Starting date and time: Sat Jul 20 20:17:48 CEST 2019 Calculation run on nodes/processors: *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Jul 5 2019 at 10:16:08) run on 20190720 at 201748.348 *** * Using the new style input format... * OpenMP enabled ... * MPI disabled ... * NAG calls disabled ... * FFTW library will be used for FFTs ... * Estimate FFTW plans will be used for FFTs ... * Generic code will be used for diagonalizations ... * Extra check calls enabled ... * The internal timers of module Timers are not used ... * The FFT over R is performed using a single call ... * Full potential energy operation optimization has been enabled... * Potential energy multiplication optimization has been disabled... * Kinetic energy multiplication optimization has been disabled ... * Optimization of the kinetic energy operator routine in Z on the scattering grid has been disabled ... * Setting up global data... * Calculated machines precision: 0.55511151E-16 * Using a maximum number of 32 threads in this run. * Setting up global data... * Preparing module inputfields for reading the input file ... * Trying to read input file "DVR.inp" ... * Input file read OK ... *** THE INPUT PARAMETERS SETUP INTERNALLY BY THE PROGRAM *** * The surface lattice constant in X (bohr): 0.48638932E+01 * The surface lattice constant in Y (bohr): 0.48638932E+01 * The asymptotic value in Z (bohr): 0.15117808E+02 * The cutoff value in r (bohr): 0.10000000E+04 * The unit cell skewing angle (degrees): 0.60000000E+02 * The unit cell point group: C3v NOTE: If the potential switching option is used to switch the potential faster to the gas phase, the Z-value at which the potential first reaches the gas phase, is the new asymptotic Z-value. *** THE INPUT READ *** * Title: v0j4mj2-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 26 * Maximum Mj value in grid representation.: 26 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 4 * Initial rotational quantum number Mj: 2 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 4 * Mj in: 2 * Maximum J value in grid rep.: 26 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 27 ... * Setting up the angular grid module with JMax = 26 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 14 * JMax in basis set : 26 * JMin in basis set : 0 * Delta J in basis set : 2 * Grid has been set up for JIn = 4 , MjIn = 2 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.30040741E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 144 iz = 145 iz = 148 iz = 149 iz = 152 iz = 153 iz = 156 iz = 157 iz = 160 iz = 146 iz = 161 iz = 143 iz = 150 iz = 154 iz = 158 iz = 162 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_26_26. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.18208416E+04 secs ******************************************************************************** INFO FROM SETTING UP THE ROVIBARIONAL ASYMPTOTIC POTENTIAL ******************************************************************************** The gas phase vibrational potential for Z = 15.1178079086314 r(Bohr) V(eV) --------------------------------------------- 0.800000000000000 -0.614313158203822 0.950000000000000 -3.19102266083849 1.10000000000000 -4.45136825777271 1.25000000000000 -4.99984753548742 1.40000000000000 -5.15222895836725 1.55000000000000 -5.07205461356338 1.70000000000000 -4.85412985260776 1.85000000000000 -4.55365640658986 2.00000000000000 -4.20965954065202 2.15000000000000 -3.84476515750003 2.30000000000000 -3.47295832873381 2.45000000000000 -3.10772368458484 2.60000000000000 -2.75591917705669 2.75000000000000 -2.41910500293411 2.90000000000000 -2.09869395800417 3.05000000000000 -1.79612193194245 3.20000000000000 -1.51285210467923 3.35000000000000 -1.25033926714185 3.50000000000000 -1.00917613430596 3.65000000000000 -0.788439939242043 3.80000000000000 -0.587054085255137 3.95000000000000 -0.403941975650272 4.10000000000000 -0.238027013732485 4.25000000000000 -8.823260280680591E-002 4.40000000000000 -8.846257060213248E-013 4.55000000000000 -8.846257060213248E-013 4.70000000000000 -8.846257060213248E-013 4.85000000000000 -8.846257060213248E-013 5.00000000000000 -8.846257060213248E-013 5.15000000000000 -8.846257060213248E-013 5.30000000000000 -8.846257060213248E-013 5.45000000000000 -8.846257060213248E-013 5.60000000000000 -8.846257060213248E-013 5.75000000000000 -8.846257060213248E-013 5.90000000000000 -8.846257060213248E-013 6.05000000000000 -8.846257060213248E-013 6.20000000000000 -8.846257060213248E-013 6.35000000000000 -8.846257060213248E-013 6.50000000000000 -8.846257060213248E-013 6.65000000000000 -8.846257060213248E-013 6.80000000000000 -8.846257060213248E-013 6.95000000000000 -8.846257060213248E-013 7.10000000000000 -8.846257060213248E-013 7.25000000000000 -8.846257060213248E-013 7.40000000000000 -8.846257060213248E-013 7.55000000000000 -8.846257060213248E-013 7.70000000000000 -8.846257060213248E-013 7.85000000000000 -8.846257060213248E-013 8.00000000000000 -8.846257060213248E-013 8.15000000000000 -8.846257060213248E-013 8.30000000000000 -8.846257060213248E-013 8.45000000000000 -8.846257060213248E-013 8.60000000000000 -8.846257060213248E-013 8.75000000000000 -8.846257060213248E-013 8.90000000000000 -8.846257060213248E-013 9.05000000000000 -8.846257060213248E-013 * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 ******************************************************************************** INFO FROM SETTING UP THE ASYMPTOTIC ROVIBRATIONAL STATES ******************************************************************************** asymptotic molecular vibrational wave functions v j e(ev) erel(ev) psi(1) psi(nr) norm 0 0 -4.886560 -0.142767 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.128295 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.099483 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 -0.056592 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.000000 