----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 11:22:30 | | | ----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 = CO-HE (THOMAS, ET AL POTL) // CC 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 = 4 COUPLED EQUATIONS SOLVED BY LOG DERIVATIVE METHOD OF JOHNSON INTEGRATION PARAMETERS ARE RMIN = 3.50 STEPS = 10.0 RMAX =9999.00 CHANGING TO VARIABLE INTERVAL / VARIABLE STEP METHOD AT LONG RANGE 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 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 3.503000000 A.M.U. 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. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COLLISION TYPE IS LINEAR RIGID ROTOR - ATOM. TARGET ROTATIONAL LEVELS COMPUTED FROM JMIN = 0, JMAX = 4, AND JSTEP = 1 ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 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 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 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 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 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 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 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 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 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 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS MXLAM = 7 NPOTL = 7 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 3 LINES. LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 2 2 3 2 3 3 1 2 2 3 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. 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. 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. MODIFIED ENERGY LIST NOW CONTAINS 3 VALUES, ENERGY( 1) = 61.535900000 ENERGY( 2) = 53.845300000 ENERGY( 3) = 50.000000000 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 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .01 CPU SECS. 139 WORDS OF STORAGE USED. 1========================================== CO-HE (THOMAS, ET AL POTL) // CC ========================================== ANGULAR MOMENTUM JTOT = 0 **************************** INNER CLASSICAL TURNING POINT AT R = 6.0898 RADIAL INTEGRATION WILL START AT R = 3.8850 RMID = 6.70 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8850 TO 6.6988 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. JTOT= 0. 2 E( 1)= 61.536, MAX D/O-D= 1.4D-01 6.2D-02 TIME= .12 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8850 TO 6.6988 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. JTOT= 0. 2 E( 2)= 53.845, MAX D/O-D= 2.2D-01 6.6D-02 TIME= .03 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8850 TO 6.6988 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6988 TO 30.0000 IN 72 STEPS. JTOT= 0. 2 E( 3)= 50.000, MAX D/O-D= 4.5D-01 7.5D-02 TIME= .04 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 ANGULAR MOMENTUM JTOT = 1 **************************** INNER CLASSICAL TURNING POINT AT R = 5.8804 RADIAL INTEGRATION WILL START AT R = 3.6762 RMID = 6.47 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6762 TO 6.4684 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. JTOT= 1. 1 E( 1)= 61.536, MAX D/O-D= 7.2D-01 9.2D-02 TIME= .11 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6762 TO 6.4684 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. JTOT= 1. 1 E( 2)= 53.845, MAX D/O-D= 4.8D-01 1.3D-01 TIME= .04 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6762 TO 6.4684 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4684 TO 30.0000 IN 78 STEPS. JTOT= 1. 1 E( 3)= 50.000, MAX D/O-D= 4.9D-01 1.8D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 6.0949 RADIAL INTEGRATION WILL START AT R = 3.8874 RMID = 6.70 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8874 TO 6.7044 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. JTOT= 1. 2 E( 1)= 61.536, MAX D/O-D= 1.7D+00 1.8D-01 TIME= .24 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8874 TO 6.7044 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. JTOT= 1. 2 E( 2)= 53.845, MAX D/O-D= 1.7D+00 2.6D-01 TIME= .10 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8874 TO 6.7044 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7044 TO 30.0000 IN 78 STEPS. JTOT= 1. 2 E( 3)= 50.000, MAX D/O-D= 1.2D+00 3.5D-01 TIME= .07 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.222390D-01 2 2 3 2 3 DIPOLE 50.000000000 .308582D+00 -.868878D-02 3 1 2 2 3 DIPOLE 50.000000000 -.108397D+00 .863198D-01 ANGULAR MOMENTUM JTOT = 2 **************************** INNER CLASSICAL TURNING POINT AT R = 5.8916 RADIAL INTEGRATION WILL START AT R = 3.6816 RMID = 6.48 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6816 TO 6.4808 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4808 TO 30.0000 IN 78 STEPS. JTOT= 2. 1 E( 1)= 61.536, MAX D/O-D= 1.2D+00 3.8D-01 TIME= .20 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6816 TO 6.4808 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4808 TO 30.0000 IN 78 STEPS. JTOT= 2. 1 E( 2)= 53.845, MAX D/O-D= 1.4D+00 5.3D-01 TIME= .06 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6816 TO 6.4808 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4808 TO 30.0000 IN 78 STEPS. JTOT= 2. 1 E( 3)= 50.000, MAX D/O-D= 1.8D+00 6.9D-01 TIME= .05 INNER CLASSICAL TURNING POINT AT R = 6.1052 RADIAL INTEGRATION WILL START AT R = 3.8906 RMID = 6.72 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8906 TO 6.7157 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. JTOT= 2. 2 E( 1)= 61.536, MAX D/O-D= 1.7D+00 5.2D-01 TIME= .33 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8906 TO 6.7157 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. JTOT= 2. 2 E( 2)= 53.845, MAX D/O-D= 2.2D+00 7.4D-01 TIME= .10 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8906 TO 6.7157 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7157 TO 30.0000 IN 78 STEPS. JTOT= 2. 2 E( 3)= 50.000, MAX D/O-D= 3.9D+00 9.7D-01 TIME= .13 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.616304D-01 2 2 3 2 3 DIPOLE 50.000000000 .118417D+01 .745436D-02 3 1 2 2 3 DIPOLE 50.000000000 -.325486D+00 .239979D+00 ANGULAR MOMENTUM JTOT = 3 **************************** INNER CLASSICAL TURNING POINT AT R = 5.9088 RADIAL INTEGRATION WILL START AT R = 3.6900 RMID = 6.50 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6900 TO 6.4997 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4997 TO 30.0000 IN 78 STEPS. JTOT= 3. 1 E( 1)= 61.536, MAX D/O-D= 1.4D+00 6.9D-01 TIME= .23 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6900 TO 6.4997 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4997 TO 30.0000 IN 78 STEPS. JTOT= 3. 1 E( 2)= 53.845, MAX D/O-D= 3.8D+00 9.6D-01 TIME= .06 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.6900 TO 6.4997 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.4997 TO 30.0000 IN 78 STEPS. JTOT= 3. 