGHTS ARE .019855 .101229 .101667 .222381 .237234 .313707 .408283 .362684 .591717 .362684 .762766 .313707 .898333 .222381 .980145 .101229 0 LMAX TAKEN FROM &INPUT LMAX = 11 0 STORAGE ALLOCATED FOR NVC (NO. VIB. CHANNELS) = 2 NGPT (NO. GAUSS PTS.) = 8 LMAX (NO. LEGENDRE COEFFS.) = 11 MXXXXL (NO. SYMMETRIES IN POTL) = 2 NQL (NO. QLT) = 11 NIXQL (NO. INDICES IN IXQL) = 2 NEXT LOCATION = 422 0 TIME TO SET UP CALCULATION WAS .03 SECONDS. EXIT IOSDRV 0======================================================================================================================== 1 IOSCLC (MAY 92). ENERGY( 1) = 1250.0000 (1/CM). 0 ***** PARTIAL WAVE = 10 FOR ENERGY( 1) = 1250.0000 ***** 0 ***** PARTIAL WAVE = 20 FOR ENERGY( 1) = 1250.0000 ***** 0 ***** PARTIAL WAVE = 30 FOR ENERGY( 1) = 1250.0000 ***** 0 ***** PARTIAL WAVE = 40 FOR ENERGY( 1) = 1250.0000 ***** 1 ***** ***** ***** END OF CALCULATION FOR ENERGY = 1250.0000 (1/CM) ***** ***** ***** PARTIAL WAVES 10 ( 10 ) 40 0 ***** ***** ***** TIME WAS 2.71 SEC. 0 ***** ***** STORAGE SO FAR USED 449 OF THE 1000000 AVAILABLE WORDS. 0 FOR ORIENTATION 1 SIG( 1, 1) = 5.7799E-01 SIG( 1, 2) = 1.4915E-09 SIG( 2, 1) = 3.7288E-08 SIG( 2, 2) = 2.0470E+01 0 FOR ORIENTATION 2 SIG( 1, 1) = 5.6886E-01 SIG( 1, 2) = 1.4297E-09 SIG( 2, 1) = 3.5743E-08 SIG( 2, 2) = 2.0771E+01 0 FOR ORIENTATION 3 SIG( 1, 1) = 5.2834E-01 SIG( 1, 2) = 1.1071E-09 SIG( 2, 1) = 2.7678E-08 SIG( 2, 2) = 2.2002E+01 0 FOR ORIENTATION 4 SIG( 1, 1) = 4.4404E-01 SIG( 1, 2) = 3.7757E-10 SIG( 2, 1) = 9.4392E-09 SIG( 2, 2) = 2.4336E+01 0 FOR ORIENTATION 5 SIG( 1, 1) = 3.5458E-01 SIG( 1, 2) = 4.4234E-10 SIG( 2, 1) = 1.1058E-08 SIG( 2, 2) = 2.7650E+01 0 FOR ORIENTATION 6 SIG( 1, 1) = 3.4867E-01 SIG( 1, 2) = 2.1430E-09 SIG( 2, 1) = 5.3574E-08 SIG( 2, 2) = 8.1260E+00 0 FOR ORIENTATION 7 SIG( 1, 1) = 4.5943E-01 SIG( 1, 2) = 2.5137E-09 SIG( 2, 1) = 6.2842E-08 SIG( 2, 2) = 2.6583E+01 0 FOR ORIENTATION 8 SIG( 1, 1) = 5.9011E-01 SIG( 1, 2) = 2.0432E-09 SIG( 2, 1) = 5.1079E-08 SIG( 2, 2) = 3.3747E+01 0 AVERAGE OVER ORIENTATIONS SIG( 1, 1) = 4.5584E-01 SIG( 1, 2) = 1.2758E-09 SIG( 2, 1) = 3.1896E-08 SIG( 2, 2) = 2.2162E+01 1 STATE-TO-STATE CROSS SECTIONS (IN ANG**2) FOR KINETIC ENERGY = 1250.0000 (1/CM). 0 PROCESSED BY IOSOUT (FEB 92). 0 CROSS SECTIONS (BUT NOT QL) MULTIPLIED BY JSTEP = 10 0 NO. OF VIBRATIONAL LEVELS = 2. LEVELS ARE 0 1 0 MAXIMUM J-VALUE REQUESTED IS 6 0 QLOLD(0) 1 TO 1 = -1.4408E-01 1 TO 2 = 6.8656E-10 2 TO 1 = 1.7164E-08 2 TO 2 = -9.3040E+00 0 Q( 0 ) 1 TO 1 = 3.1176E-01 1 TO 2 = 6.8656E-10 2 TO 1 = 1.7164E-08 2 TO 2 = 1.2858E+01 0 Q( 1 ) 1 TO 1 = 0.0000E+00 1 TO 2 = 0.0000E+00 2 TO 1 = 0.0000E+00 2 TO 2 = 0.0000E+00 0 Q( 2 ) 1 TO 1 = 1.3328E-01 1 TO 2 = 2.0521E-11 2 TO 1 = 5.1302E-10 2 TO 2 = 1.9201E+00 0 Q( 3 ) 1 TO 1 = 0.0000E+00 1 TO 2 = 0.0000E+00 2 TO 1 = 0.0000E+00 2 TO 2 = 0.0000E+00 0 Q( 4 ) 1 TO 1 = 1.0452E-02 1 TO 2 = 