----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 11:43:18 | | | ----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 = HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 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 = 2 COUPLED EQUATIONS SOLVED BY METHOD OF DEVOGELAERE. INTEGRATION PARAMETERS ARE RMIN = -2.00 RMAX = 6.00 STEST = .10D-02 STEPS = 10.0 (PER WAVELENGTH) STABIL = 5.0 (STEPS PER STABILIZATION) IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 9 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ***** WARNING - NO SCRATCH FILE SPECIFIED BY ISCRU PARAMETER - FULL CALCULATION WILL BE DONE AT EACH ENERGY REDUCED MASS FOR COLLISION = 4.002600000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 0 IN STEPS OF 1 0 INPUT ENERGY VALUES CONVERTED FROM EV TO INTERNAL WORKING UNITS OF 1/CM DUE TO INTEGER INPUT = 5 INPUT ENERGY LIST IS .200000D-01 .220000D-01 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 161.310820000 (1/CM) = .020000000000 E.V. ENERGY NO. 2 = 177.441902000 (1/CM) = .022000000000 E.V. PRINT LEVEL (PRNTLV) = 11 OTHER PRINT CONTROLS ISIGPR = 0 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COLLISION TYPE IS ATOM - CORRUGATED SURFACE LATTICE LENGTHS ARE 2.840000 AND 2.840000 A RECIPROCAL LATTICE ANGLE IS 90.000 DEGREES, COSINE = .000000 BASIS FUNCTIONS GENERATED WITH EMIN = .000 EMAX = 190.000 G1MAX = 3 G2MAX = 3 LEVEL ENERGY(1/CM) J1 J2 SIG INDX 1 .0000000 0 0 1 2 20.6147173 0 -1 2 3 20.6147173 -1 0 3 4 20.6147173 0 1 4 5 20.6147173 1 0 5 6 41.2294346 -1 -1 6 7 41.2294346 1 -1 7 8 41.2294346 -1 1 8 9 41.2294346 1 1 9 10 82.4588691 0 -2 10 11 82.4588691 -2 0 11 12 82.4588691 0 2 12 13 82.4588691 2 0 13 14 103.0735864 1 -2 14 15 103.0735864 -2 1 15 16 103.0735864 -1 -2 16 17 103.0735864 -1 2 17 18 103.0735864 1 2 18 19 103.0735864 2 -1 19 20 103.0735864 -2 -1 20 21 103.0735864 2 1 21 22 164.9177382 -2 2 22 23 164.9177382 -2 -2 23 24 164.9177382 2 -2 24 25 164.9177382 2 2 25 26 185.5324555 -3 0 26 27 185.5324555 0 3 27 28 185.5324555 0 -3 28 29 185.5324555 3 0 29 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- *** POTENL. CURRENT CODE IGNORES INPUT &POTL NPOTL = 2 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF SURFACE FOURIER COMPONENTS NPOTL = 2 FROM SURBAS INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 .76300000D+01 * EXP( -2.2000 * R ) -.15260000D+02 * EXP( -1.1000 * R ) INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 1 L2 = 0 -.76300000D+00 * EXP( -2.2000 * R ) NUMBER OF UNIQUE POWERS = 0 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 8.06548 CM-1 R IN UNITS OF RM = 1.00000 ANGSTROMS MXLAM = 2 NPOTL = 2 IVCHK. COMPLETED SUCCESSFULLY. ======================================================================================================================== 0 NOTE. MAXIMUM LEVEL FOR WHICH CROSS