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.069803 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.152233 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.246626 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.352255 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.468346 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.594094 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.728678 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.871273 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.021062 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.177248 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.339054 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.505737 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.676586 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.850927 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.028125 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.207581 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.388738 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.571073 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.754101 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.937371 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.120463 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.302985 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.366663 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.380399 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.407749 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.448467 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.502194 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.568470 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.646743 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.736384 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.836703 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 0.946964 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.066399 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.194223 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.329647 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.471887 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.620174 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.773768 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.931953 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.094052 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.259421 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.427452 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.597573 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.769240 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.941941 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.115189 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.288530 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.461540 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.633834 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.743793 potential energy = -5.014636 rotational energy = 0.140638 vibrational energy = 0.130205 rovibrational energy = 0.270843 expectation value r = 1.480906 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** WARNING: Diffractional basis too small to describe all open channels! 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 378 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 45 * initial rotational state in basis, ichn = 211 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 12195 * Index of initial rot-dif channel in basis, inchna = 8131 ******************************************************************************** INFO FROM SETTING UP THE OPTICAL POTENTIALS ******************************************************************************** * Optical potential in Z absorbs with coefficient: 0.83111374E-02 * Optical potential in r absorbs with coefficient: 0.93569763E-02 * Optical potential in Z specular absorbs with coefficient: 0.64071284E-02 ******************************************************************************** INFO FROM SETTING UP THE GRID ENERGIES ******************************************************************************** * Maximum diffraction order included on the momentum grid = 0 * Number of diffraction channels included = 0 * Number of diffraction channels excluded = 0 * initial parallel energy (eV) = 0.00000000E+00 ******************************************************************************** INFO FROM SETTING UP THE KINETIC ENERGY OPERATORS ******************************************************************************** ******************************************************************************** INFO FROM SETTING UP THE WAVE FUNCTION ******************************************************************************** * Norm initial wave packet (Z,r) = 0.10000000E+01 * Absolute value of the wave function in momentum space: - at k = 0 0.20426229E-04 - at the end/beginning of the grid 0.20158188E-14 - maximum value = 0.52335254E+00 * Grid point boundaries between which initial wave packet must be located: - Low boundary (asymptotic value of Z), iLow = 163 - High boundary (start of opt. pot on spec. grid), iHigh = 208 * Norm of the initial wave packet between iLow and iHigh = 0.10000000E+01 ******************************************************************************** INFO FROM SETTING UP THE ANALYSIS ******************************************************************************** * Tolerance for fixing the dynamical analysis surface on the specular grid = 0.10000000E-08 * Maximum j in analysis: jana = 8 * Maximum v in analysis: nviba = 2 * Maximum diffraction order in analysis: mdifa = 9 ******************************************************************************** INFO FROM SETTING UP THE SPLIT OPERATOR PROPAGATOR ******************************************************************************** ----- Split