1 E( 3)= 50.000, MAX D/O-D= 6.3D+00 1.2D+00 TIME= .09 INNER CLASSICAL TURNING POINT AT R = 6.1201 RADIAL INTEGRATION WILL START AT R = 3.8757 RMID = 6.73 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8757 TO 6.7321 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7321 TO 30.0000 IN 78 STEPS. JTOT= 3. 2 E( 1)= 61.536, MAX D/O-D= 3.1D+00 8.8D-01 TIME= .36 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8757 TO 6.7321 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7321 TO 30.0000 IN 78 STEPS. JTOT= 3. 2 E( 2)= 53.845, MAX D/O-D= 4.5D+00 1.2D+00 TIME= .15 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8757 TO 6.7321 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7321 TO 30.0000 IN 78 STEPS. JTOT= 3. 2 E( 3)= 50.000, MAX D/O-D= 6.7D+00 1.6D+00 TIME= .15 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.115410D+00 2 2 3 2 3 DIPOLE 50.000000000 .246649D+01 .287114D-01 3 1 2 2 3 DIPOLE 50.000000000 -.666093D+00 .463994D+00 ANGULAR MOMENTUM JTOT = 4 **************************** INNER CLASSICAL TURNING POINT AT R = 5.9328 RADIAL INTEGRATION WILL START AT R = 3.7043 RMID = 6.53 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7043 TO 6.5261 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. JTOT= 4. 1 E( 1)= 61.536, MAX D/O-D= 4.5D+00 8.4D-01 TIME= .23 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7043 TO 6.5261 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. JTOT= 4. 1 E( 2)= 53.845, MAX D/O-D= 6.0D+00 1.2D+00 TIME= .09 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7043 TO 6.5261 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5261 TO 30.0000 IN 78 STEPS. JTOT= 4. 1 E( 3)= 50.000, MAX D/O-D= 1.2D+01 1.5D+00 TIME= .09 INNER CLASSICAL TURNING POINT AT R = 6.1299 RADIAL INTEGRATION WILL START AT R = 3.8784 RMID = 6.74 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8784 TO 6.7428 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. JTOT= 4. 2 E( 1)= 61.536, MAX D/O-D= 4.4D+00 1.1D+00 TIME= .48 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8784 TO 6.7428 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. JTOT= 4. 2 E( 2)= 53.845, MAX D/O-D= 1.1D+01 1.5D+00 TIME= .12 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8784 TO 6.7428 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7428 TO 30.0000 IN 78 STEPS. JTOT= 4. 2 E( 3)= 50.000, MAX D/O-D= 1.2D+01 1.8D+00 TIME= .15 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.178781D+00 2 2 3 2 3 DIPOLE 50.000000000 .415459D+01 .560244D-01 3 1 2 2 3 DIPOLE 50.000000000 -.114539D+01 .759488D+00 ANGULAR MOMENTUM JTOT = 5 **************************** INNER CLASSICAL TURNING POINT AT R = 5.9638 RADIAL INTEGRATION WILL START AT R = 3.7223 RMID = 6.56 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7223 TO 6.5602 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5602 TO 30.0000 IN 84 STEPS. JTOT= 5. 1 E( 1)= 61.536, MAX D/O-D= 4.3D+00 9.6D-01 TIME= .26 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7223 TO 6.5602 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5602 TO 30.0000 IN 84 STEPS. JTOT= 5. 1 E( 2)= 53.845, MAX D/O-D= 1.1D+01 1.3D+00 TIME= .09 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7223 TO 6.5602 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.5602 TO 30.0000 IN 84 STEPS. JTOT= 5. 1 E( 3)= 50.000, MAX D/O-D= 1.5D+01 1.5D+00 TIME= .08 INNER CLASSICAL TURNING POINT AT R = 6.1555 RADIAL INTEGRATION WILL START AT R = 3.8937 RMID = 6.77 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8937 TO 6.7710 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. JTOT= 5. 2 E( 1)= 61.536, MAX D/O-D= 8.1D+00 1.2D+00 TIME= .47 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8937 TO 6.7710 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. JTOT= 5. 2 E( 2)= 53.845, MAX D/O-D= 1.0D+01 1.5D+00 TIME= .18 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8937 TO 6.7710 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7710 TO 30.0000 IN 84 STEPS. JTOT= 5. 2 E( 3)= 50.000, MAX D/O-D= 1.4D+01 1.8D+00 TIME= .16 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.236845D+00 2 2 3 2 3 DIPOLE 50.000000000 .623642D+01 .836017D-01 3 1 2 2 3 DIPOLE 50.000000000 -.179786D+01 .111391D+01 ANGULAR MOMENTUM JTOT = 6 **************************** INNER CLASSICAL TURNING POINT AT R = 6.0029 RADIAL INTEGRATION WILL START AT R = 3.7468 RMID = 6.60 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7468 TO 6.6032 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. JTOT= 6. 1 E( 1)= 61.536, MAX D/O-D= 7.8D+00 1.0D+00 TIME= .26 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7468 TO 6.6032 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. JTOT= 6. 1 E( 2)= 53.845, MAX D/O-D= 1.2D+01 1.2D+00 TIME= .11 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7468 TO 6.6032 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6032 TO 30.0000 IN 84 STEPS. JTOT= 6. 1 E( 3)= 50.000, MAX D/O-D= 1.3D+01 1.3D+00 TIME= .10 INNER CLASSICAL TURNING POINT AT R = 6.1934 RADIAL INTEGRATION WILL START AT R = 3.9139 RMID = 6.81 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9139 TO 6.8127 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8127 TO 30.0000 IN 84 STEPS. JTOT= 6. 2 E( 1)= 61.536, MAX D/O-D= 8.2D+00 1.2D+00 TIME= .49 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9139 TO 6.8127 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8127 TO 30.0000 IN 84 STEPS. JTOT= 6. 2 E( 2)= 53.845, MAX D/O-D= 1.4D+01 1.5D+00 TIME= .17 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9139 TO 6.8127 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8127 TO 30.0000 IN 84 STEPS. JTOT= 6. 2 E( 3)= 50.000, MAX D/O-D= 1.8D+01 1.7D+00 TIME= .20 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .959281D+01 -.271201D+00 2 2 3 2 3 DIPOLE 50.000000000 .866937D+01 .109756D+00 3 1 2 2 3 DIPOLE 50.000000000 -.266733D+01 .151046D+01 ANGULAR MOMENTUM JTOT = 7 **************************** INNER CLASSICAL TURNING POINT AT R = 6.0516 RADIAL INTEGRATION WILL START AT R = 3.7749 RMID = 6.66 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7749 TO 6.6567 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6567 TO 30.0000 IN 90 STEPS. JTOT= 7. 1 E( 1)= 61.536, MAX D/O-D= 9.9D+00 9.5D-01 TIME= .30 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7749 TO 6.6567 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6567 TO 30.0000 IN 90 STEPS. JTOT= 7. 1 E( 2)= 53.845, MAX D/O-D= 1.2D+01 1.1D+00 TIME= .10 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.7749 TO 6.6567 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.6567 TO 30.0000 IN 90 STEPS. JTOT= 7. 