SECTIONS ARE ACCUMULATED MAY BE LIMITED BY MXSIG = 1 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .02 CPU SECS. 93 WORDS OF STORAGE USED. 1 ============================ HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ============================= TOTAL ANGULAR MOMENTUM, JTOT = 0 SYMMETRY BLOCK = 1 18 CHANNEL BASIS FOR THETA = 30.000 PHI = .000 DEGREES CORRESPONDING TO K = ( 3.094387 .000000 ) A-1 SYMMETRIZED BASIS USED FOR THESE ANGLES NOTE THAT CALCULATED INTENSITIES FOR OUT-OF-PLANE BEAMS ARE IMPLICITLY SUMMED OVER EQUIVALENT PAIRS BASIS FUNCTIONS LIMITED BY EMAXK = 1000.000 CHANNEL NO. TARGET LEVEL ORBITAL L TARGET ENERGY(1/CM) 1 1 0 40.3277050 2 3 0 3.2763408 3 4 0 60.9424223 4 5 0 118.6085037 5 8 0 23.8910581 6 9 0 139.2232210 7 11 0 7.4544112 8 12 0 122.7865741 9 13 0 238.1187370 10 15 0 28.0691285 11 17 0 85.7352100 12 18 0 201.0673728 13 21 0 258.7334543 14 22 0 89.9132804 15 25 0 320.5776061 16 26 0 52.8619162 17 27 0 225.8601605 18 29 0 398.8584048 ---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- JTOT = 0 SYMMETRY BLOCK = 1 ENERGY( 1) = 161.310820000 (1/CM) FINDRM: AT R = -1.9980 SMALLEST V-E IS 884.22 FINDRM: AT R = -1.6173 SMALLEST V-E IS 302.17 FINDRM: AT R = -1.4197 SMALLEST V-E IS 155.18 FINDRM: AT R = -1.2111 SMALLEST V-E IS 61.54 FINDRM: AT R = -1.0739 SMALLEST V-E IS 22.41 FINDRM: AT R = -.9954 SMALLEST V-E IS 5.67 FINDRM: AT R = -.9688 SMALLEST V-E IS .77 FINDRM: AT R = -.9646 SMALLEST V-E IS .03 INNER CLASSICAL TURNING POINT AT R = -.9644 FINDRM: STEP 1 AT R = -1.3546 .3380 120.52 FINDRM: STEP 2 AT R = -1.6926 .1720 379.58 FINDRM: STEP 3 AT R = -1.8646 .1285 618.75 FINDRM: STEP 4 AT R = -1.9931 .1031 872.90 FINDRM: STEP 5 AT R = -2.0962 .0838 1139.93 FINDRM: STEP 6 AT R = -2.1800 .0838 1409.31 RADIAL INTEGRATION WILL START AT R = -2.1800 0 INTEGRATION STARTED AT RMIN = -.2180D+01. STEP SIZE = .5129D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 161 STEPS. R = .6026D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .6539D+01. LARGEST CHANGE = .3805D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = .7052D+01. LARGEST CHANGE = .2216D-02 S-MATRIX NOT CONVERGED AFTER 3 TRIES. R = .7564D+01. LARGEST CHANGE = .1076D-02 S-MATRIX CONVERGED AFTER 4 TRIES IN ASYMPTOTIC REGION. R = .8077D+01. TEST = .7498E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 .61256018E+01 2 11 0 .60440860E+01 3 8 0 .57121214E+01 4 15 0 .56246164E+01 5 1 0 .53596350E+01 6 26 0 .50744084E+01 7 4 0 .48817028E+01 8 17 0 .42360753E+01 9 22 0 .41173185E+01 10 5 0 .31841869E+01 11 12 0 .30244047E+01 12 9 0 .22900612E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 .136431E-01 .414117E+00 -.100206E+00 .600147E-01 -2 0 .662908E-01 .468444E+00 -.252426E+00 .507150E-01 -1 1 .144160E+00 .790148E-01 .333846E+00 .180851E+00 -2 1 .246611E+00 .349717E+00 -.291178E+00 .402276E+00 0 0 .223580E-01 .157641E+00 .819820E-01 .125048E+00 -3 0 .467204E-02 .403545E+00 -.561794E-01 .389348E-01 0 1 .432450E-01 -.314429E+00 -.819039E-01 -.191146E+00 -1 2 .999558E-01 .132632E+00 .212584E+00 .234016E+00 -2 2 .824717E-01 .359517E+00 -.182382E+00 .221830E+00 1 0 .285067E-01 -.210652E+00 .413183E-01 -.163706E+00 0 2 .473785E-01 -.158525E+00 .118330E+00 -.182693E+00 1 1 .200707E+00 -.191939E+00 .159834E+00 -.418522E+00 FINISHED JTOT = 0 M = 1 ENERGY( 1) = 161.310820000 STEP TIME = .68 SECS ---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- JTOT = 0 SYMMETRY BLOCK = 1 ENERGY( 2) = 177.441902000 (1/CM) NOTE: K VECTORS PARALLEL TO SURFACE WERE CALCULATED FOR ENERGY(1) SUBSEQUENT ENERGY( 2) = 177.4419 CORRESPONDS TO THETA = 28.4721 DEGREES 0 INTEGRATION STARTED AT RMIN = -.2180D+01. STEP SIZE = .4885D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 169 STEPS. R = .6027D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .6516D+01. LARGEST CHANGE = .2514D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = .7005D+01. LARGEST CHANGE = .1605D-02 S-MATRIX CONVERGED AFTER 3 TRIES IN ASYMPTOTIC REGION. R = .7493D+01. TEST = .8783E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 .64306368E+01 2 11 0 .63530360E+01 3 8 0 .60380811E+01 4 15 0 .59553674E+01 5 1 0 .57057672E+01 6 26 0 .54387234E+01 7 4 0 .52593834E+01 8 17 0 .46663075E+01 9 22 0 .45587721E+01 10 5 0 .37375310E+01 11 12 0 .36023764E+01 12 9 0 .30123864E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 .165426E-01 -.499465E+00 -.128617E+00 -.432294E-03 -2 0 .729517E-01 -.429629E+00 -.244121E+00 -.115570E+00 -1 1 .118541E+00 .164634E+00 .175943E+00 .295947E+00 -2 1 .242000E+00 .440096E+00 -.457498E+00 .180818E+00 0 0 .178976E-01 .231106E+00 .158442E-01 .132841E+00 -3 0 .441805E-02 .497087E+00 -.664573E-01 .121631E-02 0 1 .228157E-01 -.261239E+00 -.106574E-01 -.150672E+00 -1 2 .107673E+00 .229380E+00 .423943E-01 .325386E+00 -2 2 .894830E-01 .444282E+00 -.280992E+00 .102598E+00 1 0 .118925E-01 -.145183E+00 .667403E-01 -.862454E-01 0 2 .575626E-01 -.589511E-01 .223651E+00 -.868492E-01 1 1 .238223E+00 -.143686E+00 .302321E+00 -.383177E+00 FINISHED JTOT = 0 M = 1 ENERGY( 2) = 177.441902000 STEP TIME = .67 SECS ============================ HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ============================= TOTAL ANGULAR MOMENTUM, JTOT = 0 SYMMETRY BLOCK = 2 29 CHANNEL BASIS FOR THETA = 30.000 PHI = .001 DEGREES CORRESPONDING TO K = ( 3.094387 .000054 ) A-1 BASIS FUNCTIONS LIMITED BY EMAXK = 1000.000 CHANNEL NO. TARGET LEVEL ORBITAL L TARGET ENERGY(1/CM) 1 1 0 40.3277050 2 2 0 60.9414158 3 3 0 3.2763408 4 4 0 60.9434287 5 5 0 118.6085037 6 6 0 23.8900517 7 7 0 139.2222145 8 8 0 23.8920646 9 9 0 139.2242275 10 10 0 122.7845612 11 11 0 7.4544113 12 12 0 122.7885870 13 13 0 238.1187370 14 14 0 