1.9664E-10 2 TO 1 = 4.9159E-09 2 TO 2 = 2.7864E+00 0 Q( 5 ) 1 TO 1 = 0.0000E+00 1 TO 2 = 0.0000E+00 2 TO 1 = 0.0000E+00 2 TO 2 = 0.0000E+00 0 Q( 6 ) 1 TO 1 = 3.4239E-04 1 TO 2 = 2.0286E-10 2 TO 1 = 5.0714E-09 2 TO 2 = 2.3386E+00 0 Q( 7 ) 1 TO 1 = 0.0000E+00 1 TO 2 = 0.0000E+00 2 TO 1 = 0.0000E+00 2 TO 2 = 0.0000E+00 0 Q( 8 ) 1 TO 1 = 6.1570E-06 1 TO 2 = 9.0910E-11 2 TO 1 = 2.2728E-09 2 TO 2 = 1.0182E+00 0 Q( 9 ) 1 TO 1 = 0.0000E+00 1 TO 2 = 0.0000E+00 2 TO 1 = 0.0000E+00 2 TO 2 = 0.0000E+00 0 Q( 10 ) 1 TO 1 = 6.4230E-08 1 TO 2 = 6.7863E-11 2 TO 1 = 1.6966E-09 2 TO 2 = 1.0708E+00 0 ***** ***** ***** BELOW FOR VIB LEVEL 1 TO 1 0 FOR INITIAL LEVEL J = 0 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.1176E+00 1 0.0000E+00 2 1.3328E+00 3 0.0000E+00 4 1.0452E-01 5 0.0000E+00 6 3.4239E-03 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 3.6507E+00 2 0.0000E+00 3 8.4614E-01 4 0.0000E+00 5 5.9644E-02 6 0.0000E+00 0 FOR INITIAL LEVEL J = 2 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 2.6656E-01 1 0.0000E+00 2 3.5283E+00 3 0.0000E+00 4 7.1367E-01 5 0.0000E+00 6 4.8399E-02 0 FOR INITIAL LEVEL J = 3 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 3.6263E-01 2 0.0000E+00 3 3.4928E+00 4 0.0000E+00 5 6.5827E-01 6 0.0000E+00 0 FOR INITIAL LEVEL J = 4 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.1613E-02 1 0.0000E+00 2 3.9648E-01 3 0.0000E+00 4 3.4812E+00 5 0.0000E+00 6 6.2746E-01 0 FOR INITIAL LEVEL J = 5 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.6267E-02 2 0.0000E+00 3 4.1890E-01 4 0.0000E+00 5 3.4758E+00 6 0.0000E+00* 0 FOR INITIAL LEVEL J = 6 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 2.6337E-04 1 0.0000E+00 2 1.8615E-02 3 0.0000E+00 4 4.3439E-01 5 0.0000E+00* 6 3.4729E+00* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. 0 ***** ***** ***** BELOW FOR VIB LEVEL 1 TO 2 0 FOR INITIAL LEVEL J = 0 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 6.8656E-09 1 0.0000E+00 2 2.0521E-10 3 0.0000E+00 4 1.9664E-09 5 0.0000E+00 6 2.0286E-09 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 6.9477E-09 2 0.0000E+00 3 9.9707E-10 4 0.0000E+00 5 2.0287E-09 6 0.0000E+00 0 FOR INITIAL LEVEL J = 2 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 4.1041E-11 1 0.0000E+00 2 7.4861E-09 3 0.0000E+00 4 1.2546E-09 5 0.0000E+00 6 1.7096E-09 0 FOR INITIAL LEVEL J = 3 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 4.2731E-10 2 0.0000E+00 3 7.7507E-09 4 0.0000E+00 5 1.1243E-09 6 0.0000E+00 0 FOR INITIAL LEVEL J = 4 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 2.1849E-10 1 0.0000E+00 2 6.9702E-10 3 0.0000E+00 4 7.7041E-09 5 0.0000E+00 6 1.0703E-09 0 FOR INITIAL LEVEL J = 5 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 5.5328E-10 2 0.0000E+00 3 7.1549E-10 4 0.0000E+00 5 7.6938E-09 6 0.0000E+00* 0 FOR INITIAL LEVEL J = 6 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.5604E-10 1 0.0000E+00 2 6.5755E-10 3 0.0000E+00 4 7.4097E-10 5 0.0000E+00* 6 7.5993E-09* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. 