1 E( 3)= 50.000, MAX D/O-D= 1.6D+01 1.1D+00 TIME= .11 INNER CLASSICAL TURNING POINT AT R = 6.2444 RADIAL INTEGRATION WILL START AT R = 3.9652 RMID = 6.87 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9652 TO 6.8689 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8689 TO 30.0000 IN 102 STEPS. JTOT= 7. 2 E( 1)= 61.536, MAX D/O-D= 9.8D+00 1.2D+00 TIME= .59 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9652 TO 6.8689 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8689 TO 30.0000 IN 102 STEPS. JTOT= 7. 2 E( 2)= 53.845, MAX D/O-D= 1.5D+01 1.4D+00 TIME= .19 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9652 TO 6.8689 IN 17 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8689 TO 30.0000 IN 102 STEPS. JTOT= 7. 2 E( 3)= 50.000, MAX D/O-D= 1.6D+01 1.6D+00 TIME= .27 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.290614D+00 2 2 3 2 3 DIPOLE 50.000000000 .113882D+02 .135109D+00 3 1 2 2 3 DIPOLE 50.000000000 -.375202D+01 .192299D+01 ANGULAR MOMENTUM JTOT = 8 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1126 RADIAL INTEGRATION WILL START AT R = 3.8301 RMID = 6.72 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8301 TO 6.7238 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7238 TO 30.0000 IN 102 STEPS. JTOT= 8. 1 E( 1)= 61.536, MAX D/O-D= 9.2D+00 8.2D-01 TIME= .33 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8301 TO 6.7238 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7238 TO 30.0000 IN 102 STEPS. JTOT= 8. 1 E( 2)= 53.845, MAX D/O-D= 1.3D+01 8.7D-01 TIME= .14 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8301 TO 6.7238 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.7238 TO 30.0000 IN 102 STEPS. JTOT= 8. 1 E( 3)= 50.000, MAX D/O-D= 1.8D+01 9.9D-01 TIME= .12 INNER CLASSICAL TURNING POINT AT R = 6.3042 RADIAL INTEGRATION WILL START AT R = 3.9295 RMID = 6.93 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9295 TO 6.9346 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. JTOT= 8. 2 E( 1)= 61.536, MAX D/O-D= 1.2D+01 1.3D+00 TIME= .67 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9295 TO 6.9346 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. JTOT= 8. 2 E( 2)= 53.845, MAX D/O-D= 1.4D+01 1.6D+00 TIME= .27 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.9295 TO 6.9346 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9346 TO 30.0000 IN 114 STEPS. JTOT= 8. 2 E( 3)= 50.000, MAX D/O-D= 1.7D+01 1.7D+00 TIME= .26 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.297532D+00 2 2 3 2 3 DIPOLE 50.000000000 .142900D+02 .157104D+00 3 1 2 2 3 DIPOLE 50.000000000 -.503436D+01 .233593D+01 ANGULAR MOMENTUM JTOT = 9 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1883 RADIAL INTEGRATION WILL START AT R = 3.8992 RMID = 6.81 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8992 TO 6.8071 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8071 TO 30.0000 IN 114 STEPS. JTOT= 9. 1 E( 1)= 61.536, MAX D/O-D= 9.9D+00 6.8D-01 TIME= .39 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8992 TO 6.8071 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8071 TO 30.0000 IN 114 STEPS. JTOT= 9. 1 E( 2)= 53.845, MAX D/O-D= 1.5D+01 7.1D-01 TIME= .11 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8992 TO 6.8071 IN 16 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.8071 TO 30.0000 IN 114 STEPS. JTOT= 9. 1 E( 3)= 50.000, MAX D/O-D= 1.5D+01 7.1D-01 TIME= .15 INNER CLASSICAL TURNING POINT AT R = 6.3708 RADIAL INTEGRATION WILL START AT R = 4.0077 RMID = 7.01 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0077 TO 7.0079 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0079 TO 30.0000 IN 120 STEPS. JTOT= 9. 2 E( 1)= 61.536, MAX D/O-D= 1.1D+01 1.5D+00 TIME= .78 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0077 TO 7.0079 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0079 TO 30.0000 IN 120 STEPS. JTOT= 9. 2 E( 2)= 53.845, MAX D/O-D= 1.4D+01 1.8D+00 TIME= .25 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0077 TO 7.0079 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0079 TO 30.0000 IN 120 STEPS. JTOT= 9. 2 E( 3)= 50.000, MAX D/O-D= 1.9D+01 1.9D+00 TIME= .23 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.288805D+00 2 2 3 2 3 DIPOLE 50.000000000 .171998D+02 .180831D+00 3 1 2 2 3 DIPOLE 50.000000000 -.645241D+01 .270953D+01 ANGULAR MOMENTUM JTOT = 10 **************************** INNER CLASSICAL TURNING POINT AT R = 6.2843 RADIAL INTEGRATION WILL START AT R = 3.8024 RMID = 6.91 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8024 TO 6.9127 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. JTOT= 10. 1 E( 1)= 61.536, MAX D/O-D= 1.1D+01 5.3D-01 TIME= .40 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8024 TO 6.9127 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. JTOT= 10. 1 E( 2)= 53.845, MAX D/O-D= 1.2D+01 4.8D-01 TIME= .12 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 3.8024 TO 6.9127 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 6.9127 TO 30.0000 IN 120 STEPS. JTOT= 10. 1 E( 3)= 50.000, MAX D/O-D= 1.2D+01 5.3D-01 TIME= .10 INNER CLASSICAL TURNING POINT AT R = 6.4538 RADIAL INTEGRATION WILL START AT R = 4.0882 RMID = 7.10 OBTAINED FROM RVFAC = 1.100 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0882 TO 7.0992 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0992 TO 30.0000 IN 120 STEPS. JTOT= 10. 2 E( 1)= 61.536, MAX D/O-D= 1.1D+01 1.7D+00 TIME= .66 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0882 TO 7.0992 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0992 TO 30.0000 IN 120 STEPS. JTOT= 10. 2 E( 2)= 53.845, MAX D/O-D= 1.5D+01 1.8D+00 TIME= .25 0 LDPROP. LOG DERIVATIVE MATRIX INTEGRATED FROM 4.0882 TO 7.0992 IN 18 STEPS. 0 VIVAS. R-MATRIX INTEGRATED FROM 7.0992 TO 30.0000 IN 120 STEPS. JTOT= 10. 2 E( 3)= 50.000, MAX D/O-D= 1.5D+01 1.8D+00 TIME= .24 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.264690D+00 2 2 3 2 3 DIPOLE 50.000000000 .198451D+02 .203993D+00 3 1 2 2 3 DIPOLE 50.000000000 -.787124D+01 .298120D+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 3.107799D+01 61.535900 0 1 10 2 1 8.610569D+00 61.535900 0 1 10 3 1 5.374197D+00 61.535900 0 1 10 4 1 4.527231D+00 61.535900 0 1 10 5 1 1.796140D+00 61.535900 0 1 10 1 2 3.061499D+00 61.535900 0 1 10 2 2 3.600057D+01 61.535900 0 1 10 3 2 8.424793D+00 61.535900 0 1 10 4 2 3.541987D+00 61.535900 0 1 10 5 2 3.753019D+00 61.535900 0 1 10 1 3 1.322824D+00 61.535900 0 1 10 2 3 5.832377D+00 61.535900 0 1 10 3 3 4.761641D+01 61.535900 0 1 10 4 3 7.765224D+00 61.535900 0 1 10 5 3 3.486419D+00 61.535900 0 1 10 1 4 1.034684D+00 61.535900 0 1 10 2 4 2.276773D+00 61.535900 0 1 10 3 4 7.210085D+00 61.535900 0 1 10 4 4 7.110645D+01 61.535900 0 1 10 5 4 1.245222D+01 61.535900 0 1 10 1 5 5.320296D-01 61.535900 0 1 10 2 5 3.126613D+00 61.535900 0 1 10 3 5 4.195529D+00 61.535900 0 1 10 4 5 1.613867D+01 61.535900 0 1 10 5 5 1.265413D+02 53.845300 0 1 10 1 1 