201.0653599 15 15 0 28.0701350 16 16 0 85.7331970 17 17 0 85.7372229 18 18 0 201.0693858 19 19 0 258.7324478 20 20 0 28.0681221 21 21 0 258.7344607 22 22 0 89.9152933 23 23 0 89.9112675 24 24 0 320.5755932 25 25 0 320.5796190 26 26 0 52.8619162 27 27 0 225.8631799 28 28 0 225.8571411 29 29 0 398.8584048 ---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- JTOT = 0 SYMMETRY BLOCK = 2 ENERGY( 1) = 161.310820000 (1/CM) FINDRM: AT R = -1.9980 SMALLEST V-E IS 884.22 FINDRM: AT R = -1.6173 SMALLEST V-E IS 302.17 FINDRM: AT R = -1.4197 SMALLEST V-E IS 155.18 FINDRM: AT R = -1.2111 SMALLEST V-E IS 61.54 FINDRM: AT R = -1.0739 SMALLEST V-E IS 22.41 FINDRM: AT R = -.9954 SMALLEST V-E IS 5.67 FINDRM: AT R = -.9688 SMALLEST V-E IS .77 FINDRM: AT R = -.9646 SMALLEST V-E IS .03 INNER CLASSICAL TURNING POINT AT R = -.9644 FINDRM: STEP 1 AT R = -1.3546 .3380 120.52 FINDRM: STEP 2 AT R = -1.6926 .1720 379.58 FINDRM: STEP 3 AT R = -1.8646 .1285 618.75 FINDRM: STEP 4 AT R = -1.9931 .1031 872.90 FINDRM: STEP 5 AT R = -2.0962 .0838 1139.93 FINDRM: STEP 6 AT R = -2.1800 .0838 1409.31 RADIAL INTEGRATION WILL START AT R = -2.1800 0 INTEGRATION STARTED AT RMIN = -.2180D+01. STEP SIZE = .5129D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 161 STEPS. R = .6026D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .6539D+01. LARGEST CHANGE = .4367D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = .7052D+01. LARGEST CHANGE = .2314D-02 S-MATRIX NOT CONVERGED AFTER 3 TRIES. R = .7564D+01. LARGEST CHANGE = .1334D-02 S-MATRIX CONVERGED AFTER 4 TRIES IN ASYMPTOTIC REGION. R = .8077D+01. TEST = .7574E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 .61256018E+01 2 11 0 .60440860E+01 3 6 0 .57121424E+01 4 8 0 .57121005E+01 5 20 0 .56246376E+01 6 15 0 .56245951E+01 7 1 0 .53596350E+01 8 26 0 .50744084E+01 9 2 0 .48817272E+01 10 4 0 .48816783E+01 11 16 0 .42361317E+01 12 17 0 .42360188E+01 13 23 0 .41173765E+01 14 22 0 .41172604E+01 15 5 0 .31841869E+01 16 10 0 .30244838E+01 17 12 0 .30243257E+01 18 7 0 .22901134E+01 19 9 0 .22900090E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 .136431E-01 .414117E+00 -.100206E+00 .600147E-01 -2 0 .662908E-01 .468444E+00 -.252426E+00 .507150E-01 -1 -1 .720783E-01 .790169E-01 .236060E+00 .127883E+00 -1 1 .720820E-01 .790127E-01 .236070E+00 .127880E+00 -2 -1 .123306E+00 .349721E+00 -.205902E+00 .284448E+00 -2 1 .123305E+00 .349713E+00 -.205887E+00 .284456E+00 0 0 .223580E-01 .157641E+00 .819820E-01 .125048E+00 -3 0 .467204E-02 .403545E+00 -.561794E-01 .389348E-01 0 -1 .216208E-01 -.314435E+00 -.579173E-01 -.135153E+00 0 1 .216242E-01 -.314424E+00 -.579122E-01 -.135168E+00 -1 -2 .499801E-01 .132641E+00 .150314E+00 .165487E+00 -1 2 .499756E-01 .132623E+00 .150326E+00 .165462E+00 -2 -2 .412372E-01 .359523E+00 -.128972E+00 .156855E+00 -2 2 .412345E-01 .359510E+00 -.128955E+00 .156861E+00 1 0 .285067E-01 -.210652E+00 .413183E-01 -.163706E+00 0 -2 .236920E-01 -.158513E+00 .836860E-01 -.129184E+00 0 2 .236866E-01 -.158536E+00 .836579E-01 -.129182E+00 1 -1 .100356E+00 -.191932E+00 .113033E+00 -.295938E+00 1 1 .100351E+00 -.191946E+00 .113006E+00 -.295941E+00 FINISHED JTOT = 0 M = 2 ENERGY( 1) = 161.310820000 STEP TIME = 2.00 SECS ---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- JTOT = 0 SYMMETRY BLOCK = 2 ENERGY( 2) = 177.441902000 (1/CM) NOTE: K VECTORS PARALLEL TO SURFACE WERE CALCULATED FOR ENERGY(1) SUBSEQUENT ENERGY( 2) = 177.4419 CORRESPONDS TO THETA = 28.4721 DEGREES 0 INTEGRATION STARTED AT RMIN = -.2180D+01. STEP SIZE = .4885D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 169 STEPS. R = .6027D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .6516D+01. LARGEST CHANGE = .1860D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = .7005D+01. LARGEST CHANGE = .1816D-02 S-MATRIX CONVERGED AFTER 3 TRIES IN ASYMPTOTIC REGION. R = .7493D+01. TEST = .8054E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 .64306368E+01 2 11 0 .63530360E+01 3 6 0 .60381009E+01 4 8 0 .60380613E+01 5 20 0 .59553875E+01 6 15 0 .59553473E+01 7 1 0 .57057672E+01 8 26 0 .54387234E+01 9 2 0 .52594061E+01 10 4 0 .52593607E+01 11 16 0 .46663587E+01 12 17 0 .46662562E+01 13 23 0 .45588245E+01 14 22 0 .45587197E+01 15 5 0 .37375310E+01 16 10 0 .36024427E+01 17 12 0 .36023101E+01 18 7 0 .30124261E+01 19 9 0 .30123468E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 .165426E-01 -.499465E+00 -.128617E+00 -.432292E-03 -2 0 .729517E-01 -.429629E+00 -.244121E+00 -.115570E+00 -1 -1 .592701E-01 .164635E+00 .124408E+00 .209267E+00 -1 1 .592707E-01 .164633E+00 .124412E+00 .209266E+00 -2 -1 .121001E+00 .440099E+00 -.323505E+00 .127851E+00 -2 1 .120998E+00 .440092E+00 -.323495E+00 .127864E+00 0 0 .178976E-01 .231106E+00 .158442E-01 .132841E+00 -3 0 .441805E-02 .497087E+00 -.664573E-01 .121631E-02 0 -1 .114082E-01 -.261249E+00 -.754319E-02 -.106542E+00 0 1 .114076E-01 -.261228E+00 -.752871E-02 -.106541E+00 -1 -2 .538376E-01 .229389E+00 .299643E-01 .230086E+00 -1 2 .538357E-01 .229371E+00 .299904E-01 .230079E+00 -2 -2 .447425E-01 .444288E+00 -.198697E+00 .725404E-01 -2 2 .447405E-01 .444275E+00 -.198686E+00 .725553E-01 1 0 .118925E-01 -.145183E+00 .667403E-01 -.862454E-01 0 -2 .287829E-01 -.589369E-01 .158155E+00 -.613993E-01 0 2 .287797E-01 -.589653E-01 .158135E+00 -.614240E-01 1 -1 .119110E+00 -.143677E+00 .213789E+00 -.270933E+00 1 1 .119112E+00 -.143696E+00 .213758E+00 -.270961E+00 FINISHED JTOT = 0 M = 2 ENERGY( 2) = 177.441902000 STEP TIME = 2.00 SECS 0 SIGMA NOT PRINTED BECAUSE ISIGPR = 0 SIGMA WILL BE WRITTEN TO UNIT IPUNCH = 7 ----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 5.38 CPU SECS AND 14218 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----