----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 14:40:40 | | | ----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 = CO-HE (THOMAS, ET AL POTL) // CC 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 = 4 0 COUPLED EQUATIONS SOLVED BY LOG DERIVATIVE METHOD OF JOHNSON 0 INTEGRATION PARAMETERS ARE RMIN = 3.50 STEPS = 10.0 RMAX =9999.00 0 CHANGING TO VARIABLE INTERVAL / VARIABLE STEP METHOD AT LONG RANGE 0 INTEGRATION PARAMETERS ARE RVIVAS =9999.00 DR = .70E-01 RMAX = 30.00 DRMAX = 5.00 ALPHA1 = 1.00 XSQMAX = .1E+05 ALPHA2 = 1.50 TOLHI = .1E-02 IALPHA = 6 ISHIFT = F IV = T IPERT = T IVP = F IALFP = F IVPP = F ISYM = T NUMDER = F 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 = 3.503000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 10 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 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 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 COLLISION TYPE IS LINEAR RIGID ROTOR - ATOM. 0 TARGET ROTATIONAL LEVELS COMPUTED FROM JMIN = 0, JMAX = 4, AND JSTEP = 1. 0 TARGET ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 0 LEVEL ENERGY(1/CM) J SIG INDX 1 .0000000 0 1 2 3.8453000 1 2 3 11.5359000 2 3 4 23.0718000 3 4 5 38.4530000 4 5 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 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 LAMBDA = 1 .36620300D+02 * EXP( -1.5531 * R ) -.87620600D+01 * EXP( -1.2425 * R ) .27201900D+01 * EXP( -.9940 * R ) -.52513100D+00 * EXP( -.7952 * R ) .69589000D-01 * EXP( -.6361 * R ) -.43327700D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 .62533100D+02 * EXP( -1.4840 * R ) -.24365600D+02 * EXP( -1.1872 * R ) .75240300D+01 * EXP( -.9497 * R ) -.15185700D+01 * EXP( -.7598 * R ) .19362600D+00 * EXP( -.6078 * R ) -.10535500D+03 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 3 .22628000D+02 * EXP( -1.4704 * R ) -.73836200D+01 * EXP( -1.1763 * R ) .19950900D+01 * EXP( -.9410 * R ) -.34962300D+00 * EXP( -.7528 * R ) .36989000D-01 * EXP( -.6023 * R ) -.18351400D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 4 .45234200D+02 * EXP( -2.0827 * R ) .49791100D+01 * EXP( -1.6662 * R ) .65270200D+00 * EXP( -1.3329 * R ) -.17753300D+00 * EXP( -1.0663 * R ) .23365000D-01 * EXP( -.8531 * R ) -.23136200D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 5 .65585900D+02 * EXP( -2.1173 * R ) -.12456400D+02 * EXP( -1.6938 * R ) .37967300D+01 * EXP( -1.3551 * R ) -.56370400D+00 * EXP( -1.0840 * R ) .58920000D-01 * EXP( -.8672 * R ) -.35589600D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 6 .20511780D+03 * EXP( -2.4518 * R ) -.47523760D+02 * EXP( -1.9615 * R ) .12400270D+02 * EXP( -1.5692 * R ) -.16202500D+01 * EXP( -1.2553 * R ) .17479000D+00 * EXP( -1.0043 * R ) -.37816920D+03 * R ** -8 0 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 0 ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 7 NPOTL = 7 0======================================================================================================================== 0 REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. 0 ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** 0 PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 3 LINES. 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 2 2 3 2 3 3 1 2 2 3 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 1 (JA1 = 0 ), 2 (JB1 = 1 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 LEVELS 2 (JA = 1 ), 3 (JB = 2 ) **TO** LEVELS 2 (JA1 = 1 ), 3 (JB1 = 2 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 2-TH AND 3-TH ENERGY VALUES RESPECTIVELY. 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 2 (JA1 = 1 ), 3 (JB1 = 2 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 0 MODIFIED ENERGY LIST NOW CONTAINS 3 VALUES, ENERGY( 1) = 61.535900000 ENERGY( 2) = 53.845300000 ENERGY( 3) = 50.000000000 0 LINE-SHAPE TABLES HAVE BEEN MODIFIED ACCORDINGLY. *** *** IN-CORE DA SIMULATION ROUTINE HAS CONTROL. *** *** DA FILE WILL NOT BE USED. *** *** NUMBER OF SIMULATED RECORDS = 20000 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .05 CPU SECS. 139 WORDS OF STORAGE USED. 1========================================== CO-HE (THOMAS, ET AL POTL) // CC ========================================== 0 ANGULAR MOMENTUM JTOT = 0 **************************** 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0898 0 RMID = 6.70 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7108 TO 6.6988 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. 0 FOR JTOT = 0. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1409D+00 .6206D-01 TIME = .15 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7108 TO 6.6988 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. 0 FOR JTOT = 0. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2162D+00 .6620D-01 TIME = .04 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7108 TO 6.6988 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. 0 FOR JTOT = 0. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4485D+00 .7541D-01 TIME = .04 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .000000D+00 .000000D+00 2 2 3 2 3 DIPOLE 50.000000000 .000000D+00 .000000D+00 3 1 2 2 3 DIPOLE 50.000000000 .000000D+00 .000000D+00 0 ANGULAR MOMENTUM JTOT = 1 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.8804 0 RMID = 6.47 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4937 TO 6.4684 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7229D+00 .9159D-01 TIME = .10 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4937 TO 6.4684 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4778D+00 .1342D+00 TIME = .03 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4937 TO 6.4684 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4854D+00 .1760D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0949 0 RMID = 6.70 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7109 TO 6.7044 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1663D+01 .1846D+00 TIME = .25 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7109 TO 6.7044 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1664D+01 .2619D+00 TIME = .09 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7109 TO 6.7044 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 1. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1179D+01 .3470D+00 TIME = .09 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .505587D+00 -.222385D-01 2 2 3 2 3 DIPOLE 50.000000000 .308582D+00 -.868872D-02 3 1 2 2 3 DIPOLE 50.000000000 -.108397D+00 .863199D-01 0 ANGULAR MOMENTUM JTOT = 2 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.8919 0 RMID = 6.48 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4940 TO 6.4810 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4810 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1198D+01 .3779D+00 TIME = .17 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4940 TO 6.4810 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4810 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1424D+01 .5331D+00 TIME = .07 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4940 TO 6.4810 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4810 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1834D+01 .6875D+00 TIME = .08 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1052 0 RMID = 6.72 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6845 TO 6.7157 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1728D+01 .5150D+00 TIME = .35 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6845 TO 6.7157 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2212D+01 .7427D+00 TIME = .15 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6845 TO 6.7157 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 2. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3886D+01 .9704D+00 TIME = .11 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .145215D+01 -.616300D-01 2 2 3 2 3 DIPOLE 50.000000000 .118417D+01 .745593D-02 3 1 2 2 3 DIPOLE 50.000000000 -.325485D+00 .239979D+00 0 ANGULAR MOMENTUM JTOT = 3 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.9091 0 RMID = 6.50 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.5000 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5000 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1432D+01 .6869D+00 TIME = .22 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.5000 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5000 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3752D+01 .9587D+00 TIME = .07 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.5000 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5000 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6283D+01 .1236D+01 TIME = .09 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1202 0 RMID = 6.73 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6397 TO 6.7322 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7322 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3114D+01 .8754D+00 TIME = .45 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6397 TO 6.7322 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7322 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4517D+01 .1243D+01 TIME = .15 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6397 TO 6.7322 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7322 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 3. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6726D+01 .1625D+01 TIME = .18 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .284043D+01 -.115411D+00 2 2 3 2 3 DIPOLE 50.000000000 .246649D+01 .287138D-01 3 1 2 2 3 DIPOLE 50.000000000 -.666092D+00 .463995D+00 0 ANGULAR MOMENTUM JTOT = 4 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.9328 0 RMID = 6.53 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4950 TO 6.5261 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4540D+01 .8436D+00 TIME = .27 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4950 TO 6.5261 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5961D+01 .1168D+01 TIME = .09 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4950 TO 6.5261 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1162D+02 .1511D+01 TIME = .09 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1299 0 RMID = 6.74 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6112 TO 6.7428 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4376D+01 .1075D+01 TIME = .49 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6112 TO 6.7428 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1092D+02 .1500D+01 TIME = .18 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6112 TO 6.7428 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. 0 FOR JTOT = 4. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1190D+02 .1809D+01 TIME = .21 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .466632D+01 -.178784D+00 2 2 3 2 3 DIPOLE 50.000000000 .415459D+01 .560275D-01 3 1 2 2 3 DIPOLE 50.000000000 -.114539D+01 .759489D+00 0 ANGULAR MOMENTUM JTOT = 5 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 5.9637 0 RMID = 6.56 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4955 TO 6.5601 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5601 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4306D+01 .9627D+00 TIME = .34 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4955 TO 6.5601 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5601 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1147D+02 .1295D+01 TIME = .11 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4955 TO 6.5601 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5601 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1479D+02 .1464D+01 TIME = .13 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1555 0 RMID = 6.77 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6017 TO 6.7710 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8098D+01 .1219D+01 TIME = .62 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6017 TO 6.7710 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1001D+02 .1539D+01 TIME = .19 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6017 TO 6.7710 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 5. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1383D+02 .1825D+01 TIME = .21 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .692694D+01 -.236847D+00 2 2 3 2 3 DIPOLE 50.000000000 .623642D+01 .836034D-01 3 1 2 2 3 DIPOLE 50.000000000 -.179786D+01 .111391D+01 0 ANGULAR MOMENTUM JTOT = 6 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.0029 0 RMID = 6.60 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4958 TO 6.6032 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7796D+01 .1017D+01 TIME = .34 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4958 TO 6.6032 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1234D+02 .1180D+01 TIME = .12 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4958 TO 6.6032 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1345D+02 .1344D+01 TIME = .13 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1936 0 RMID = 6.81 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5985 TO 6.8130 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8130 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8176D+01 .1249D+01 TIME = .57 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5985 TO 6.8130 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8130 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1352D+02 .1503D+01 TIME = .21 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5985 TO 6.8130 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8130 TO 30.0000 IN 84 STEPS. 0 FOR JTOT = 6. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1790D+02 .1701D+01 TIME = .21 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .959282D+01 -.271196D+00 2 2 3 2 3 DIPOLE 50.000000000 .866937D+01 .109758D+00 3 1 2 2 3 DIPOLE 50.000000000 -.266733D+01 .151045D+01 0 ANGULAR MOMENTUM JTOT = 7 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.0517 0 RMID = 6.66 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4956 TO 6.6569 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6569 TO 30.0000 IN 90 STEPS. 0 FOR JTOT = 7. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9855D+01 .9524D+00 TIME = .36 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4956 TO 6.6569 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6569 TO 30.0000 IN 90 STEPS. 0 FOR JTOT = 7. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1201D+02 .1053D+01 TIME = .14 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4956 TO 6.6569 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6569 TO 30.0000 IN 90 STEPS. 0 FOR JTOT = 7. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1557D+02 .1129D+01 TIME = .11 0 0 INNER CLASSICAL TURNING POINT AT R = 6.2443 0 RMID = 6.87 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5966 TO 6.8688 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8688 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 7. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9777D+01 .1175D+01 TIME = .66 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5966 TO 6.8688 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8688 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 7. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1482D+02 .1368D+01 TIME = .25 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5966 TO 6.8688 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8688 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 7. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1619D+02 .1619D+01 TIME = .23 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .125921D+02 -.290641D+00 2 2 3 2 3 DIPOLE 50.000000000 .113882D+02 .135138D+00 3 1 2 2 3 DIPOLE 50.000000000 -.375203D+01 .192298D+01 0 ANGULAR MOMENTUM JTOT = 8 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1123 0 RMID = 6.72 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.7236 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7236 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 8. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9164D+01 .8182D+00 TIME = .40 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.7236 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7236 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 8. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1339D+02 .8655D+00 TIME = .11 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4945 TO 6.7236 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7236 TO 30.0000 IN 102 STEPS. 0 FOR JTOT = 8. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1753D+02 .9891D+00 TIME = .14 0 0 INNER CLASSICAL TURNING POINT AT R = 6.3042 0 RMID = 6.93 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5950 TO 6.9346 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 8. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1166D+02 .1332D+01 TIME = .76 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5950 TO 6.9346 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 8. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1392D+02 .1594D+01 TIME = .30 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5950 TO 6.9346 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 8. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1666D+02 .1728D+01 TIME = .27 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .158093D+02 -.297563D+00 2 2 3 2 3 DIPOLE 50.000000000 .142900D+02 .157167D+00 3 1 2 2 3 DIPOLE 50.000000000 -.503438D+01 .233592D+01 0 ANGULAR MOMENTUM JTOT = 9 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1879 0 RMID = 6.81 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4918 TO 6.8067 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8067 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 9. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9927D+01 .6783D+00 TIME = .40 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4918 TO 6.8067 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8067 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 9. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1478D+02 .7098D+00 TIME = .15 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4918 TO 6.8067 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8067 TO 30.0000 IN 114 STEPS. 0 FOR JTOT = 9. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1458D+02 .7073D+00 TIME = .12 0 0 INNER CLASSICAL TURNING POINT AT R = 6.3706 0 RMID = 7.01 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5940 TO 7.0076 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0076 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 9. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1065D+02 .1539D+01 TIME = .76 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5940 TO 7.0076 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0076 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 9. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1411D+02 .1758D+01 TIME = .25 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5940 TO 7.0076 IN 20 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0076 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 9. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1866D+02 .1855D+01 TIME = .27 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .190411D+02 -.288839D+00 2 2 3 2 3 DIPOLE 50.000000000 .171998D+02 .180895D+00 3 1 2 2 3 DIPOLE 50.000000000 -.645242D+01 .270952D+01 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.2843 0 RMID = 6.91 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4864 TO 6.9127 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1069D+02 .5289D+00 TIME = .44 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4864 TO 6.9127 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1195D+02 .4831D+00 TIME = .13 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.4864 TO 6.9127 IN 19 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1193D+02 .5292D+00 TIME = .14 0 0 INNER CLASSICAL TURNING POINT AT R = 6.4533 0 RMID = 7.10 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5911 TO 7.0986 IN 21 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0986 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1056D+02 .1663D+01 TIME = .80 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5911 TO 7.0986 IN 21 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0986 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1550D+02 .1759D+01 TIME = .26 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.5911 TO 7.0986 IN 21 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0986 TO 30.0000 IN 120 STEPS. 0 FOR JTOT = 10. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1531D+02 .1770D+01 TIME = .27 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .219793D+02 -.264713D+00 2 2 3 2 3 DIPOLE 50.000000000 .198451D+02 .204057D+00 3 1 2 2 3 DIPOLE 50.000000000 -.787126D+01 .298119D+01 1 CO-HE (THOMAS, ET AL POTL) // CC ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 61.535900 0 1 10 1 1 .310779E+02 61.535900 0 1 10 2 1 .861059E+01 61.535900 0 1 10 3 1 .537422E+01 61.535900 0 1 10 4 1 .452724E+01 61.535900 0 1 10 5 1 .179615E+01 61.535900 0 1 10 1 2 .306151E+01 61.535900 0 1 10 2 2 .360008E+02 61.535900 0 1 10 3 2 .842481E+01 61.535900 0 1 10 4 2 .354202E+01 61.535900 0 1 10 5 2 .375303E+01 61.535900 0 1 10 1 3 .132283E+01 61.535900 0 1 10 2 3 .583239E+01 61.535900 0 1 10 3 3 .476163E+02 61.535900 0 1 10 4 3 .776522E+01 61.535900 0 1 10 5 3 .348641E+01 61.535900 0 1 10 1 4 .103469E+01 61.535900 0 1 10 2 4 .227679E+01 61.535900 0 1 10 3 4 .721009E+01 61.535900 0 1 10 4 4 .711065E+02 61.535900 0 1 10 5 4 .124522E+02 61.535900 0 1 10 1 5 .532031E+00 61.535900 0 1 10 2 5 .312662E+01 61.535900 0 1 10 3 5 .419552E+01 61.535900 0 1 10 4 5 .161387E+02 61.535900 0 1 10 5 5 .126542E+03 53.845300 0 1 10 1 1 .353848E+02 53.845300 0 1 10 2 1 .102353E+02 53.845300 0 1 10 3 1 .628651E+01 53.845300 0 1 10 4 1 .419855E+01 53.845300 0 1 10 5 1 .147739E+01 53.845300 0 1 10 1 2 .367413E+01 53.845300 0 1 10 2 2 .441467E+02 53.845300 0 1 10 3 2 .944007E+01 53.845300 0 1 10 4 2 .389040E+01 53.845300 0 1 10 5 2 .314755E+01 53.845300 0 1 10 1 3 .160011E+01 53.845300 0 1 10 2 3 .669360E+01 53.845300 0 1 10 3 3 .633131E+02 53.845300 0 1 10 4 3 .826315E+01 53.845300 0 1 10 5 3 .333897E+01 53.845300 0 1 10 1 4 .104948E+01 53.845300 0 1 10 2 4 .270901E+01 53.845300 0 1 10 3 4 .811480E+01 53.845300 0 1 10 4 4 .100338E+03 53.845300 0 1 10 5 4 .127666E+02 53.845300 0 1 10 1 5 .574246E+00 53.845300 0 1 10 2 5 .340814E+01 53.845300 0 1 10 3 5 .509886E+01 53.845300 0 1 10 4 5 .198520E+02 53.845300 0 1 10 5 5 .187367E+03 50.000000 0 1 10 1 1 .400678E+02 50.000000 0 1 10 2 1 .111055E+02 50.000000 0 1 10 3 1 .671508E+01 50.000000 0 1 10 4 1 .398870E+01 50.000000 0 1 10 5 1 .130443E+01 50.000000 0 1 10 1 2 .401023E+01 50.000000 0 1 10 2 2 .513500E+02 50.000000 0 1 10 3 2 .991098E+01 50.000000 0 1 10 4 2 .403345E+01 50.000000 0 1 10 5 2 .282398E+01 50.000000 0 1 10 1 3 .174580E+01 50.000000 0 1 10 2 3 .713556E+01 50.000000 0 1 10 3 3 .755670E+02 50.000000 0 1 10 4 3 .849148E+01 50.000000 0 1 10 5 3 .321818E+01 50.000000 0 1 10 1 4 .105803E+01 50.000000 0 1 10 2 4 .296284E+01 50.000000 0 1 10 3 4 .866370E+01 50.000000 0 1 10 4 4 .120972E+03 50.000000 0 1 10 5 4 .128926E+02 50.000000 0 1 10 1 5 .627593E+00 50.000000 0 1 10 2 5 .376259E+01 50.000000 0 1 10 3 5 .595559E+01 50.000000 0 1 10 4 5 .233848E+02 50.000000 0 1 10 5 5 .230301E+03 1========================================== CO-HE (THOMAS, ET AL POTL) // CC ========================================== 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .219793D+02 -.264713D+00 2 2 3 2 3 DIPOLE 50.000000000 .198451D+02 .204057D+00 3 1 2 2 3 DIPOLE 50.000000000 -.787126D+01 .298119D+01 *** IN-CORE DA SIMULATOR USED 441 OF THE 20000 ALLOCATED RECORDS 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 15.22 CPU SECS AND 4744 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 14:41:18 | | | ----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 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = CO-HE (THOMAS, ET AL POTL) // CS 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 = 2 0 COUPLED EQUATIONS SOLVED BY METHOD OF DEVOGELAERE. 0 INTEGRATION PARAMETERS ARE RMIN = 3.50 RMAX = 30.00 STEST = .10D-02 STEPS = 8.0 (PER WAVELENGTH) STABIL = 5.0 (STEPS PER STABILIZATION) 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 = 3.503000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 10 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 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 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 = 21 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS LINEAR RIGID ROTOR - ATOM. 0 TARGET ROTATIONAL LEVELS COMPUTED FROM JMIN = 0, JMAX = 4, AND JSTEP = 1. 0 TARGET ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 * * * NOTE. IN CS OR DLD APPROXIMATION SUBSPACE IS LIMITED BY JZCSMX = 2. CROSS SECTIONS BETWEEN HIGHER J NO GOOD. 0 LEVEL ENERGY(1/CM) J SIG INDX 1 .0000000 0 1 2 3.8453000 1 2 3 11.5359000 2 3 4 23.0718000 3 4 5 38.4530000 4 5 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 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 LAMBDA = 1 .36620300D+02 * EXP( -1.5531 * R ) -.87620600D+01 * EXP( -1.2425 * R ) .27201900D+01 * EXP( -.9940 * R ) -.52513100D+00 * EXP( -.7952 * R ) .69589000D-01 * EXP( -.6361 * R ) -.43327700D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 .62533100D+02 * EXP( -1.4840 * R ) -.24365600D+02 * EXP( -1.1872 * R ) .75240300D+01 * EXP( -.9497 * R ) -.15185700D+01 * EXP( -.7598 * R ) .19362600D+00 * EXP( -.6078 * R ) -.10535500D+03 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 3 .22628000D+02 * EXP( -1.4704 * R ) -.73836200D+01 * EXP( -1.1763 * R ) .19950900D+01 * EXP( -.9410 * R ) -.34962300D+00 * EXP( -.7528 * R ) .36989000D-01 * EXP( -.6023 * R ) -.18351400D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 4 .45234200D+02 * EXP( -2.0827 * R ) .49791100D+01 * EXP( -1.6662 * R ) .65270200D+00 * EXP( -1.3329 * R ) -.17753300D+00 * EXP( -1.0663 * R ) .23365000D-01 * EXP( -.8531 * R ) -.23136200D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 5 .65585900D+02 * EXP( -2.1173 * R ) -.12456400D+02 * EXP( -1.6938 * R ) .37967300D+01 * EXP( -1.3551 * R ) -.56370400D+00 * EXP( -1.0840 * R ) .58920000D-01 * EXP( -.8672 * R ) -.35589600D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 6 .20511780D+03 * EXP( -2.4518 * R ) -.47523760D+02 * EXP( -1.9615 * R ) .12400270D+02 * EXP( -1.5692 * R ) -.16202500D+01 * EXP( -1.2553 * R ) .17479000D+00 * EXP( -1.0043 * R ) -.37816920D+03 * R ** -8 0 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 0 ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 7 NPOTL = 7 0======================================================================================================================== 0 REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. 0 ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** 0 PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 3 LINES. 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 2 2 3 2 3 3 1 2 2 3 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 1 (JA1 = 0 ), 2 (JB1 = 1 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 LEVELS 2 (JA = 1 ), 3 (JB = 2 ) **TO** LEVELS 2 (JA1 = 1 ), 3 (JB1 = 2 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 2-TH AND 3-TH ENERGY VALUES RESPECTIVELY. 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 2 (JA1 = 1 ), 3 (JB1 = 2 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 50.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 0 MODIFIED ENERGY LIST NOW CONTAINS 3 VALUES, ENERGY( 1) = 61.535900000 ENERGY( 2) = 53.845300000 ENERGY( 3) = 50.000000000 0 LINE-SHAPE TABLES HAVE BEEN MODIFIED ACCORDINGLY. *** *** IN-CORE DA SIMULATION ROUTINE HAS CONTROL. *** *** DA FILE WILL NOT BE USED. *** *** NUMBER OF SIMULATED RECORDS = 20000 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .03 CPU SECS. 139 WORDS OF STORAGE USED. 1========================================== CO-HE (THOMAS, ET AL POTL) // CS ========================================== 0 ANGULAR MOMENTUM JTOT = 0 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.0898 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .9132E-03 0 FOR JTOT = 0. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1104D+00 .6191D-01 TIME = .15 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 0. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2181D+00 .6681D-01 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 0. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4452D+00 .7657D-01 TIME = .06 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8749 0 INTEGRATION STARTED AT RMIN = .3493D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .8801E-03 0 FOR JTOT = 0. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1415D+00 .5977D-01 TIME = .14 0 INTEGRATION STARTED AT RMIN = .3493D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 0. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4170D+00 .8974D-01 TIME = .02 0 INTEGRATION STARTED AT RMIN = .3493D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 0. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5356D+00 .1189D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8033 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .7853E-03 0 FOR JTOT = 0. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2523D+00 .9591D-01 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 0. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4667D+00 .1338D+00 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 0. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3922D+00 .1711D+00 TIME = .04 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .222777D+00 -.998259D-02 2 2 3 2 3 DIPOLE 50.000000000 .203960D+00 .278437D-02 3 1 2 2 3 DIPOLE 50.000000000 -.487183D-01 .319505D-01 0 ANGULAR MOMENTUM JTOT = 1 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.0949 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .8294E-03 0 FOR JTOT = 1. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1634D+01 .1844D+00 TIME = .17 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 1. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1629D+01 .2036D+00 TIME = .06 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 1. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1155D+01 .2331D+00 TIME = .06 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8806 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .8018E-03 0 FOR JTOT = 1. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1434D+01 .1797D+00 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 1. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9493D+00 .2691D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 1. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1053D+01 .3560D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8095 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .8313E-03 0 FOR JTOT = 1. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8654D+00 .2851D+00 TIME = .08 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 1. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6277D+00 .3968D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 1. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1080D+01 .5065D+00 TIME = .03 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .891502D+00 -.393652D-01 2 2 3 2 3 DIPOLE 50.000000000 .816426D+00 .116022D-01 3 1 2 2 3 DIPOLE 50.000000000 -.198271D+00 .128426D+00 0 ANGULAR MOMENTUM JTOT = 2 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1052 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .9155E-03 0 FOR JTOT = 2. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7187D+00 .3027D+00 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 2. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8875D+00 .3497D+00 TIME = .06 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 2. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1358D+01 .3995D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8919 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .7266E-03 0 FOR JTOT = 2. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8486D+00 .3005D+00 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 2. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1905D+01 .4475D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 2. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2611D+01 .5901D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8220 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .7604E-03 0 FOR JTOT = 2. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1130D+01 .4660D+00 TIME = .09 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 2. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2229D+01 .6453D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 2. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2879D+01 .8211D+00 TIME = .04 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .200699D+01 -.864871D-01 2 2 3 2 3 DIPOLE 50.000000000 .183874D+01 .277637D-01 3 1 2 2 3 DIPOLE 50.000000000 -.458823D+00 .291094D+00 0 ANGULAR MOMENTUM JTOT = 3 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1210 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .8219E-03 0 FOR JTOT = 3. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2379D+01 .4126D+00 TIME = .15 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 3. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4441D+01 .5111D+00 TIME = .05 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 3. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4604D+01 .5820D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9091 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .7513E-03 0 FOR JTOT = 3. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2731D+01 .4218D+00 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 3. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3814D+01 .6223D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 3. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3213D+01 .8164D+00 TIME = .03 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8412 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .6151E-03 0 FOR JTOT = 3. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2618D+01 .6321D+00 TIME = .10 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 3. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2338D+01 .8680D+00 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 3. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1383D+01 .1099D+01 TIME = .03 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .356915D+01 -.148695D+00 2 2 3 2 3 DIPOLE 50.000000000 .327153D+01 .531617D-01 3 1 2 2 3 DIPOLE 50.000000000 -.847089D+00 .521999D+00 0 ANGULAR MOMENTUM JTOT = 4 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1426 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .7342E-03 0 FOR JTOT = 4. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4279D+01 .5411D+00 TIME = .16 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 4. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1977D+01 .6930D+00 TIME = .05 0 INTEGRATION STARTED AT RMIN = .3712D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 4. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1323D+01 .7853D+00 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9328 0 INTEGRATION STARTED AT RMIN = .3495D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .5612E-03 0 FOR JTOT = 4. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2683D+01 .5412D+00 TIME = .13 0 INTEGRATION STARTED AT RMIN = .3495D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 4. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1955D+01 .7876D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3495D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 4. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2914D+01 .1025D+01 TIME = .03 0 0 INNER CLASSICAL TURNING POINT AT R = 5.8677 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .4299E-03 0 FOR JTOT = 4. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2565D+01 .7755D+00 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 4. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2871D+01 .1052D+01 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 4. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3463D+01 .1323D+01 TIME = .04 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .557388D+01 -.222480D+00 2 2 3 2 3 DIPOLE 50.000000000 .511165D+01 .897941D-01 3 1 2 2 3 DIPOLE 50.000000000 -.138552D+01 .822258D+00 0 ANGULAR MOMENTUM JTOT = 5 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.1707 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .5947E-03 0 FOR JTOT = 5. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1178D+01 .7088D+00 TIME = .18 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 5. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2075D+01 .8980D+00 TIME = .06 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 5. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4115D+01 .1011D+01 TIME = .06 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9637 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .5606E-03 0 FOR JTOT = 5. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1876D+01 .6531D+00 TIME = .13 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 5. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3146D+01 .9322D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 5. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7494D+01 .1203D+01 TIME = .05 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9025 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .4820E-03 0 FOR JTOT = 5. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2885D+01 .8858D+00 TIME = .10 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 5. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5234D+01 .1181D+01 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3393D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 5. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7940D+01 .1475D+01 TIME = .03 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .800702D+01 -.303591D+00 2 2 3 2 3 DIPOLE 50.000000000 .734632D+01 .139113D+00 3 1 2 2 3 DIPOLE 50.000000000 -.210019D+01 .118972D+01 0 ANGULAR MOMENTUM JTOT = 6 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.2061 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .8233E-03 0 FOR JTOT = 6. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4482D+01 .9012D+00 TIME = .15 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 6. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8122D+01 .1125D+01 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 6. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9071D+01 .1258D+01 TIME = .11 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0029 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .8420E-03 0 FOR JTOT = 6. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5231D+01 .7472D+00 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 6. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7621D+01 .1038D+01 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 6. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1005D+02 .1338D+01 TIME = .03 0 0 INNER CLASSICAL TURNING POINT AT R = 5.9468 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .5465E-03 0 FOR JTOT = 6. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5153D+01 .9502D+00 TIME = .09 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 6. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7020D+01 .1237D+01 TIME = .02 0 INTEGRATION STARTED AT RMIN = .3392D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 6. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1065D+02 .1550D+01 TIME = .03 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .108339D+02 -.387641D+00 2 2 3 2 3 DIPOLE 50.000000000 .994299D+01 .201655D+00 3 1 2 2 3 DIPOLE 50.000000000 -.301621D+01 .161609D+01 0 ANGULAR MOMENTUM JTOT = 7 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.2500 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3173D+02. LARGEST CHANGE = .1266D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3339D+02. TEST = .3876E-03 0 FOR JTOT = 7. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8415D+01 .1114D+01 TIME = .19 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 144 STEPS. R = .3339D+02 0 FOR JTOT = 7. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7171D+01 .1363D+01 TIME = .07 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 144 STEPS. R = .3339D+02 0 FOR JTOT = 7. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6166D+01 .1514D+01 TIME = .07 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0517 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3179D+02. LARGEST CHANGE = .1274D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3350D+02. TEST = .3129E-03 0 FOR JTOT = 7. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6812D+01 .8058D+00 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 141 STEPS. R = .3350D+02 0 FOR JTOT = 7. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9159D+01 .1079D+01 TIME = .05 0 INTEGRATION STARTED AT RMIN = .3496D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 141 STEPS. R = .3350D+02 0 FOR JTOT = 7. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1250D+02 .1411D+01 TIME = .05 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0027 0 INTEGRATION STARTED AT RMIN = .3391D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .9602E-03 0 FOR JTOT = 7. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .3867D+01 .9526D+00 TIME = .12 0 INTEGRATION STARTED AT RMIN = .3391D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 7. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9640D+01 .1198D+01 TIME = .02 0 INTEGRATION STARTED AT RMIN = .3391D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 7. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1318D+02 .1514D+01 TIME = .05 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .139828D+02 -.474639D+00 2 2 3 2 3 DIPOLE 50.000000000 .128344D+02 .277724D+00 3 1 2 2 3 DIPOLE 50.000000000 -.414625D+01 .208952D+01 0 ANGULAR MOMENTUM JTOT = 8 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.3040 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3173D+02. TEST = .6085E-03 0 FOR JTOT = 8. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5148D+01 .1333D+01 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 8. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5622D+01 .1580D+01 TIME = .05 0 INTEGRATION STARTED AT RMIN = .3713D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3173D+02 0 FOR JTOT = 8. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5679D+01 .1673D+01 TIME = .06 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1123 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3179D+02. TEST = .6306E-03 0 FOR JTOT = 8. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6280D+01 .7983D+00 TIME = .10 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 8. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1137D+02 .9513D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3494D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3179D+02 0 FOR JTOT = 8. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1111D+02 .8478D+00 TIME = .05 0 0 INNER CLASSICAL TURNING POINT AT R = 6.0732 0 INTEGRATION STARTED AT RMIN = .3388D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3009D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .5836E-03 0 FOR JTOT = 8. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .6633D+01 .8693D+00 TIME = .10 0 INTEGRATION STARTED AT RMIN = .3388D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 8. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1166D+02 .9500D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3388D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3194D+02 0 FOR JTOT = 8. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1013D+02 .5952D+00 TIME = .04 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .173040D+02 -.571138D+00 2 2 3 2 3 DIPOLE 50.000000000 .159021D+02 .361319D+00 3 1 2 2 3 DIPOLE 50.000000000 -.545231D+01 .258267D+01 0 ANGULAR MOMENTUM JTOT = 9 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.3706 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3007D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3173D+02. LARGEST CHANGE = .1065D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3339D+02. TEST = .7642E-03 0 FOR JTOT = 9. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4061D+01 .1523D+01 TIME = .15 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 144 STEPS. R = .3339D+02 0 FOR JTOT = 9. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4449D+01 .1690D+01 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3711D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 144 STEPS. R = .3339D+02 0 FOR JTOT = 9. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4780D+01 .1756D+01 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1879 0 INTEGRATION STARTED AT RMIN = .3492D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3007D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3178D+02. LARGEST CHANGE = .1042D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3350D+02. TEST = .7919E-03 0 FOR JTOT = 9. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8230D+01 .7023D+00 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3492D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 141 STEPS. R = .3350D+02 0 FOR JTOT = 9. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8648D+01 .7824D+00 TIME = .04 0 INTEGRATION STARTED AT RMIN = .3492D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 141 STEPS. R = .3350D+02 0 FOR JTOT = 9. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9251D+01 .7805D+00 TIME = .05 0 0 INNER CLASSICAL TURNING POINT AT R = 6.1636 0 INTEGRATION STARTED AT RMIN = .3383D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3009D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3193D+02. TEST = .7444E-03 0 FOR JTOT = 9. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8460D+01 .6490D+00 TIME = .10 0 INTEGRATION STARTED AT RMIN = .3383D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3193D+02 0 FOR JTOT = 9. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8420D+01 .2781D+00 TIME = .02 0 INTEGRATION STARTED AT RMIN = .3383D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3193D+02 0 FOR JTOT = 9. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1062D+02 .3018D+00 TIME = .02 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .205313D+02 -.605832D+00 2 2 3 2 3 DIPOLE 50.000000000 .189175D+02 .411144D+00 3 1 2 2 3 DIPOLE 50.000000000 -.690615D+01 .297204D+01 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 INNER CLASSICAL TURNING POINT AT R = 6.4533 0 INTEGRATION STARTED AT RMIN = .3707D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 128 STEPS. R = .3006D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3172D+02. TEST = .7322E-03 0 FOR JTOT = 10. 1 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .4204D+01 .1622D+01 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3707D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3172D+02 0 FOR JTOT = 10. 1 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .5755D+01 .1695D+01 TIME = .07 0 INTEGRATION STARTED AT RMIN = .3707D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 136 STEPS. R = .3172D+02 0 FOR JTOT = 10. 1 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9133D+01 .1696D+01 TIME = .04 0 0 INNER CLASSICAL TURNING POINT AT R = 6.2843 0 INTEGRATION STARTED AT RMIN = .3486D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3006D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3178D+02. TEST = .7353E-03 0 FOR JTOT = 10. 2 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .8341D+01 .6916D+00 TIME = .11 0 INTEGRATION STARTED AT RMIN = .3486D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3178D+02 0 FOR JTOT = 10. 2 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9036D+01 .6577D+00 TIME = .03 0 INTEGRATION STARTED AT RMIN = .3486D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 133 STEPS. R = .3178D+02 0 FOR JTOT = 10. 2 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1103D+02 .6023D+00 TIME = .05 0 0 INNER CLASSICAL TURNING POINT AT R = 6.2811 0 INTEGRATION STARTED AT RMIN = .3373D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3008D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3192D+02. TEST = .6275E-03 0 FOR JTOT = 10. 3 ENERGY( 1) = 61.54, MAX CHANGE IN DIAG/OFF-DIAG SIG = .7987D+01 .2483D+00 TIME = .07 0 INTEGRATION STARTED AT RMIN = .3373D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3192D+02 0 FOR JTOT = 10. 3 ENERGY( 2) = 53.85, MAX CHANGE IN DIAG/OFF-DIAG SIG = .9827D+01 .2001D+00 TIME = .05 0 INTEGRATION STARTED AT RMIN = .3373D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3192D+02 0 FOR JTOT = 10. 3 ENERGY( 3) = 50.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1123D+02 .1324D+00 TIME = .03 0 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .232629D+02 -.609120D+00 2 2 3 2 3 DIPOLE 50.000000000 .214962D+02 .438963D+00 3 1 2 2 3 DIPOLE 50.000000000 -.829247D+01 .321130D+01 1 CO-HE (THOMAS, ET AL POTL) // CS ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 61.535900 0 1 10 1 1 .307121E+02 61.535900 0 1 10 2 1 .861676E+01 61.535900 0 1 10 3 1 .540775E+01 61.535900 0 1 10 4 1 .460174E+01 61.535900 0 1 10 5 1 .204764E+01 61.535900 0 1 10 1 2 .306370E+01 61.535900 0 1 10 2 2 .346402E+02 61.535900 0 1 10 3 2 .830077E+01 61.535900 0 1 10 4 2 .370720E+01 61.535900 0 1 10 5 2 .418038E+01 61.535900 0 1 10 1 3 .133108E+01 61.535900 0 1 10 2 3 .574652E+01 61.535900 0 1 10 3 3 .439000E+02 61.535900 0 1 10 4 3 .829724E+01 61.535900 0 1 10 5 3 .415106E+01 61.535900 0 1 10 1 4 .105171E+01 61.535900 0 1 10 2 4 .238297E+01 61.535900 0 1 10 3 4 .770407E+01 61.535900 0 1 10 4 4 .453532E+02 61.535900 0 1 10 5 4 .115542E+02 61.535900 0 1 10 1 5 .606526E+00 61.535900 0 1 10 2 5 .348265E+01 61.535900 0 1 10 3 5 .499535E+01 61.535900 0 1 10 4 5 .149748E+02 61.535900 0 1 10 5 5 .833033E+02 53.845300 0 1 10 1 1 .351460E+02 53.845300 0 1 10 2 1 .101746E+02 53.845300 0 1 10 3 1 .645171E+01 53.845300 0 1 10 4 1 .425900E+01 53.845300 0 1 10 5 1 .165179E+01 53.845300 0 1 10 1 2 .365235E+01 53.845300 0 1 10 2 2 .426967E+02 53.845300 0 1 10 3 2 .944619E+01 53.845300 0 1 10 4 2 .415107E+01 53.845300 0 1 10 5 2 .353417E+01 53.845300 0 1 10 1 3 .164216E+01 53.845300 0 1 10 2 3 .669794E+01 53.845300 0 1 10 3 3 .616708E+02 53.845300 0 1 10 4 3 .891517E+01 53.845300 0 1 10 5 3 .381886E+01 53.845300 0 1 10 1 4 .106459E+01 53.845300 0 1 10 2 4 .289052E+01 53.845300 0 1 10 3 4 .875511E+01 53.845300 0 1 10 4 4 .752486E+02 53.845300 0 1 10 5 4 .114073E+02 53.845300 0 1 10 1 5 .642034E+00 53.845300 0 1 10 2 5 .382677E+01 53.845300 0 1 10 3 5 .583170E+01 53.845300 0 1 10 4 5 .177382E+02 53.845300 0 1 10 5 5 .115784E+03 50.000000 0 1 10 1 1 .398686E+02 50.000000 0 1 10 2 1 .109845E+02 50.000000 0 1 10 3 1 .695848E+01 50.000000 0 1 10 4 1 .402016E+01 50.000000 0 1 10 5 1 .143756E+01 50.000000 0 1 10 1 2 .396654E+01 50.000000 0 1 10 2 2 .502616E+02 50.000000 0 1 10 3 2 .100176E+02 50.000000 0 1 10 4 2 .430996E+01 50.000000 0 1 10 5 2 .319963E+01 50.000000 0 1 10 1 3 .180908E+01 50.000000 0 1 10 2 3 .721236E+01 50.000000 0 1 10 3 3 .761114E+02 50.000000 0 1 10 4 3 .905479E+01 50.000000 0 1 10 5 3 .354029E+01 50.000000 0 1 10 1 4 .106637E+01 50.000000 0 1 10 2 4 .316595E+01 50.000000 0 1 10 3 4 .923844E+01 50.000000 0 1 10 4 4 .975179E+02 50.000000 