3.538471D+01 53.845300 0 1 10 2 1 1.023525D+01 53.845300 0 1 10 3 1 6.286503D+00 53.845300 0 1 10 4 1 4.198563D+00 53.845300 0 1 10 5 1 1.477393D+00 53.845300 0 1 10 1 2 3.674135D+00 53.845300 0 1 10 2 2 4.414656D+01 53.845300 0 1 10 3 2 9.440060D+00 53.845300 0 1 10 4 2 3.890395D+00 53.845300 0 1 10 5 2 3.147545D+00 53.845300 0 1 10 1 3 1.600111D+00 53.845300 0 1 10 2 3 6.693591D+00 53.845300 0 1 10 3 3 6.331316D+01 53.845300 0 1 10 4 3 8.263142D+00 53.845300 0 1 10 5 3 3.338972D+00 53.845300 0 1 10 1 4 1.049479D+00 53.845300 0 1 10 2 4 2.709006D+00 53.845300 0 1 10 3 4 8.114788D+00 53.845300 0 1 10 4 4 1.003380D+02 53.845300 0 1 10 5 4 1.276657D+01 53.845300 0 1 10 1 5 5.742459D-01 53.845300 0 1 10 2 5 3.408138D+00 53.845300 0 1 10 3 5 5.098866D+00 53.845300 0 1 10 4 5 1.985195D+01 53.845300 0 1 10 5 5 1.873671D+02 50.000000 0 1 10 1 1 4.006781D+01 50.000000 0 1 10 2 1 1.110547D+01 50.000000 0 1 10 3 1 6.715076D+00 50.000000 0 1 10 4 1 3.988700D+00 50.000000 0 1 10 5 1 1.304426D+00 50.000000 0 1 10 1 2 4.010233D+00 50.000000 0 1 10 2 2 5.135011D+01 50.000000 0 1 10 3 2 9.910968D+00 50.000000 0 1 10 4 2 4.033450D+00 50.000000 0 1 10 5 2 2.823972D+00 50.000000 0 1 10 1 3 1.745804D+00 50.000000 0 1 10 2 3 7.135553D+00 50.000000 0 1 10 3 3 7.556681D+01 50.000000 0 1 10 4 3 8.491526D+00 50.000000 0 1 10 5 3 3.218183D+00 50.000000 0 1 10 1 4 1.058025D+00 50.000000 0 1 10 2 4 2.962842D+00 50.000000 0 1 10 3 4 8.663751D+00 50.000000 0 1 10 4 4 1.209714D+02 50.000000 0 1 10 5 4 1.289258D+01 50.000000 0 1 10 1 5 6.275928D-01 50.000000 0 1 10 2 5 3.762581D+00 50.000000 0 1 10 3 5 5.955589D+00 50.000000 0 1 10 4 5 2.338479D+01 50.000000 0 1 10 5 5 2.303010D+02 1========================================== CO-HE (THOMAS, ET AL POTL) // CC ========================================== ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.264690D+00 2 2 3 2 3 DIPOLE 50.000000000 .198451D+02 .203993D+00 3 1 2 2 3 DIPOLE 50.000000000 -.787124D+01 .298120D+01 *** IN-CORE DA SIMULATOR USED 441 OF THE 20000 ALLOCATED RECORDS ----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 13.47 CPU SECS AND 3776 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:23:05 | | | ----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 = CO-HE (THOMAS, ET AL POTL) // CS 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 = 3.50 RMAX = 30.00 STEST = .10D-02 STEPS = 8.0 (PER WAVELENGTH) STABIL = 5.0 (STEPS PER STABILIZATION) IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 3.503000000 A.M.U. 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. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. ITYPE = 21 L(I) = JTOT + ( 0) * J(I) COLLISION TYPE IS LINEAR RIGID ROTOR - ATOM. TARGET ROTATIONAL LEVELS COMPUTED FROM JMIN = 0, JMAX = 4, AND JSTEP = 1 ENERGY LEVELS COMPUTED FROM B(E) = 1.922650 *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. *** NOTE. CS OR DLD APPROXIMATION SUBSPACE IS LIMITED BY JZCSMX = 2 CROSS SECTIONS BETWEEN HIGHER J INACCURATE. *** NOTE. CROSS SECTIONS INCOMPLETE BECAUSE OF JZCSMX WILL BE MARKED NEGATIVE AND PRINTED ONLY IF ISIGPR.GE.2 LEVEL ENERGY(1/CM) J 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 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 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 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 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 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 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 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 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 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS MXLAM = 7 NPOTL = 7 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 3 LINES. LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 2 2 3 2 3 3 1 2 2 3 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. 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. 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. MODIFIED ENERGY LIST NOW CONTAINS 3 VALUES, ENERGY( 1) = 61.535900000 ENERGY( 2) = 53.845300000 ENERGY( 3) = 50.000000000 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 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .03 CPU SECS. 139 WORDS OF STORAGE USED. 1========================================== CO-HE (THOMAS, ET AL POTL) // CS ========================================== ANGULAR MOMENTUM JTOT = 0 **************************** INNER CLASSICAL TURNING POINT AT R = 6.0898 RADIAL INTEGRATION WILL START AT R = 3.8850 0 INTEGRATION STARTED AT RMIN = .3885D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3003D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3169D+02. TEST = .9080E-03 JTOT= 0. 1 E( 1)= 61.536, MAX D/O-D= 1.1D-01 6.2D-02 TIME= .13 0 INTEGRATION STARTED AT RMIN = .3885D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3169D+02 JTOT= 0. 1 E( 2)= 53.845, MAX D/O-D= 2.2D-01 6.7D-02 TIME= .05 0 INTEGRATION STARTED AT RMIN = .3885D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3169D+02 JTOT= 0. 1 E( 3)= 50.000, MAX D/O-D= 4.5D-01 7.7D-02 TIME= .06 INNER CLASSICAL TURNING POINT AT R = 5.8748 RADIAL INTEGRATION WILL START AT R = 3.6736 0 INTEGRATION STARTED AT RMIN = .3674D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3004D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3175D+02. TEST = .8802E-03 JTOT= 0. 2 E( 1)= 61.536, MAX D/O-D= 1.4D-01 6.0D-02 TIME= .09 0 INTEGRATION STARTED AT RMIN = .3674D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3175D+02 JTOT= 0. 2 E( 2)= 53.845, MAX D/O-D= 4.2D-01 9.0D-02 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3674D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3175D+02 JTOT= 0. 2 E( 3)= 50.000, MAX D/O-D= 5.4D-01 1.2D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 5.8033 RADIAL INTEGRATION WILL START AT R = 3.5970 0 INTEGRATION STARTED AT RMIN = .3597D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3191D+02. TEST = .7859E-03 JTOT= 0. 3 E( 1)= 61.536, MAX D/O-D= 2.5D-01 9.6D-02 TIME= .07 0 INTEGRATION STARTED AT RMIN = .3597D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3191D+02 JTOT= 0. 3 E( 2)= 53.845, MAX D/O-D= 4.7D-01 1.3D-01 TIME= .03 ****** S MATRIX FOR JTOT = 0 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.998357D-02 2 2 3 2 3 DIPOLE 50.000000000 .203959D+00 .278533D-02 3 1 2 2 3 DIPOLE 50.000000000 -.487185D-01 .319503D-01 ANGULAR MOMENTUM JTOT = 1 **************************** INNER CLASSICAL TURNING POINT AT R = 6.0949 RADIAL INTEGRATION WILL START AT R = 3.8874 0 INTEGRATION STARTED AT RMIN = .3887D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3004D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3170D+02. TEST = .8127E-03 JTOT= 1. 1 E( 1)= 61.536, MAX D/O-D= 1.6D+00 1.8D-01 TIME= .12 0 INTEGRATION STARTED AT RMIN = .3887D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3170D+02 JTOT= 1. 