0 ***** ***** ***** BELOW FOR VIB LEVEL 2 TO 1 0 FOR INITIAL LEVEL J = 0 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.7164E-07 1 0.0000E+00 2 5.1302E-09 3 0.0000E+00 4 4.9159E-08 5 0.0000E+00 6 5.0714E-08 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.7369E-07 2 0.0000E+00 3 2.4927E-08 4 0.0000E+00 5 5.0717E-08 6 0.0000E+00 0 FOR INITIAL LEVEL J = 2 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.0260E-09 1 0.0000E+00 2 1.8715E-07 3 0.0000E+00 4 3.1366E-08 5 0.0000E+00 6 4.2741E-08 0 FOR INITIAL LEVEL J = 3 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.0683E-08 2 0.0000E+00 3 1.9377E-07 4 0.0000E+00 5 2.8109E-08 6 0.0000E+00 0 FOR INITIAL LEVEL J = 4 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 5.4621E-09 1 0.0000E+00 2 1.7425E-08 3 0.0000E+00 4 1.9260E-07 5 0.0000E+00 6 2.6757E-08 0 FOR INITIAL LEVEL J = 5 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.3832E-08 2 0.0000E+00 3 1.7887E-08 4 0.0000E+00 5 1.9235E-07 6 0.0000E+00* 0 FOR INITIAL LEVEL J = 6 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.9011E-09 1 0.0000E+00 2 1.6439E-08 3 0.0000E+00 4 1.8524E-08 5 0.0000E+00* 6 1.8998E-07* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. 0 ***** ***** ***** BELOW FOR VIB LEVEL 2 TO 2 0 FOR INITIAL LEVEL J = 0 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.2858E+02 1 0.0000E+00 2 1.9201E+01 3 0.0000E+00 4 2.7864E+01 5 0.0000E+00 6 2.3386E+01 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.3626E+02 2 0.0000E+00 3 2.3905E+01 4 0.0000E+00 5 2.6274E+01 6 0.0000E+00 0 FOR INITIAL LEVEL J = 2 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.8402E+00 1 0.0000E+00 2 1.4203E+02 3 0.0000E+00 4 2.4472E+01 5 0.0000E+00 6 2.1972E+01 0 FOR INITIAL LEVEL J = 3 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 1.0245E+01 2 0.0000E+00 3 1.4422E+02 4 0.0000E+00 5 2.2045E+01 6 0.0000E+00 0 FOR INITIAL LEVEL J = 4 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.0960E+00 1 0.0000E+00 2 1.3595E+01 3 0.0000E+00 4 1.4340E+02 5 0.0000E+00 6 2.1623E+01 0 FOR INITIAL LEVEL J = 5 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 0.0000E+00 1 7.1655E+00 2 0.0000E+00 3 1.4029E+01 4 0.0000E+00 5 1.4373E+02 6 0.0000E+00* 0 FOR INITIAL LEVEL J = 6 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 1.7989E+00 1 0.0000E+00 2 8.4508E+00 3 0.0000E+00 4 1.4970E+01 5 0.0000E+00* 6 1.4237E+02* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. ----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 2.77 CPU SECS AND 449 OF THE ALLOCATED 1000000 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 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:25:19 | | | ----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)