operator propagator set up ----- ******************************************************************************** INFO ON PROPAGATING THE WAVE PACKET ******************************************************************************** time norm z r rest norm 0.00000000E+00 1.00000000 17.40000000 1.48090569 0.10000000E+01 0.50000000E+02 0.99999995 17.27377086 1.48091278 0.99999995E+00 0.10000000E+03 0.99999990 17.14754172 1.48091961 0.99999988E+00 0.15000000E+03 0.99999985 17.02131258 1.48092060 0.99999968E+00 0.20000000E+03 0.99999981 16.89508344 1.48092021 0.99999839E+00 0.25000000E+03 0.99999976 16.76885430 1.48091835 0.99998965E+00 0.30000000E+03 0.99999971 16.64262516 1.48091171 0.99993907E+00 0.35000000E+03 0.99999966 16.51639602 1.48090601 0.99969696E+00 0.40000000E+03 0.99999961 16.39016687 1.48091364 0.99874758E+00 0.45000000E+03 0.99999956 16.26393773 1.48092088 0.99569639E+00 0.50000000E+03 0.99999951 16.13770858 1.48092074 0.98760684E+00 0.55000000E+03 0.99999947 16.01147941 1.48091964 0.96972218E+00 0.60000000E+03 0.99999942 15.88525016 1.48091714 0.93629575E+00 0.65000000E+03 0.99999937 15.75902072 1.48091082 0.88265950E+00 0.70000000E+03 0.99999932 15.63279086 1.48090657 0.80756228E+00 0.75000000E+03 0.99999927 15.50656013 1.48091445 0.71431820E+00 0.80000000E+03 0.99999922 15.38032789 1.48092231 0.61002969E+00 0.85000000E+03 0.99999917 15.25409318 1.48092049 0.50340955E+00 0.90000000E+03 0.99999913 15.12785481 1.48091893 0.40241909E+00 0.95000000E+03 0.99999908 15.00161134 1.48091599 0.31270907E+00 0.10000000E+04 0.99999903 14.87536121 1.48091010 0.23716159E+00 0.10500000E+04 0.99999898 14.74910281 1.48090729 0.17627119E+00 0.11000000E+04 0.99999893 14.62283452 1.48091547 0.12890992E+00 0.11500000E+04 0.99999888 14.49655481 1.48092344 0.93104688E-01 0.12000000E+04 0.99999883 14.37026220 1.48092026 0.66633319E-01 0.12500000E+04 0.99999879 14.24395528 1.48091832 0.47394671E-01 0.13000000E+04 0.99999874 14.11763268 1.48091527 0.33589115E-01 0.13500000E+04 0.99999869 13.99129302 1.48091056 0.23771106E-01 0.14000000E+04 0.99999864 13.86493483 1.48091001 0.16829990E-01 0.14500000E+04 0.99999859 13.73855653 1.48091997 0.11939059E-01 0.15000000E+04 0.99999854 13.61215634 1.48092987 0.84968538E-02 0.15500000E+04 0.99999849 13.48573225 1.48092916 0.60728836E-02 0.16000000E+04 0.99999845 13.35928195 1.48093103 0.43625315E-02 0.16500000E+04 0.99999840 13.23280279 1.48093488 0.31518889E-02 0.17000000E+04 0.99999835 13.10629176 1.48093896 0.22914423E-02 0.17500000E+04 0.99999830 12.97974548 1.48094995 0.16769307E-02 0.18000000E+04 0.99999825 12.85316016 1.48097254 0.12356796E-02 0.18500000E+04 0.99999820 12.72653168 1.48099602 0.91697929E-03 0.19000000E+04 0.99999815 12.59985554 1.48101068 0.68536619E-03 0.19500000E+04 0.99999811 12.47312697 1.48102929 0.51595964E-03 0.20000000E+04 0.99999806 12.34634092 1.48105327 0.39123441E-03 0.20500000E+04 0.99999801 12.21949214 1.48107776 0.29879118E-03 0.21000000E+04 0.99999796 12.09257520 1.48111119 0.22981257E-03 0.21500000E+04 0.99999791 11.96558452 1.48115476 0.17799577E-03 0.22000000E+04 0.99999786 11.83851441 1.48119825 0.13881027E-03 0.22500000E+04 0.99999781 11.71135909 1.48123270 0.10898046E-03 0.23000000E+04 0.99999777 11.58411268 1.48127007 0.86124737E-04 0.23500000E+04 0.99999772 11.45676925 1.48131366 0.68500082E-04 0.24000000E+04 0.99999767 11.32932279 1.48135627 0.54823653E-04 0.24500000E+04 0.99999762 11.20176721 1.48140738 0.44145462E-04 0.25000000E+04 0.99999757 11.07409642 1.48146595 0.35757809E-04 0.25500000E+04 0.99999752 10.94630425 1.48152281 0.29130396E-04 0.26000000E+04 0.99999747 10.81838458 1.48156957 0.23863579E-04 0.26500000E+04 0.99999743 10.69033131 1.48161868 0.19654222E-04 0.27000000E+04 0.99999738 10.56213849 1.48167487 0.16272017E-04 0.27500000E+04 0.99999733 10.43380033 1.48172963 0.13539814E-04 0.28000000E+04 0.99999728 10.30531135 1.48179227 0.11321346E-04 0.28500000E+04 0.99999723 10.17666650 1.48186201 0.95110502E-05 0.29000000E+04 0.99999718 10.04786130 1.48192890 0.80267199E-05 0.29500000E+04 0.99999713 9.91889203 1.48198697 0.68037828E-05 0.30000000E+04 0.99999708 9.78975592 1.48204870 0.57920596E-05 0.30500000E+04 0.99999704 9.66045144 1.48211971 0.49512649E-05 0.31000000E+04 0.99999699 9.53097852 1.48219196 0.42495518E-05 0.31500000E+04 0.99999694 9.40133889 1.48227342 0.36614859E-05 0.32000000E+04 0.99999689 9.27153643 1.48236548 0.31666821E-05 0.32500000E+04 0.99999684 9.14157755 1.48245716 0.27487362E-05 0.33000000E+04 0.99999679 9.01147160 1.48254710 0.23943773E-05 0.33500000E+04 0.99999674 8.88123133 1.48264728 0.20928093E-05 0.34000000E+04 0.99999669 8.75087340 1.48276671 0.18352178E-05 0.34500000E+04 0.99999664 8.62041887 1.48289860 0.16144037E-05 0.35000000E+04 0.99999659 8.48989377 1.48305104 0.14244868E-05 0.35500000E+04 0.99999654 8.35932967 1.48323035 0.12604088E-05 0.36000000E+04 0.99999649 8.22876422 1.48342661 0.11186475E-05 0.36500000E+04 0.99999644 8.09824180 1.48364444 0.99559556E-06 0.37000000E+04 0.99999639 7.96781405 1.48389850 0.88842846E-06 0.37500000E+04 0.99999633 7.83754048 1.48420282 0.79479124E-06 0.38000000E+04 0.99999628 7.70748896 1.48455405 0.71274040E-06 0.38500000E+04 0.99999623 7.57773625 1.48496293 0.64066938E-06 0.39000000E+04 0.99999617 7.44836840 1.48544093 0.57722920E-06 0.39500000E+04 0.99999612 7.31948113 1.48598222 0.52106309E-06 0.40000000E+04 0.99999606 7.19118007 1.48659509 0.47159767E-06 0.40500000E+04 0.99999599 7.06358097 1.48729698 0.42776748E-06 0.41000000E+04 0.99999592 6.93680970 1.48810193 0.38883000E-06 0.41500000E+04 0.99999584 6.81100221 1.48900797 0.35413479E-06 0.42000000E+04 0.99999575 6.68630426 1.49002010 0.32312484E-06 0.42500000E+04 0.99999563 6.56287114 1.49114616 0.29534978E-06 0.43000000E+04 0.99999548 6.44086712 1.49237555 0.27046229E-06 0.43500000E+04 0.99999528 6.32046490 1.49370469 0.24798711E-06 0.44000000E+04 