0 1 10 5 4 .113263E+02 50.000000 0 1 10 1 5 .691649E+00 50.000000 0 1 10 2 5 .426309E+01 50.000000 0 1 10 3 5 .655169E+01 50.000000 0 1 10 4 5 .205438E+02 50.000000 0 1 10 5 5 .130190E+03 1========================================== CO-HE (THOMAS, ET AL POTL) // CS ========================================== 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 50.000000000 .232629D+02 -.609120D+00 2 2 3 2 3 DIPOLE 50.000000000 .214962D+02 .438963D+00 3 1 2 2 3 DIPOLE 50.000000000 -.829247D+01 .321130D+01 *** IN-CORE DA SIMULATOR USED 242 OF THE 20000 ALLOCATED RECORDS 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 6.82 CPU SECS AND 1299 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 14:41:37 | | | ----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 = CO-HE (THOMAS, ET AL POTL) // IOS 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 = 3.50 STEPS = 5.0 RMAX = 30.00 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 = 3.503000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 10 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 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 0 PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 ******************* ****** I O S ****** ******************* 0 PROCESSED BY IOSBIN ROUTINE (FEB/MAY 92). MODIFIED/NEW ITYPE 102/103. 0 INPUT ITYPE = 101 0 JLEVEL, NLEVEL CREATED FROM JMIN, JMAX, JSTEP = 0 4 1 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 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 LAMBDA = 1 .36620300D+02 * EXP( -1.5531 * R ) -.87620600D+01 * EXP( -1.2425 * R ) .27201900D+01 * EXP( -.9940 * R ) -.52513100D+00 * EXP( -.7952 * R ) .69589000D-01 * EXP( -.6361 * R ) -.43327700D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 .62533100D+02 * EXP( -1.4840 * R ) -.24365600D+02 * EXP( -1.1872 * R ) .75240300D+01 * EXP( -.9497 * R ) -.15185700D+01 * EXP( -.7598 * R ) .19362600D+00 * EXP( -.6078 * R ) -.10535500D+03 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 3 .22628000D+02 * EXP( -1.4704 * R ) -.73836200D+01 * EXP( -1.1763 * R ) .19950900D+01 * EXP( -.9410 * R ) -.34962300D+00 * EXP( -.7528 * R ) .36989000D-01 * EXP( -.6023 * R ) -.18351400D+03 * R ** -7 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 4 .45234200D+02 * EXP( -2.0827 * R ) .49791100D+01 * EXP( -1.6662 * R ) .65270200D+00 * EXP( -1.3329 * R ) -.17753300D+00 * EXP( -1.0663 * R ) .23365000D-01 * EXP( -.8531 * R ) -.23136200D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 5 .65585900D+02 * EXP( -2.1173 * R ) -.12456400D+02 * EXP( -1.6938 * R ) .37967300D+01 * EXP( -1.3551 * R ) -.56370400D+00 * EXP( -1.0840 * R ) .58920000D-01 * EXP( -.8672 * R ) -.35589600D+03 * R ** -8 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 6 .20511780D+03 * EXP( -2.4518 * R ) -.47523760D+02 * EXP( -1.9615 * R ) .12400270D+02 * EXP( -1.5692 * R ) -.16202500D+01 * EXP( -1.2553 * R ) .17479000D+00 * EXP( -1.0043 * R ) -.37816920D+03 * R ** -8 0 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 0 ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS 0 MXLAM = 7 NPOTL = 7 0======================================================================================================================== 0 IOSDRV ENTERED. SET-UP FOR INFINITE ORDER SUDDEN CALCULATION. 0 * * * NOTE. NGL = 12 TAKEN FROM &BASIS IOSNGP(1) = 12 0 THETA INTEGRATION DONE BY 12-POINT GAUSSIAN QUADRATURE. POINTS/WEIGHTS ARE -.981561 .047175 -.904117 .106939 -.769903 .160078 -.587318 .203167 -.367831 .233493 -.125233 .249147 .125233 .249147 .367831 .233493 .587318 .203167 .769903 .160078 .904117 .106939 .981561 .047175 0 LMAX TAKEN FROM &INPUT LMAX = 9 0 STORAGE ALLOCATED FOR NVC (NO. VIB. CHANNELS) = 1 NGPT (NO. GAUSS PTS.) = 12 LMAX (NO. LEGENDRE COEFFS.) = 9 MXXXXL (NO. SYMMETRIES IN POTL) = 7 NQL (NO. QLT) = 9 NIXQL (NO. INDICES IN IXQL) = 2 NEXT LOCATION = 306 0 TIME TO SET UP CALCULATION WAS .02 SECONDS. EXIT IOSDRV 0======================================================================================================================== 1 IOSCLC (MAY 92). ENERGY( 1) = 50.0000 (1/CM). 0 ***** PARTIAL WAVE = 0 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 1 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 2 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 3 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 4 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 5 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 6 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 7 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 8 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 9 FOR ENERGY( 1) = 50.0000 ***** 0 ***** PARTIAL WAVE = 10 FOR ENERGY( 1) = 50.0000 ***** 1 ***** ***** ***** END OF CALCULATION FOR ENERGY = 50.0000 (1/CM) ***** ***** ***** PARTIAL WAVES 0 ( 1 ) 10 0 ***** ***** ***** TIME WAS 2.21 SEC. 0 ***** ***** STORAGE SO FAR USED 972 OF THE 250000 AVAILABLE WORDS. 0 FOR ORIENTATION 1 SIG( 1, 1) = 6.2558E+01 0 FOR ORIENTATION 2 SIG( 1, 1) = 6.3944E+01 0 FOR ORIENTATION 3 SIG( 1, 1) = 6.4546E+01 0 FOR ORIENTATION 4 SIG( 1, 1) = 6.3790E+01 0 FOR ORIENTATION 5 SIG( 1, 1) = 6.4877E+01 0 FOR ORIENTATION 6 SIG( 1, 1) = 6.7988E+01 0 FOR ORIENTATION 7 SIG( 1, 1) = 6.5628E+01 0 FOR ORIENTATION 8 SIG( 1, 1) = 5.9059E+01 0 FOR ORIENTATION 9 SIG( 1, 1) = 5.8115E+01 0 FOR ORIENTATION 10 SIG( 1, 1) = 6.3227E+01 0 FOR ORIENTATION 11 SIG( 1, 1) = 6.8176E+01 0 FOR ORIENTATION 12 SIG( 1, 1) = 7.0621E+01 0 AVERAGE OVER ORIENTATIONS SIG( 1, 1) = 6.3930E+01 1 STATE-TO-STATE CROSS SECTIONS (IN ANG**2) FOR KINETIC ENERGY = 50.0000 (1/CM). 0 PROCESSED BY IOSOUT (FEB 92). 0 NO. OF VIBRATIONAL LEVELS = 1. LEVELS ARE 0 0 MAXIMUM J-VALUE REQUESTED IS 4 0 QLOLD(0) 1 TO 1 = -2.3992E+01 0 Q( 0 ) 1 TO 1 = 3.9938E+01 0 Q( 1 ) 1 TO 1 = 1.0750E+01 0 Q( 2 ) 1 TO 1 = 4.9918E+00 0 Q( 3 ) 1 TO 1 = 3.9776E+00 0 Q( 4 ) 1 TO 1 = 2.1997E+00 0 Q( 5 ) 1 TO 1 = 1.0364E+00 0 Q( 6 ) 1 TO 1 = 7.4676E-01 0 Q( 7 ) 1 TO 1 = 1.3977E-01 0 Q( 8 ) 1 TO 1 = 1.1905E-01 0 ***** ***** ***** BELOW FOR VIB LEVEL 1 TO 1 0 FOR INITIAL LEVEL J = 0 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.9938E+01 1 1.0750E+01 2 4.9918E+00 3 3.9776E+00 4 2.1997E+00 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.5833E+00 1 4.1935E+01 2 8.8714E+00 3 3.9727E+00 4 2.7440E+00 0 FOR INITIAL LEVEL J = 2 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 9.9836E-01 1 5.3228E+00 2 4.1993E+01 3 7.8248E+00 4 3.3735E+00 0 FOR INITIAL LEVEL J = 3 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 5.6823E-01 1 1.7026E+00 2 5.5891E+00 3 4.1843E+01 4 7.2933E+00 0 FOR INITIAL LEVEL J = 4 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 2.4441E-01 1 9.1467E-01 2 1.8742E+00 3 5.6726E+00 4 4.1719E+01 0 0 PRESSURE BROADENING CROSS SECTIONS REQUESTED FOR 3 SPECTRAL LINES. 0 ENERGY = 50.0000 (1/CM). 0 SUM OVER Q(L), L = 1, 8 = 23.9611 QLOLD(0) = -23.9924 0 LINE 1 FOR JA, JB; JA1, JB1 = 0 1 0 1 PROCESSED FOR 1-POLE RADIATION. ***** PRESSURE BROADENING CROSS SECTION = 23.9924 ANG**2 ***** 0 LINE 2 FOR JA, JB; JA1, JB1 = 1 2 1 2 PROCESSED FOR 1-POLE RADIATION. ***** PRESSURE BROADENING CROSS SECTION = 22.9941 ANG**2 ***** 0 LINE 3 FOR JA, JB; JA1, JB1 = 0 1 1 2 PROCESSED FOR 1-POLE RADIATION. ***** PRESSURE BROADENING CROSS SECTION = -8.7774 ANG**2 ***** 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 2.25 CPU SECS AND 972 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----