1 E( 2)= 53.845, MAX D/O-D= 1.6D+00 2.0D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3887D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3170D+02 JTOT= 1. 1 E( 3)= 50.000, MAX D/O-D= 1.2D+00 2.3D-01 TIME= .06 INNER CLASSICAL TURNING POINT AT R = 5.8804 RADIAL INTEGRATION WILL START AT R = 3.6762 0 INTEGRATION STARTED AT RMIN = .3676D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3004D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3175D+02. TEST = .7867E-03 JTOT= 1. 2 E( 1)= 61.536, MAX D/O-D= 1.4D+00 1.8D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3676D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3175D+02 JTOT= 1. 2 E( 2)= 53.845, MAX D/O-D= 9.5D-01 2.7D-01 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3676D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3175D+02 JTOT= 1. 2 E( 3)= 50.000, MAX D/O-D= 1.1D+00 3.6D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 5.8094 RADIAL INTEGRATION WILL START AT R = 3.6002 0 INTEGRATION STARTED AT RMIN = .3600D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3008D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3192D+02. TEST = .8301E-03 JTOT= 1. 3 E( 1)= 61.536, MAX D/O-D= 8.7D-01 2.9D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3600D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3192D+02 JTOT= 1. 3 E( 2)= 53.845, MAX D/O-D= 6.3D-01 4.0D-01 TIME= .04 ****** S MATRIX FOR JTOT = 1 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .891503D+00 -.393694D-01 2 2 3 2 3 DIPOLE 50.000000000 .816421D+00 .116061D-01 3 1 2 2 3 DIPOLE 50.000000000 -.198272D+00 .128425D+00 ANGULAR MOMENTUM JTOT = 2 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1052 RADIAL INTEGRATION WILL START AT R = 3.8925 0 INTEGRATION STARTED AT RMIN = .3893D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3004D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3170D+02. TEST = .9125E-03 JTOT= 2. 1 E( 1)= 61.536, MAX D/O-D= 7.2D-01 3.0D-01 TIME= .18 0 INTEGRATION STARTED AT RMIN = .3893D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3170D+02 JTOT= 2. 1 E( 2)= 53.845, MAX D/O-D= 8.9D-01 3.5D-01 TIME= .05 0 INTEGRATION STARTED AT RMIN = .3893D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3170D+02 JTOT= 2. 1 E( 3)= 50.000, MAX D/O-D= 1.4D+00 4.0D-01 TIME= .06 INNER CLASSICAL TURNING POINT AT R = 5.8916 RADIAL INTEGRATION WILL START AT R = 3.6816 0 INTEGRATION STARTED AT RMIN = .3682D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3004D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3176D+02. TEST = .7268E-03 JTOT= 2. 2 E( 1)= 61.536, MAX D/O-D= 8.5D-01 3.0D-01 TIME= .09 0 INTEGRATION STARTED AT RMIN = .3682D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3176D+02 JTOT= 2. 2 E( 2)= 53.845, MAX D/O-D= 1.9D+00 4.5D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3682D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3176D+02 JTOT= 2. 2 E( 3)= 50.000, MAX D/O-D= 2.6D+00 5.9D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 5.8219 RADIAL INTEGRATION WILL START AT R = 3.6069 0 INTEGRATION STARTED AT RMIN = .3607D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3008D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3192D+02. TEST = .7570E-03 JTOT= 2. 3 E( 1)= 61.536, MAX D/O-D= 1.1D+00 4.7D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3607D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3192D+02 JTOT= 2. 3 E( 2)= 53.845, MAX D/O-D= 2.2D+00 6.5D-01 TIME= .02 ****** S MATRIX FOR JTOT = 2 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.864965D-01 2 2 3 2 3 DIPOLE 50.000000000 .183873D+01 .277723D-01 3 1 2 2 3 DIPOLE 50.000000000 -.458825D+00 .291094D+00 ANGULAR MOMENTUM JTOT = 3 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1210 RADIAL INTEGRATION WILL START AT R = 3.9004 0 INTEGRATION STARTED AT RMIN = .3900D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3005D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3171D+02. TEST = .8198E-03 JTOT= 3. 1 E( 1)= 61.536, MAX D/O-D= 2.4D+00 4.1D-01 TIME= .13 0 INTEGRATION STARTED AT RMIN = .3900D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3171D+02 JTOT= 3. 1 E( 2)= 53.845, MAX D/O-D= 4.4D+00 5.1D-01 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3900D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3171D+02 JTOT= 3. 1 E( 3)= 50.000, MAX D/O-D= 4.6D+00 5.8D-01 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 5.9088 RADIAL INTEGRATION WILL START AT R = 3.6900 0 INTEGRATION STARTED AT RMIN = .3690D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3005D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3177D+02. TEST = .7503E-03 JTOT= 3. 2 E( 1)= 61.536, MAX D/O-D= 2.7D+00 4.2D-01 TIME= .09 0 INTEGRATION STARTED AT RMIN = .3690D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3177D+02 JTOT= 3. 2 E( 2)= 53.845, MAX D/O-D= 3.8D+00 6.2D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3690D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3177D+02 JTOT= 3. 2 E( 3)= 50.000, MAX D/O-D= 3.2D+00 8.2D-01 TIME= .02 INNER CLASSICAL TURNING POINT AT R = 5.8410 RADIAL INTEGRATION WILL START AT R = 3.6173 0 INTEGRATION STARTED AT RMIN = .3617D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3009D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3194D+02. TEST = .6130E-03 JTOT= 3. 3 E( 1)= 61.536, MAX D/O-D= 2.6D+00 6.3D-01 TIME= .09 0 INTEGRATION STARTED AT RMIN = .3617D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3194D+02 JTOT= 3. 3 E( 2)= 53.845, MAX D/O-D= 2.3D+00 8.7D-01 TIME= .04 ****** S MATRIX FOR JTOT = 3 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.148710D+00 2 2 3 2 3 DIPOLE 50.000000000 .327152D+01 .531739D-01 3 1 2 2 3 DIPOLE 50.000000000 -.847092D+00 .522002D+00 ANGULAR MOMENTUM JTOT = 4 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1426 RADIAL INTEGRATION WILL START AT R = 3.9116 0 INTEGRATION STARTED AT RMIN = .3912D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3006D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3172D+02. TEST = .7345E-03 JTOT= 4. 1 E( 1)= 61.536, MAX D/O-D= 4.3D+00 5.4D-01 TIME= .11 0 INTEGRATION STARTED AT RMIN = .3912D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3172D+02 JTOT= 4. 1 E( 2)= 53.845, MAX D/O-D= 2.0D+00 6.9D-01 TIME= .05 0 INTEGRATION STARTED AT RMIN = .3912D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3172D+02 JTOT= 4. 1 E( 3)= 50.000, MAX D/O-D= 1.3D+00 7.9D-01 TIME= .06 INNER CLASSICAL TURNING POINT AT R = 5.9328 RADIAL INTEGRATION WILL START AT R = 3.7043 0 INTEGRATION STARTED AT RMIN = .3704D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3007D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3178D+02. TEST = .5612E-03 JTOT= 4. 