0.99999501 6.20184482 1.49514015 0.22804891E-06 0.44500000E+04 0.99999464 6.08519405 1.49667900 0.21015467E-06 0.45000000E+04 0.99999415 5.97070562 1.49830531 0.19401103E-06 0.45500000E+04 0.99999349 5.85857733 1.50000255 0.17936177E-06 0.46000000E+04 0.99999261 5.74901068 1.50176015 0.16601466E-06 0.46500000E+04 0.99999146 5.64220967 1.50355162 0.15383540E-06 0.47000000E+04 0.99998997 5.53837959 1.50535474 0.14272184E-06 0.47500000E+04 0.99998807 5.43772569 1.50715984 0.13258281E-06 0.48000000E+04 0.99998569 5.34045195 1.50895020 0.12333378E-06 0.48500000E+04 0.99998275 5.24675967 1.51070194 0.11490088E-06 0.49000000E+04 0.99997917 5.15684624 1.51239010 0.10721807E-06 0.49500000E+04 0.99997489 5.07090385 1.51399701 0.10021690E-06 0.50000000E+04 0.99996984 4.98911830 1.51549610 0.93619748E-07 0.50500000E+04 0.99996398 4.91166797 1.51686328 0.87755251E-07 0.51000000E+04 0.99995729 4.83872268 1.51808796 0.82339460E-07 0.51500000E+04 0.99994974 4.77044265 1.51916019 0.77315187E-07 0.52000000E+04 0.99994136 4.70697745 1.52006940 0.72648716E-07 0.52500000E+04 0.99993218 4.64846484 1.52081038 0.68320773E-07 0.53000000E+04 0.99992223 4.59502966 1.52138665 0.64315302E-07 0.53500000E+04 0.99991160 4.54678286 1.52179994 0.60613697E-07 0.54000000E+04 0.99990035 4.50382064 1.52205054 0.57195194E-07 0.54500000E+04 0.99988858 4.46622383 1.52214492 0.54039921E-07 0.55000000E+04 0.99987639 4.43405748 1.52208604 0.51123096E-07 0.55500000E+04 0.99986387 4.40737073 1.52187219 0.48231188E-07 0.56000000E+04 0.99985114 4.38619686 1.52150534 0.45725817E-07 0.56500000E+04 0.99983832 4.37055348 1.52099516 0.43379024E-07 0.57000000E+04 0.99982552 4.36044284 1.52035545 0.41191573E-07 0.57500000E+04 0.99981289 4.35585218 1.51959975 0.39129612E-07 0.58000000E+04 0.99980055 4.35675420 1.51874357 0.37172112E-07 0.58500000E+04 0.99978863 4.36310756 1.51779653 0.35371325E-07 0.59000000E+04 0.99977726 4.37485744 1.51676164 0.33679719E-07 0.59500000E+04 0.99976654 4.39193613 1.51564469 0.32063192E-07 0.60000000E+04 0.99975657 4.41426357 1.51446070 0.30614154E-07 0.60500000E+04 0.99974741 4.44174791 1.51323311 0.29180839E-07 0.61000000E+04 0.99973909 4.47428618 1.51198663 0.27699094E-07 0.61500000E+04 0.99973160 4.51176506 1.51074111 0.26533441E-07 0.62000000E+04 0.99972493 4.55406192 1.50950217 0.25282997E-07 0.62500000E+04 0.99971901 4.60104605 1.50826051 0.23827482E-07 0.63000000E+04 0.99971379 4.65257987 1.50700451 0.22782142E-07 0.63500000E+04 0.99970917 4.70852007 1.50573339 0.22271638E-07 0.64000000E+04 0.99970509 4.76871858 1.50446263 0.20942344E-07 0.64500000E+04 0.99970147 4.83302329 1.50321874 0.19642489E-07 0.65000000E+04 0.99969823 4.90127875 1.50202690 0.20144508E-07 0.65500000E+04 0.99969533 4.97332686 1.50089644 0.19991444E-07 0.66000000E+04 0.99969272 5.04900776 1.49981537 0.17760711E-07 0.66500000E+04 0.99969035 5.12816074 1.49876160 0.18664521E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.67000000E+04 0.99968821 5.21062520 1.49772012 0.23511792E-07 0.67500000E+04 0.99968625 5.29624148 1.49669464 0.23850657E-07 0.68000000E+04 0.99968447 5.38485153 1.49570636 0.23730529E-07 0.68500000E+04 0.99968282 5.47629949 1.49477995 0.38364638E-07 0.69000000E+04 0.99968130 5.57043208 1.49392611 0.62280896E-07 0.69500000E+04 0.99967987 5.66709910 1.49313355 0.80733096E-07 0.70000000E+04 0.99967852 5.76615385 1.49237795 0.11675072E-06 0.70500000E+04 0.99967720 5.86745354 1.49163966 0.20793783E-06 0.71000000E+04 0.99967589 5.97085969 1.49091693 0.34444141E-06 0.71500000E+04 0.99967456 6.07623836 1.49022599 0.50951848E-06 0.72000000E+04 0.99967316 6.18346036 1.48958771 0.76479442E-06 0.72500000E+04 0.99967165 6.29240132 1.48901085 0.11992089E-05 0.73000000E+04 0.99966995 6.40294179 1.48848456 0.18185279E-05 0.73500000E+04 0.99966799 6.51496724 1.48798613 0.26006009E-05 0.74000000E+04 0.99966565 6.62836814 1.48749765 0.36363980E-05 0.74500000E+04 0.99966279 6.74303996 1.48701841 0.50805884E-05 0.75000000E+04 0.99965925 6.85888311 1.48656393 0.69664764E-05 0.75500000E+04 0.99965480 6.97580281 1.48615241 0.92074789E-05 0.76000000E+04 0.99964917 7.09370900 1.48578901 0.11795183E-04 0.76500000E+04 0.99964204 7.21251602 1.48546083 0.14844560E-04 0.77000000E+04 0.99963298 7.33214245 1.48514589 0.18375328E-04 0.77500000E+04 0.99962147 7.45251073 1.48482942 0.22167933E-04 0.78000000E+04 0.99960684 7.57354682 1.48451449 0.25930925E-04 0.78500000E+04 0.99958824 7.69517970 1.48421855 0.29526430E-04 0.79000000E+04 0.99956458 7.81734085 1.48395884 0.32913670E-04 0.79500000E+04 0.99953447 7.93996356 1.48373780 0.35920237E-04 0.80000000E+04 0.99949614 8.06298229 1.48354014 0.38232198E-04 0.80500000E+04 0.99944734 8.18633190 1.48334378 0.39667722E-04 0.81000000E+04 0.99938529 8.30994692 1.48313644 0.40376196E-04 0.81500000E+04 0.99930653 8.43376089 1.48292476 0.40722288E-04 0.82000000E+04 0.99920688 8.55770566 1.48272827 0.41070456E-04 0.82500000E+04 0.99908135 8.68171099 1.48256359 0.41801022E-04 0.83000000E+04 0.99892406 8.80570405 1.48243088 0.43511412E-04 0.83500000E+04 0.99872820 8.92960936 1.48231308 0.47065154E-04 0.84000000E+04 0.99848599 9.05334866 1.48218874 0.53355606E-04 0.84500000E+04 0.99818871 9.17684111 1.48204840 0.63042208E-04 0.85000000E+04 0.99782666 9.30000351 1.48190175 0.76564770E-04 0.85500000E+04 0.99738918 9.42275075 1.48176949 0.94400630E-04 0.86000000E+04 0.99686475 9.54499621 1.48166681 0.11729655E-03 0.86500000E+04 0.99624097 9.66665231 1.48159122 0.14631333E-03 0.87000000E+04 0.99550467 9.78763109 1.48152409 0.18279139E-03 0.87500000E+04 0.99464198 9.90784486 1.48144509 0.22843253E-03 0.88000000E+04 0.99363841 10.02720674 1.48134789 0.28554960E-03 0.88500000E+04 0.99247895 10.14563137 1.48124497 0.35734657E-03 0.89000000E+04 0.99114819 10.26303548 1.48115743 0.44803557E-03 0.89500000E+04 0.98963041 10.37933854 1.48109826 0.56267797E-03 0.90000000E+04 0.98790976 10.49446334 1.48106211 0.70673656E-03 0.90500000E+04 0.98597035 10.60833662 1.48102917 0.88547594E-03 0.91000000E+04 0.98379645 10.72088965 1.48098087 0.11034233E-02 0.91500000E+04 0.98137261 10.83205879 1.48091447 0.13640619E-02 0.92000000E+04 0.97868385 10.94178596 1.48084516 0.16698330E-02 0.92500000E+04 0.97571577 11.05001904 1.48079378 0.20223101E-02 0.93000000E+04 0.97245470 11.15671208 1.48077010 0.24223478E-02 0.93500000E+04 0.96888781 11.26182549 1.48076487 0.28701865E-02 0.94000000E+04 0.96500322 11.36532595 1.48075641 0.33655216E-02 0.94500000E+04 0.96079004 11.46718632 1.48072744 0.39076116E-02 0.95000000E+04 0.95623846 11.56738542 1.48067878 0.44954985E-02 0.95500000E+04 0.95133976 11.66590769 1.48062882 0.51282238E-02 0.96000000E+04 0.94608638 11.76274289 1.48059941 0.58049355E-02 0.96500000E+04 0.94047193 11.85788576 1.48059904 0.65248173E-02 0.97000000E+04 0.93449125 11.95133571 1.48061655 0.72867643E-02 0.97500000E+04 0.92814041 12.04309662 1.48062960 0.80890174E-02 0.98000000E+04 0.92141683 12.13317671 1.48062179 0.89289595E-02 0.98500000E+04 0.91431933 12.22158852 1.48059486 0.98030783E-02 0.99000000E+04 0.90684824 12.30834900 1.48056626 0.10707190E-01 0.99500000E+04 0.89900545 12.39347965 1.48055464 0.11636840E-01 0.10000000E+05 0.89079452 12.47700659 1.48056491 0.12587705E-01 0.10050000E+05 0.88222069 12.55896062 1.48058494 0.13555901E-01 0.10100000E+05 0.87329082 12.63937702 1.48059592 0.14538017E-01 0.10150000E+05 0.86401336 12.71829527 1.48058843 0.15530925E-01 0.10200000E+05 0.85439820 12.79575845 1.48057111 0.16531548E-01 0.10250000E+05 0.84445652 12.87181264 1.48056376 0.17536601E-01 0.10300000E+05 0.83420063 12.94650618 1.48058093 0.18542451E-01 0.10350000E+05 0.82364384 13.01988905 1.48061883 0.19545239E-01 0.10400000E+05 0.81280043 13.09201236 1.48065631 0.20541114E-01 0.10450000E+05 0.80168550 13.16292804 1.48066966 0.21526444E-01 0.10500000E+05 0.79031509 13.23268872 1.48065076 0.22497890E-01 0.10550000E+05 0.77870605 13.30134778 1.48061479 0.23452373E-01 0.10600000E+05 0.76687616 13.36895945 1.48059046 0.24387083E-01 0.10650000E+05 0.75484399 13.43557892 1.48060048 0.25299571E-01 0.10700000E+05 0.74262890 13.50126235 1.48064600 0.26187848E-01 0.10750000E+05 0.73025086 13.56606678 1.48070574 0.27050497E-01 0.10800000E+05 0.71773035 13.63004987 1.48074986 0.27886541E-01 0.10850000E+05 0.70508812 13.69326956 1.48075906 0.28695018E-01 0.10900000E+05 0.69234503 13.75578367 1.48073614 0.29474465E-01 0.10950000E+05 0.67952187 13.81764942 1.48070219 0.30222688E-01 0.11000000E+05 0.66663920 13.87892301 1.48068207 0.30936979E-01 0.11050000E+05 0.65371720 13.93965929 1.48068979 0.31614624E-01 0.11100000E+05 0.64077559 13.99991140 1.48072206 0.32253415E-01 0.11150000E+05 0.62783357 14.05973060 1.48076295 0.32852034E-01 0.11200000E+05 0.61490978 14.11916615 1.48079529 0.33410125E-01 0.11250000E+05 0.60202227 14.17826529 1.48081088 0.33927957E-01 0.11300000E+05 0.58918853 14.23707328 1.48081210 0.34405901E-01 0.11350000E+05 0.57642540 14.29563344 1.48080642 0.34844054E-01 0.11400000E+05 0.56374908 14.35398730 1.48080047 0.35242168E-01 0.11450000E+05 0.55117509 14.41217458 1.48079690 0.35599858E-01 0.11500000E+05 0.53871814 14.47023319 1.48079600 0.35916937E-01 0.11550000E+05 0.52639212 14.52819907 1.48079953 0.36193715E-01 0.11600000E+05 0.51420995 14.58610599 1.48081202 0.36430960E-01 0.11650000E+05 0.50218357 14.64398523 1.48083631 0.36629507E-01 0.11700000E+05 0.49032384 14.70186524 1.48086734 0.36789874E-01 0.11750000E+05 0.47864056 14.75977137 1.48089245 0.36912244E-01 0.11800000E+05 0.46714241 14.81772557 1.48089819 0.36996733E-01 0.11850000E+05 0.45583705 14.87574631 1.48087974 0.37043682E-01 0.11900000E+05 0.44473111 14.93384843 1.48084730 0.37053846E-01 0.11950000E+05 0.43383025 14.99204327 1.48082302 0.37028404E-01 0.12000000E+05 0.42313924 15.05033866 1.48082726 0.36968724E-01 0.12050000E+05 0.41266202 15.10873918 1.48086339 0.36876022E-01 0.12100000E+05 0.40240167 15.16724625 1.48091430 0.36751211E-01 0.12150000E+05 0.39236054 15.22585836 1.48095185 0.36595068E-01 0.12200000E+05 0.38254024 15.28457121 1.48095346 0.36408521E-01 0.12250000E+05 0.37294167 15.34337784 1.48091795 0.36192757E-01 0.12300000E+05 0.36356504 15.40226866 1.48086882 0.35949176E-01 0.12350000E+05 0.35440994 15.46123150 1.48083955 0.35679230E-01 0.12400000E+05 0.34547537 15.52025158 1.48085064 0.35384233E-01 0.12450000E+05 0.33675973 15.57931151 1.48089719 0.35065243E-01 0.12500000E+05 0.32826093 15.63839124 1.48095221 0.34723137E-01 0.12550000E+05 0.31997639 15.69746816 1.48098235 0.34358848E-01 0.12600000E+05 0.31190312 15.75651720 1.48097002 0.33973509E-01 0.12650000E+05 0.30403776 15.81551106 1.48092575 0.33568406E-01 0.12700000E+05 0.29637660 15.87442046 1.48087973 0.33144835E-01 0.12750000E+05 0.28891570 15.93321450 1.48086051 0.32704000E-01 0.12800000E+05 0.28165086 15.99186103 1.48087910 0.32247026E-01 0.12850000E+05 0.27457771 16.05032705 1.48092387 0.31775043E-01 0.12900000E+05 0.26769172 16.10857913 1.48096679 0.31289250E-01 0.12950000E+05 0.26098827 16.16658381 1.48098247 0.30790889E-01 0.13000000E+05 0.25446266 16.22430794 1.48096544 0.30281115E-01 0.13050000E+05 0.24811013 16.28171898 1.48093028 0.29760926E-01 0.13100000E+05 0.24192593 16.33878521 1.48089921 0.29231205E-01 0.13150000E+05 0.23590527 16.39547586 1.48088981 0.28692832E-01 0.13200000E+05 0.23004340 16.45176113 1.48090552 0.28146780E-01 0.13250000E+05 0.22433560 16.50761220 1.48093278 0.27594129E-01 0.13300000E+05 0.21877715 16.56300116 1.48095356 0.27036041E-01 0.13350000E+05 0.21336342 16.61790099 1.48096002 0.26473689E-01 0.13400000E+05 0.20808981 16.67228562 1.48095476 0.25908155E-01 0.13450000E+05 0.20295183 16.72612990 1.48094414 0.25340406E-01 0.13500000E+05 0.19794506 16.77940979 1.48093436 0.24771340E-01 0.13550000E+05 0.19306518 16.83210246 1.48092786 0.24201844E-01 0.13600000E+05 0.18830801 16.88418646 1.48092130 0.23632790E-01 0.13650000E+05 0.18366950 