2 E( 1)= 61.536, MAX D/O-D= 2.7D+00 5.4D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3704D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3178D+02 JTOT= 4. 2 E( 2)= 53.845, MAX D/O-D= 2.0D+00 7.9D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3704D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3178D+02 JTOT= 4. 2 E( 3)= 50.000, MAX D/O-D= 2.9D+00 1.0D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 5.8675 RADIAL INTEGRATION WILL START AT R = 3.6324 0 INTEGRATION STARTED AT RMIN = .3632D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3011D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3195D+02. TEST = .4342E-03 JTOT= 4. 3 E( 1)= 61.536, MAX D/O-D= 2.6D+00 7.8D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3632D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3195D+02 JTOT= 4. 3 E( 2)= 53.845, MAX D/O-D= 2.9D+00 1.1D+00 TIME= .04 ****** S MATRIX FOR JTOT = 4 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.222496D+00 2 2 3 2 3 DIPOLE 50.000000000 .511164D+01 .898052D-01 3 1 2 2 3 DIPOLE 50.000000000 -.138552D+01 .822265D+00 ANGULAR MOMENTUM JTOT = 5 **************************** INNER CLASSICAL TURNING POINT AT R = 6.1707 RADIAL INTEGRATION WILL START AT R = 3.9268 0 INTEGRATION STARTED AT RMIN = .3927D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3008D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3174D+02. TEST = .5922E-03 JTOT= 5. 1 E( 1)= 61.536, MAX D/O-D= 1.2D+00 7.1D-01 TIME= .15 0 INTEGRATION STARTED AT RMIN = .3927D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3174D+02 JTOT= 5. 1 E( 2)= 53.845, MAX D/O-D= 2.1D+00 9.0D-01 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3927D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3174D+02 JTOT= 5. 1 E( 3)= 50.000, MAX D/O-D= 4.1D+00 1.0D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 5.9638 RADIAL INTEGRATION WILL START AT R = 3.7223 0 INTEGRATION STARTED AT RMIN = .3722D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3009D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3180D+02. TEST = .5551E-03 JTOT= 5. 2 E( 1)= 61.536, MAX D/O-D= 1.9D+00 6.5D-01 TIME= .11 0 INTEGRATION STARTED AT RMIN = .3722D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3180D+02 JTOT= 5. 2 E( 2)= 53.845, MAX D/O-D= 3.1D+00 9.3D-01 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3722D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3180D+02 JTOT= 5. 2 E( 3)= 50.000, MAX D/O-D= 7.5D+00 1.2D+00 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 5.9025 RADIAL INTEGRATION WILL START AT R = 3.6604 0 INTEGRATION STARTED AT RMIN = .3660D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3014D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3198D+02. TEST = .4760E-03 JTOT= 5. 3 E( 1)= 61.536, MAX D/O-D= 2.9D+00 8.9D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3660D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3198D+02 JTOT= 5. 3 E( 2)= 53.845, MAX D/O-D= 5.2D+00 1.2D+00 TIME= .03 ****** S MATRIX FOR JTOT = 5 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.303608D+00 2 2 3 2 3 DIPOLE 50.000000000 .734631D+01 .139123D+00 3 1 2 2 3 DIPOLE 50.000000000 -.210019D+01 .118973D+01 ANGULAR MOMENTUM JTOT = 6 **************************** INNER CLASSICAL TURNING POINT AT R = 6.2061 RADIAL INTEGRATION WILL START AT R = 3.9469 0 INTEGRATION STARTED AT RMIN = .3947D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3010D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3176D+02. TEST = .8037E-03 JTOT= 6. 1 E( 1)= 61.536, MAX D/O-D= 4.5D+00 9.0D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3947D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3176D+02 JTOT= 6. 1 E( 2)= 53.845, MAX D/O-D= 8.1D+00 1.1D+00 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3947D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3176D+02 JTOT= 6. 1 E( 3)= 50.000, MAX D/O-D= 9.1D+00 1.3D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 6.0029 RADIAL INTEGRATION WILL START AT R = 3.7470 0 INTEGRATION STARTED AT RMIN = .3747D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3011D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3182D+02. TEST = .8144E-03 JTOT= 6. 2 E( 1)= 61.536, MAX D/O-D= 5.2D+00 7.5D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3747D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3182D+02 JTOT= 6. 2 E( 2)= 53.845, MAX D/O-D= 7.6D+00 1.0D+00 TIME= .04 0 INTEGRATION STARTED AT RMIN = .3747D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3182D+02 JTOT= 6. 2 E( 3)= 50.000, MAX D/O-D= 1.0D+01 1.3D+00 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 5.9469 RADIAL INTEGRATION WILL START AT R = 3.6927 0 INTEGRATION STARTED AT RMIN = .3693D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3017D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3201D+02. TEST = .5046E-03 JTOT= 6. 3 E( 1)= 61.536, MAX D/O-D= 5.2D+00 9.5D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3693D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3201D+02 JTOT= 6. 3 E( 2)= 53.845, MAX D/O-D= 7.0D+00 1.2D+00 TIME= .04 ****** S MATRIX FOR JTOT = 6 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.387669D+00 2 2 3 2 3 DIPOLE 50.000000000 .994299D+01 .201671D+00 3 1 2 2 3 DIPOLE 50.000000000 -.301621D+01 .161610D+01 ANGULAR MOMENTUM JTOT = 7 **************************** INNER CLASSICAL TURNING POINT AT R = 6.2500 RADIAL INTEGRATION WILL START AT R = 3.9749 0 INTEGRATION STARTED AT RMIN = .3975D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3012D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3178D+02. LARGEST CHANGE = .1267D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3344D+02. TEST = .4000E-03 JTOT= 7. 1 E( 1)= 61.536, MAX D/O-D= 8.4D+00 1.1D+00 TIME= .12 0 INTEGRATION STARTED AT RMIN = .3975D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 143 STEPS. R = .3344D+02 JTOT= 7. 1 E( 2)= 53.845, MAX D/O-D= 7.2D+00 1.4D+00 TIME= .06 0 INTEGRATION STARTED AT RMIN = .3975D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 143 STEPS. R = .3344D+02 JTOT= 7. 1 E( 3)= 50.000, MAX D/O-D= 6.2D+00 1.5D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 6.0517 RADIAL INTEGRATION WILL START AT R = 3.7766 0 INTEGRATION STARTED AT RMIN = .3777D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3014D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3185D+02. LARGEST CHANGE = .1275D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3357D+02. TEST = .3165E-03 JTOT= 7. 2 E( 1)= 61.536, MAX D/O-D= 6.8D+00 8.1D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3777D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 140 STEPS. R = .3357D+02 JTOT= 7. 2 E( 2)= 53.845, MAX D/O-D= 9.2D+00 1.1D+00 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3777D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 140 STEPS. R = .3357D+02 JTOT= 7. 