16.93564185 1.48091453 0.23065003E-01 0.13700000E+05 0.17914572 16.98645037 1.48091617 0.22499276E-01 0.13750000E+05 0.17473290 17.03659550 1.48093264 0.21936414E-01 0.13800000E+05 0.17042743 17.08606252 1.48095832 0.21377257E-01 0.13850000E+05 0.16622581 17.13483845 1.48097863 0.20822639E-01 0.13900000E+05 0.16212471 17.18291202 1.48097803 0.20273319E-01 0.13950000E+05 0.15812094 17.23027351 1.48094890 0.19729929E-01 0.14000000E+05 0.15421143 17.27691467 1.48090431 0.19192974E-01 0.14050000E+05 0.15039325 17.32282852 1.48087562 0.18662878E-01 0.14100000E+05 0.14666361 17.36800929 1.48088644 0.18140025E-01 0.14150000E+05 0.14301983 17.41245229 1.48093301 0.17624796E-01 0.14200000E+05 0.13945934 17.45615385 1.48098770 0.17117596E-01 0.14250000E+05 0.13597973 17.49911126 1.48101461 0.16618832E-01 0.14300000E+05 0.13257866 17.54132276 1.48099084 0.16128858E-01 0.14350000E+05 0.12925394 17.58278749 1.48092843 0.15647944E-01 0.14400000E+05 0.12600347 17.62350546 1.48087081 0.15176285E-01 0.14450000E+05 0.12282524 17.66347756 1.48085751 0.14714039E-01 0.14500000E+05 0.11971737 17.70270548 1.48089625 0.14261333E-01 0.14550000E+05 0.11667805 17.74119164 1.48096188 0.13818270E-01 0.14600000E+05 0.11370557 17.77893919 1.48101111 0.13384943E-01 0.14650000E+05 0.11079830 17.81595185 1.48100938 0.12961447E-01 0.14700000E+05 0.10795467 17.85223395 1.48095928 0.12547879E-01 0.14750000E+05 0.10517322 17.88779031 1.48089923 0.12144312E-01 0.14800000E+05 0.10245253 17.92262620 1.48086881 0.11750783E-01 0.14850000E+05 0.09979126 17.95674739 1.48088275 0.11367287E-01 0.14900000E+05 0.09718812 17.99016005 1.48092841 0.10993778E-01 0.14950000E+05 0.09464189 18.02287076 1.48097370 0.10630165E-01 0.15000000E+05 0.09215139 18.05488654 1.48098795 0.10276343E-01 0.15050000E+05 0.08971553 18.08621477 1.48096739 0.99322116E-02 0.15100000E+05 0.08733321 18.11686323 1.48093437 0.95976791E-02 0.15150000E+05 0.08500341 18.14684002 1.48091091 0.92726372E-02 0.15200000E+05 0.08272516 18.17615360 1.48090529 0.89569583E-02 0.15250000E+05 0.08049749 18.20481267 1.48091543 0.86505046E-02 0.15300000E+05 0.07831951 18.23282623 1.48093038 0.83531300E-02 0.15350000E+05 0.07619033 18.26020348 1.48093889 0.80646707E-02 0.15400000E+05 0.07410910 18.28695386 1.48094259 0.77849470E-02 0.15450000E+05 0.07207499 18.31308702 1.48094946 0.75137842E-02 0.15500000E+05 0.07008722 18.33861280 1.48095609 0.72510214E-02 0.15550000E+05 0.06814499 18.36354124 1.48095159 0.69964934E-02 0.15600000E+05 0.06624757 18.38788255 1.48093327 0.67500158E-02 0.15650000E+05 0.06439420 18.41164712 1.48090786 0.65113958E-02 0.15700000E+05 0.06258418 18.43484546 1.48088936 0.62804559E-02 0.15750000E+05 0.06081680 18.45748821 1.48089636 0.60570325E-02 0.15800000E+05 0.05909136 18.47958611 1.48093393 0.58409533E-02 0.15850000E+05 0.05740717 18.50114993 1.48097892 0.56320291E-02 0.15900000E+05 0.05576358 18.52219050 1.48099736 0.54300710E-02 0.15950000E+05 0.05415991 18.54271864 1.48097335 0.52349092E-02 0.16000000E+05 0.05259550 18.56274518 1.48091736 0.50463852E-02 0.16050000E+05 0.05106969 18.58228090 1.48086243 0.48643267E-02 0.16100000E+05 0.04958185 18.60133653 1.48084956 0.46885398E-02 0.16150000E+05 0.04813131 18.61992275 1.48089493 0.45188276E-02 0.16200000E+05 0.04671744 18.63805012 1.48096989 0.43550134E-02 0.16250000E+05 0.04533960 18.65572910 1.48102279 0.41969394E-02 0.16300000E+05 0.04399714 18.67297000 1.48101717 0.40444452E-02 0.16350000E+05 0.04268942 18.68978299 1.48095214 0.38973542E-02 0.16400000E+05 0.04141582 18.70617806 1.48086652 0.37554806E-02 0.16450000E+05 0.04017569 18.72216503 1.48082056 0.36186508E-02 0.16500000E+05 0.03896840 18.73775354 1.48085014 0.34867093E-02 0.16550000E+05 0.03779332 18.75295301 1.48093575 0.33595042E-02 0.16600000E+05 0.03664982 18.76777269 1.48101973 0.32368724E-02 0.16650000E+05 0.03553726 18.78222162 1.48104676 0.31186463E-02 0.16700000E+05 0.03445502 18.79630863 1.48099545 0.30046737E-02 0.16750000E+05 0.03340248 18.81004235 1.48089625 0.28948211E-02 0.16800000E+05 0.03237901 18.82343121 1.48081832 0.27889527E-02 0.16850000E+05 0.03138400 18.83648341 1.48081705 0.26869169E-02 0.16900000E+05 0.03041684 18.84920698 1.48089176 0.25885606E-02 0.16950000E+05 0.02947690 18.86160971 1.48099203 0.24937550E-02 0.17000000E+05 0.02856360 18.87369924 1.48105257 0.24023986E-02 0.17050000E+05 0.02767632 18.88548298 1.48103068 0.23143905E-02 0.17100000E+05 0.02681448 18.89696817 1.48093830 0.22296099E-02 0.17150000E+05 0.02597748 18.90816189 1.48084060 0.21479236E-02 0.17200000E+05 0.02516474 18.91907105 1.48080535 0.20692134E-02 0.17250000E+05 0.02437569 18.92970238 1.48085333 0.19933854E-02 0.17300000E+05 0.02360975 18.94006249 1.48095156 0.19203514E-02 0.17350000E+05 0.02286636 18.95015781 1.48103591 0.18500082E-02 0.17400000E+05 0.02214498 18.95999466 1.48104800 0.17822430E-02 0.17450000E+05 0.02144504 18.96957921 1.48097806 0.17169611E-02 0.17500000E+05 0.02076601 18.97891752 1.48087714 0.16540976E-02 0.17550000E+05 0.02010736 18.98801554 1.48081523 0.15935950E-02 0.17600000E+05 0.01946856 18.99687907 1.48083055 0.15353704E-02 0.17650000E+05 0.01884910 19.00551380 1.48091174 0.14793138E-02 0.17700000E+05 0.01824847 19.01392532 1.48100522 0.14253196E-02 0.17750000E+05 0.01766617 19.02211910 1.48104591 0.13733150E-02 0.17800000E+05 0.01710171 19.03010048 1.48100557 0.13232542E-02 0.17850000E+05 0.01655462 19.03787469 1.48091625 0.12750877E-02 0.17900000E+05 0.01602441 19.04544681 1.48084040 0.12287451E-02 0.17950000E+05 0.01551062 19.05282183 1.48082583 0.11841455E-02 0.18000000E+05 0.01501280 19.06000459 1.48088157 0.11412175E-02 0.18050000E+05 0.01453051 19.06699984 1.48097040 0.10999030E-02 0.18100000E+05 0.01406329 19.07381217 1.48102937 0.10601445E-02 0.18150000E+05 0.01361074 19.08044607 1.48101827 0.10218744E-02 0.18200000E+05 0.01317243 19.08690589 1.48094988 0.98502132E-03 0.18250000E+05 0.01274794 19.09319588 1.48087250 0.94952553E-03 0.18300000E+05 0.01233688 19.09932016 1.48083545 0.91534592E-03 0.18350000E+05 0.01193886 19.10528275 1.48086389 0.88245279E-03 0.18400000E+05 0.01155349 19.11108756 1.48093889 0.85081225E-03 0.18450000E+05 0.01118039 19.11673837 1.48100582 0.82037429E-03 0.18500000E+05 0.01081922 19.12223884 1.48101896 0.79107310E-03 0.18550000E+05 0.01046960 19.12759255 1.48097468 0.76283982E-03 0.18600000E+05 0.01013119 19.13280293 1.48090461 0.73561976E-03 0.18650000E+05 0.00980365 19.13787335 1.48085356 0.70938086E-03 0.18700000E+05 0.00948666 19.14280707 1.48085745 0.68410688E-03 0.18750000E+05 0.00917988 19.14760724 1.48091438 0.65978135E-03 0.18800000E+05 0.00888301 19.15227692 1.48098120 0.63637618E-03 0.18850000E+05 0.00859575 19.15681906 1.48101185 0.61385161E-03 0.18900000E+05 0.00831778 19.16123651 1.48099062 0.59216311E-03 0.18950000E+05 0.00804884 19.16553204 1.48093306 0.57126785E-03 0.19000000E+05 0.00778862 19.16970831 1.48087576 0.55112859E-03 0.19050000E+05 0.00753687 19.17376790 1.48085998 0.53171544E-03 0.19100000E+05 0.00729332 19.17771329 1.48089772 0.51300471E-03 0.19150000E+05 0.00705770 19.18154689 1.48095841 0.49497415E-03 0.19200000E+05 0.00682977 19.18527101 1.48099993 0.47759912E-03 0.19250000E+05 0.00660928 19.18888788 1.48099904 0.46085490E-03 0.19300000E+05 0.00639599 19.19239961 1.48095713 0.44472272E-03 0.19350000E+05 0.00618968 19.19580823 1.48090026 0.42919084E-03 0.19400000E+05 0.00599012 19.19911570 1.48086995 0.41424661E-03 0.19450000E+05 0.00579709 19.20232387 1.48088840 0.39986756E-03 0.19500000E+05 0.00561039 19.20543453 1.48093807 0.38602163E-03 0.19550000E+05 0.00542980 19.20844942 1.48098461 0.37267612E-03 0.19600000E+05 0.00525514 19.21137017 1.48100128 0.35980529E-03 0.19650000E+05 0.00508621 19.21419837 1.48097715 0.34739024E-03 0.19700000E+05 0.00492282 19.21693553 1.48092630 0.33541509E-03 0.19750000E+05 0.00476480 19.21958313 1.48088634 0.32386654E-03 0.19800000E+05 0.00461196 19.22214258 1.48088605 0.31273618E-03 0.19850000E+05 0.00446415 19.22461529 1.48092075 0.30201948E-03 0.19900000E+05 0.00432118 19.22700265 1.48096687 0.29170965E-03 0.19950000E+05 0.00418292 19.22930604 1.48099783 0.28179280E-03 0.20000000E+05 0.00404920 19.23152683 1.48099254 0.27224968E-03 warning: ndused not equal to ndatus ************************************************************************ info from reading or writing asymptotic info ************************************************************************ # timesteps for which bk coefs available is: 400 # data used, ndused = 396 effective prop.time, spectral resolution (mev) = 19800.0000 0.4317532E+01 meaningful results in kin energy range (ev) 0.004318 1.709743 results will be obtained for nen95 energies,nen95 = 93 ************************************************************************ info from gtaife ************************************************************************ ************************************************************************ info from probaf ************************************************************************ # of data skipped in between data in next printout = 0 idat ekin(ev) preact phase 1 0.1511136 -0.006056 1.70872 2 0.1554312 -0.020623 1.16059 3 0.1597487 -0.021691 0.63459 4 0.1640662 -0.011087 0.12060 5 0.1683837 0.003548 -0.39021 6 0.1727013 0.013345 -0.90077 7 0.1770188 0.013317 -1.40555 8 0.1813363 0.004970 -1.89408 9 0.1856539 -0.005162 -2.35943 10 0.1899714 -0.010078 -2.80383 11 0.1942889 -0.007001 3.04645 12 0.1986065 0.000945 2.61493 13 0.2029240 0.007274 2.18158 14 0.2072415 0.007151 1.75335 15 0.2115591 0.001189 1.34117 16 0.2158766 -0.005084 0.94882 17 0.2201941 -0.006003 0.56926 18 0.2245117 -0.000960 0.19119 19 0.2288292 0.004864 -0.19049 20 0.2331467 0.005490 -0.56892 21 0.2374643 0.000343 -0.93255 22 0.2417818 -0.004889 -1.27865 23 0.2460993 -0.004348 -1.61649 24 0.2504169 0.001236 -1.95733 25 0.2547344 0.005149 -2.30164 26 0.2590519 0.002654 -2.63782 27 0.2633695 -0.003017 -2.95689 28 0.2676870 -0.004548 3.01895 29 0.2720045 0.000007 2.71018 30 0.2763221 0.004475 2.39544 31 0.2806396 0.002769 2.08557 32 0.2849571 -0.002662 1.79220 33 0.2892746 -0.004120 1.51115 34 0.2935922 0.000389 1.22805 35 0.2979097 0.004162 0.93791 36 0.3022272 0.001604 0.65322 37 0.3065448 -0.003360 0.38570 38 0.3108623 -0.003158 0.12836 39 0.3151798 0.001782 -0.13450 40 0.3194974 0.003655 -0.40400 41 0.3238149 -0.000420 -0.66375 42 0.3281324 -0.003790 -0.90581 43 0.3324500 -0.001023 -1.14371 44 0.3367675 0.003212 -1.39176 45 0.3410850 0.001885 -1.64169 46 0.3454026 -0.002650 -1.87506 47 0.3497201 -0.002679 -2.09460 48 0.3540376 0.001703 -2.32017 49 0.3583552 0.002820 -2.55627 50 0.3626727 -0.001199 -2.78260 51 0.3669902 -0.003208 -2.98920 52 0.3713078 0.000248 3.08876 53 0.3756253 0.002844 2.86903 54 0.3799428 -0.000040 2.65045 55 0.3842604 -0.003014 2.45355 56 0.3885779 -0.000674 2.26568 57 0.3928954 0.002502 2.06275 58 0.3972129 0.000634 1.85314 59 0.4015305 -0.002605 1.66487 60 0.4058480 -0.001104 1.49228 61 0.4101655 0.002122 1.30543 62 0.4144831 0.000900 1.10533 63 0.4188006 -0.002262 0.92567 64 0.4231181 -0.001270 0.76742 65 0.4274357 0.001714 0.59559 66 0.4317532 0.000781 0.40487 67 0.4360707 -0.002081 0.23461 68 0.4403883 -0.001218 0.09081 69 0.4447058 0.001443 -0.06751 70 0.4490233 0.000568 -0.25003 71 0.4533409 -0.001869 -0.40979 72 0.4576584 -0.000933 -0.53817 73 0.4619759 0.001290 -0.68451 74 0.4662935 0.000320 -0.86000 75 0.4706110 -0.001604 -1.00685 76 0.4749285 -0.000537 -1.11804 77 0.4792461 0.001136 -1.25482 78 0.4835636 0.000050 -1.42503 79 0.4878811 -0.001325 -1.55545 80 0.4921987 -0.000244 -1.64764 81 0.4965162 0.000828 -1.77877 82 0.5008337 -0.000215 -1.94471 83 0.5051512 -0.001016 -2.05287 84 0.5094688 -0.000049 -2.12512 85 0.5137863 0.000594 -2.25796 86 0.5181038 -0.000122 -2.42007 87 0.5224214 -0.000454 -2.49896 88 0.5267389 0.000325 -2.55426 89 0.5310564 