2 E( 3)= 50.000, MAX D/O-D= 1.3D+01 1.4D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 6.0027 RADIAL INTEGRATION WILL START AT R = 3.7326 0 INTEGRATION STARTED AT RMIN = .3733D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3021D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3205D+02. TEST = .9341E-03 JTOT= 7. 3 E( 1)= 61.536, MAX D/O-D= 3.9D+00 9.5D-01 TIME= .09 0 INTEGRATION STARTED AT RMIN = .3733D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3205D+02 JTOT= 7. 3 E( 2)= 53.845, MAX D/O-D= 9.6D+00 1.2D+00 TIME= .03 ****** S MATRIX FOR JTOT = 7 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 -.474626D+00 2 2 3 2 3 DIPOLE 50.000000000 .128344D+02 .277705D+00 3 1 2 2 3 DIPOLE 50.000000000 -.414625D+01 .208951D+01 ANGULAR MOMENTUM JTOT = 8 **************************** INNER CLASSICAL TURNING POINT AT R = 6.3042 RADIAL INTEGRATION WILL START AT R = 4.0158 0 INTEGRATION STARTED AT RMIN = .4016D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 127 STEPS. R = .3016D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3182D+02. TEST = .6802E-03 JTOT= 8. 1 E( 1)= 61.536, MAX D/O-D= 5.1D+00 1.3D+00 TIME= .14 0 INTEGRATION STARTED AT RMIN = .4016D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3182D+02 JTOT= 8. 1 E( 2)= 53.845, MAX D/O-D= 5.6D+00 1.6D+00 TIME= .05 0 INTEGRATION STARTED AT RMIN = .4016D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 135 STEPS. R = .3182D+02 JTOT= 8. 1 E( 3)= 50.000, MAX D/O-D= 5.7D+00 1.7D+00 TIME= .05 INNER CLASSICAL TURNING POINT AT R = 6.1125 RADIAL INTEGRATION WILL START AT R = 3.8286 0 INTEGRATION STARTED AT RMIN = .3829D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3019D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3191D+02. TEST = .7128E-03 JTOT= 8. 2 E( 1)= 61.536, MAX D/O-D= 6.3D+00 8.0D-01 TIME= .10 0 INTEGRATION STARTED AT RMIN = .3829D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3191D+02 JTOT= 8. 2 E( 2)= 53.845, MAX D/O-D= 1.1D+01 9.5D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3829D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3191D+02 JTOT= 8. 2 E( 3)= 50.000, MAX D/O-D= 1.1D+01 8.5D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 6.0735 RADIAL INTEGRATION WILL START AT R = 3.8010 0 INTEGRATION STARTED AT RMIN = .3801D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 115 STEPS. R = .3005D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3189D+02. TEST = .5638E-03 JTOT= 8. 3 E( 1)= 61.536, MAX D/O-D= 6.6D+00 8.7D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3801D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 123 STEPS. R = .3189D+02 JTOT= 8. 3 E( 2)= 53.845, MAX D/O-D= 1.2D+01 9.5D-01 TIME= .03 ****** S MATRIX FOR JTOT = 8 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .173038D+02 -.570990D+00 2 2 3 2 3 DIPOLE 50.000000000 .159021D+02 .361280D+00 3 1 2 2 3 DIPOLE 50.000000000 -.545232D+01 .258259D+01 ANGULAR MOMENTUM JTOT = 9 **************************** INNER CLASSICAL TURNING POINT AT R = 6.3709 RADIAL INTEGRATION WILL START AT R = 4.0757 0 INTEGRATION STARTED AT RMIN = .4076D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 126 STEPS. R = .3002D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3168D+02. LARGEST CHANGE = .1131D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3334D+02. TEST = .7427E-03 JTOT= 9. 1 E( 1)= 61.536, MAX D/O-D= 4.1D+00 1.5D+00 TIME= .13 0 INTEGRATION STARTED AT RMIN = .4076D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 142 STEPS. R = .3334D+02 JTOT= 9. 1 E( 2)= 53.845, MAX D/O-D= 4.4D+00 1.7D+00 TIME= .05 0 INTEGRATION STARTED AT RMIN = .4076D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 142 STEPS. R = .3334D+02 JTOT= 9. 1 E( 3)= 50.000, MAX D/O-D= 4.8D+00 1.8D+00 TIME= .04 INNER CLASSICAL TURNING POINT AT R = 6.1884 RADIAL INTEGRATION WILL START AT R = 3.9082 0 INTEGRATION STARTED AT RMIN = .3908D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 123 STEPS. R = .3006D+02 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = .3177D+02. LARGEST CHANGE = .1057D-02 S-MATRIX CONVERGED AFTER 2 TRIES IN ASYMPTOTIC REGION. R = .3349D+02. TEST = .7882E-03 JTOT= 9. 2 E( 1)= 61.536, MAX D/O-D= 8.2D+00 7.0D-01 TIME= .11 0 INTEGRATION STARTED AT RMIN = .3908D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 139 STEPS. R = .3349D+02 JTOT= 9. 2 E( 2)= 53.845, MAX D/O-D= 8.6D+00 7.8D-01 TIME= .03 0 INTEGRATION STARTED AT RMIN = .3908D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 139 STEPS. R = .3349D+02 JTOT= 9. 2 E( 3)= 50.000, MAX D/O-D= 9.3D+00 7.8D-01 TIME= .05 INNER CLASSICAL TURNING POINT AT R = 6.1635 RADIAL INTEGRATION WILL START AT R = 3.7103 0 INTEGRATION STARTED AT RMIN = .3710D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 116 STEPS. R = .3019D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3203D+02. TEST = .6571E-03 JTOT= 9. 3 E( 1)= 61.536, MAX D/O-D= 8.5D+00 6.5D-01 TIME= .08 0 INTEGRATION STARTED AT RMIN = .3710D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3203D+02 JTOT= 9. 3 E( 2)= 53.845, MAX D/O-D= 8.4D+00 2.8D-01 TIME= .05 ****** S MATRIX FOR JTOT = 9 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .205311D+02 -.605679D+00 2 2 3 2 3 DIPOLE 50.000000000 .189175D+02 .411087D+00 3 1 2 2 3 DIPOLE 50.000000000 -.690615D+01 .297197D+01 ANGULAR MOMENTUM JTOT = 10 **************************** INNER CLASSICAL TURNING POINT AT R = 6.4537 RADIAL INTEGRATION WILL START AT R = 4.1226 0 INTEGRATION STARTED AT RMIN = .4123D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 126 STEPS. R = .3006D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3172D+02. TEST = .7322E-03 JTOT= 10. 1 E( 1)= 61.536, MAX D/O-D= 4.2D+00 1.6D+00 TIME= .10 0 INTEGRATION STARTED AT RMIN = .4123D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 134 STEPS. R = .3172D+02 JTOT= 10. 1 E( 2)= 53.845, MAX D/O-D= 5.8D+00 1.7D+00 TIME= .04 0 INTEGRATION STARTED AT RMIN = .4123D+01. STEP SIZE = .2075D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 134 STEPS. R = .3172D+02 JTOT= 10. 1 E( 3)= 50.000, MAX D/O-D= 9.1D+00 1.7D+00 TIME= .06 INNER CLASSICAL TURNING POINT AT R = 6.2843 RADIAL INTEGRATION WILL START AT R = 3.8194 0 INTEGRATION STARTED AT RMIN = .3819D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 124 STEPS. R = .3018D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3190D+02. TEST = .8221E-03 JTOT= 10. 2 E( 1)= 61.536, MAX D/O-D= 8.3D+00 6.9D-01 TIME= .11 0 INTEGRATION STARTED AT RMIN = .3819D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3190D+02 JTOT= 10. 2 E( 2)= 53.845, MAX D/O-D= 9.0D+00 6.6D-01 TIME= .02 0 INTEGRATION STARTED AT RMIN = .3819D+01. STEP SIZE = .2143D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 132 STEPS. R = .3190D+02 JTOT= 10. 2 E( 3)= 50.000, MAX D/O-D= 1.1D+01 6.0D-01 TIME= .03 INNER CLASSICAL TURNING POINT AT R = 6.2810 RADIAL INTEGRATION WILL START AT R = 3.5234 0 INTEGRATION STARTED AT RMIN = .3523D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 117 STEPS. R = .3023D+02 S-MATRIX CONVERGED AFTER 1 TRIES IN ASYMPTOTIC REGION. R = .3207D+02. TEST = .7091E-03 JTOT= 10. 3 E( 1)= 61.536, MAX D/O-D= 8.0D+00 2.5D-01 TIME= .12 0 INTEGRATION STARTED AT RMIN = .3523D+01. STEP SIZE = .2302D+00 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 125 STEPS. R = .3207D+02 JTOT= 10. 3 E( 2)= 53.845, MAX D/O-D= 9.8D+00 2.0D-01 TIME= .03 ****** S MATRIX FOR JTOT = 10 M = 3 ENERGY( 3) = 50.000000000 WILL NOT BE USED IN PRESSURE BROADENING CALCULATION: SKIPPING ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .232627D+02 -.608999D+00 2 2 3 2 3 DIPOLE 50.000000000 .214961D+02 .438909D+00 3 1 2 2 3 DIPOLE 50.000000000 -.829247D+01 .321124D+01 1 CO-HE (THOMAS, ET AL POTL) // CS ************************************************** ************************************************** ** WARNING. SOME SIGMA MAY BE INCOMPLETE ** ** OWING TO IFEGEN .GT. 1 ** ************************************************** ************************************************** ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 61.535900 0 1 10 1 1 3.071220D+01 61.535900 0 1 10 2 1 8.616735D+00 61.535900 0 1 10 3 1 5.407738D+00 61.535900 0 1 10 4 1 4.601739D+00 61.535900 0 1 10 5 1 2.047695D+00 61.535900 0 1 10 1 2 3.063691D+00 61.535900 0 1 10 2 2 3.464010D+01 61.535900 0 1 10 3 2 8.300701D+00 61.535900 0 1 10 4 2 3.707239D+00 61.535900 0 1 10 5 2 4.180504D+00 61.535900 0 1 10 1 3 1.331080D+00 61.535900 0 1 10 2 3 5.746469D+00 61.535900 0 1 10 3 3 4.389982D+01 61.535900 0 1 10 4 3 8.297235D+00 61.535900 0 1 10 5 3 4.151174D+00 61.535900 0 1 10 1 4 1.051712D+00 61.535900 0 1 10 2 4 2.382996D+00 61.535900 0 1 10 3 4 7.704062D+00 61.535900 0 1 10 1 5 6.065422D-01 61.535900 0 1 10 2 5 3.482748D+00 61.535900 0 1 10 3 5 4.995490D+00 53.845300 0 1 10 1 1 3.514611D+01 53.845300 0 1 10 2 1 1.017453D+01 53.845300 0 1 10 3 1 6.451853D+00 53.845300 0 1 10 4 1 4.259033D+00 53.845300 0 1 10 5 1 1.651777D+00 53.845300 0 1 10 1 2 3.652336D+00 53.845300 0 1 10 2 2 4.269635D+01 53.845300 0 1 10 3 2 9.446143D+00 53.845300 0 1 10 4 2 4.151118D+00 53.845300 0 1 10 5 2 3.534178D+00 53.845300 0 1 10 1 3 1.642197D+00 53.845300 0 1 10 2 3 6.697904D+00 53.845300 0 1 10 3 3 6.167091D+01 53.845300 0 1 10 4 3 8.915141D+00 53.845300 0 1 10 5 3 3.818828D+00 53.845300 0 1 10 1 4 1.064594D+00 53.845300 0 1 10 2 4 2.890556D+00 53.845300 0 1 10 3 4 8.755080D+00 53.845300 0 1 10 1 5 6.420270D-01 53.845300 0 1 10 2 5 3.826782D+00 53.845300 0 1 10 3 5 5.831644D+00 50.000000 0 1 10 1 1 3.986870D+01 50.000000 0 1 10 2 1 1.098444D+01 50.000000 0 1 10 3 1 6.958316D+00 50.000000 0 1 10 4 1 4.020177D+00 50.000000 0 1 10 5 1 1.437556D+00 50.000000 0 1 10 1 2 3.966530D+00 50.000000 0 1 10 2 2 5.026182D+01 50.000000 0 1 10 3 2 1.001757D+01 50.000000 0 1 10 4 2 4.309944D+00 50.000000 0 1 10 5 2 3.199629D+00 50.000000 0 1 10 1 3 1.809042D+00 50.000000 0 1 10 2 3 7.212304D+00 50.000000 0 1 10 3 3 3.888851D+01 50.000000 0 1 10 4 3 6.845382D+00 50.000000 0 1 10 5 3 2.036224D+00 50.000000 0 1 10 1 4 1.066375D+00 50.000000 0 1 10 2 4 3.165946D+00 50.000000 0 1 10 3 4 6.984219D+00 50.000000 0 1 10 1 5 6.916447D-01 50.000000 0 1 10 2 5 4.263096D+00 50.000000 0 1 10 3 5 3.768248D+00 1========================================== CO-HE (THOMAS, ET AL POTL) // CS ========================================== ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) 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 .232627D+02 -.608999D+00 2 2 3 2 3 DIPOLE 50.000000000 .214961D+02 .438909D+00 3 1 2 2 3 DIPOLE 50.000000000 -.829247D+01 .321124D+01 *** IN-CORE DA SIMULATOR USED 242 OF THE 20000 ALLOCATED RECORDS ----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 5.64 CPU SECS AND 976 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:23:19 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 14 (AUG 94) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) /INPUT/ DATA ARE -- RUN LABEL = CO-HE (THOMAS, ET AL POTL) // IOS SCRATCH CORE STORAGE ALLOCATION IS 1000000(8-BYTE) WORDS ( 7812.50 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 6 COUPLED EQUATIONS SOLVED BY DIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS INTEGRATION PARAMETERS ARE RMIN = 3.50 STEPS = 5.0 RMAX = 30.00 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 3.503000000 A.M.U. 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. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 50.000000000 (1/CM) = .006199212179 E.V. THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- ******************* ****** I O S ****** ******************* 0 PROCESSED BY IOSBIN ROUTINE (FEB 94). 0 INPUT ITYPE = 101 0 JLEVEL, NLEVEL CREATED FROM JMIN, JMAX, JSTEP = 0 4 1 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF LEGENDRE POLYNOMIALS, P(LAMBDA). 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 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 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 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 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 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 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 NUMBER OF UNIQUE POWERS = 3 POWER 1 = -6 POWER 2 = -7 POWER 3 = -8 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 219450.00000 CM-1 R IN UNITS OF RM = .52918 ANGSTROMS MXLAM = 7 NPOTL = 7 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== 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 .05 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 2.15 SEC. 0 ***** ***** STORAGE SO FAR USED 972 OF THE 1000000 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) = 5.8116E+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 = 3.9775E+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 = 7.4669E-01 0 Q( 7 ) 1 TO 1 = 1.3978E-01 0 Q( 8 ) 1 TO 1 = 1.1904E-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 3.9775E+00 4 2.1997E+00 0 FOR INITIAL LEVEL J = 1 CROSS SECTIONS (ANG**2) TO FINAL LEVELS ARE 0 3.5834E+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 5.6822E-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 9.1466E-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 = 23.9610 QLOLD(0) = -23.9923 0 LINE 1 FOR JA, JB; JA1, JB1 = 0 1 0 1 PROCESSED FOR 1-POLE RADIATION. ***** PRESSURE BROADENING CROSS SECTION = 23.9923 ANG**2 ***** 0 LINE 2 FOR JA, JB; JA1, JB1 = 1 2 1 2 PROCESSED FOR 1-POLE RADIATION. ***** PRESSURE BROADENING CROSS SECTION = 22.9939 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 ***** ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 14 (AUG 94) | | | | THIS RUN USED 2.21 CPU SECS AND 972 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----