0.000912 -2.70103 90 0.5353740 0.000688 -2.85413 91 0.5396915 0.000568 -2.89416 92 0.5440090 0.001297 -2.94055 93 0.5483266 0.002182 -3.11222 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45366503D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9928458E+00 0.6949792E-02 0.1401094E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1562011E-02 0 13 2 -2 0.1913028E-04 0 17 2 -1 0.3586912E-03 0 22 2 0 0.8572933E-03 0 26 2 1 0.1458363E-01 0 30 2 2 0.8611181E-02 0 7 4 -4 0.2618589E-06 0 10 4 -3 0.2142094E-06 0 14 4 -2 0.2091476E-04 0 18 4 -1 0.3843359E-04 0 23 4 0 0.5169102E-02 0 27 4 1 0.2700775E-01 0 31 4 2 0.8712918E+00 0 34 4 3 0.5971230E-01 0 37 4 4 0.3516292E-02 0 3 6 -6 0.1097430E-09 0 5 6 -5 0.3861510E-08 0 8 6 -4 0.1815204E-06 0 11 6 -3 0.5288333E-08 0 15 6 -2 0.1131862E-06 0 19 6 -1 0.2233969E-06 0 24 6 0 0.2298497E-06 0 28 6 1 0.1504267E-05 0 32 6 2 0.8870839E-04 0 35 6 3 0.2815791E-05 0 38 6 4 0.2105333E-05 0 40 6 5 0.1421055E-06 0 42 6 6 0.7875459E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2291078E-15 1 0.4712526E-03 2 0.7454378E-03 3 0.3097967E-03 4 0.3414503E-04 5 0.1323042E-05 6 0.4372795E-07 7 0.1186626E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.8908737E-16 1 0.3111943E-06 2 0.7985963E-05 3 0.9067754E-05 4 0.1419374E-05 5 0.1645625E-06 6 0.1801345E-06 7 0.1293969E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2256273E-07 1 0.6158948E-04 2 0.2157418E-03 3 0.7100474E-04 4 0.9371987E-05 5 0.7300454E-06 6 0.2304487E-06 7 0.1685184E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4771618E-15 1 0.5487479E-03 2 0.1800790E-03 3 0.1186740E-03 4 0.9585484E-05 5 0.5022530E-07 6 0.1545420E-06 7 0.2135385E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.6555224E-17 1 0.8176977E-02 2 0.5238517E-02 3 0.1109074E-02 4 0.5847579E-04 5 0.5253489E-06 6 0.6502168E-07 7 0.2391255E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2336317E-02 1 0.5044734E-03 2 0.2995150E-02 3 0.2530813E-02 4 0.2408171E-03 5 0.3573019E-05 6 0.3660911E-07 7 0.2186854E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.7434921E-08 1 0.3556017E-07 2 0.5521894E-07 3 0.1375390E-07 4 0.9496389E-07 5 0.5492712E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5631340E-18 1 0.5476657E-08 2 0.7062381E-07 3 0.1243658E-06 4 0.8015337E-08 5 0.5727788E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6887154E-16 1 0.5855478E-05 2 0.1269060E-04 3 0.6969877E-06 4 0.1580550E-05 5 0.9114718E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.6200528E-07 1 0.2000430E-04 2 0.1452637E-04 3 0.3458130E-05 4 0.3635852E-06 5 0.1919448E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3428846E-16 1 0.3891762E-02 2 0.1226100E-02 3 0.4660353E-04 4 0.4487195E-05 5 0.1499046E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1472416E-16 1 0.2100873E-01 2 0.5817187E-02 3 0.1796489E-03 4 0.2126116E-05 5 0.6454348E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.4043214E+00 1 0.4164853E+00 2 0.4951406E-01 3 0.9560929E-03 4 0.1470224E-04 5 0.1985025E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1018041E-16 1 0.3604107E-01 2 0.2214313E-01 3 0.1513079E-02 4 0.1488961E-04 5 0.1267013E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5851870E-16 1 0.6932958E-03 2 0.2402191E-02 3 0.4059730E-03 4 0.1457377E-04 5 0.2591103E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.4641552E-16 1 0.4138267E-10 2 0.6836032E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.5461463E-17 1 0.6874725E-09 2 0.3174038E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2654451E-07 1 0.1063293E-06 2 0.4864661E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3450251E-17 1 0.4067653E-08 2 0.1220680E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.5003733E-17 1 0.9756441E-07 2 0.1562183E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2568200E-08 1 0.1792476E-06 2 0.4158109E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.6865886E-17 1 0.8763039E-07 2 0.1422193E-06 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1696605E-16 1 0.1029260E-05 2 0.4750069E-06 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.4814749E-04 1 0.3924125E-04 2 0.1319648E-05 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2284581E-16 1 0.2068433E-05 2 0.7473576E-06 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3105573E-17 1 0.2023215E-05 2 0.8211765E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2664384E-08 1 0.1079198E-06 2 0.3152123E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.2562182E-16 1 0.7737358E-06 2 0.1381012E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9928458 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.140109 average diffraction energy (ev) = 0.006950 the reaction probability = 0.7154204D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44795074D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1003342E+01 0.1078378E-01 0.1372664E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3466461E-02 0 13 2 -2 0.1284104E-03 0 17 2 -1 0.1584946E-02 0 22 2 0 0.3561573E-02 0 26 2 1 0.2999667E-01 0 30 2 2 0.1668043E-01 0 7 4 -4 0.3266654E-06 0 10 4 -3 0.1296520E-05 0 14 4 -2 0.5749599E-04 0 18 4 -1 0.2042210E-03 0 23 4 0 0.1082963E-01 0 27 4 1 0.5905881E-01 0 31 4 2 0.7424283E+00 0 34 4 3 0.1219762E+00 0 37 4 4 0.1242032E-01 0 3 6 -6 0.1332589E-08 0 5 6 -5 0.5412905E-08 0 8 6 -4 0.4479031E-07 0 11 6 -3 0.8914612E-08 0 15 6 -2 0.6092711E-06 0 19 6 -1 0.7464406E-06 0 24 6 0 0.1281652E-04 0 28 6 1 0.2675743E-04 0 32 6 2 0.7472183E-03 0 35 6 3 0.1562695E-03 0 38 6 4 0.8927493E-06 0 40 6 5 0.6992583E-06 0 42 6 6 0.1200274E-05 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.3741798E-14 1 0.1460130E-02 2 0.1300834E-02 3 0.5659181E-03 4 0.1317766E-03 5 0.7610188E-05 6 0.1390878E-06 7 0.5260024E-07 8 0.2649691E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.3265385E-14 1 0.1173811E-05 2 0.5311015E-04 3 0.6312683E-04 4 0.1040398E-04 5 0.4192206E-06 6 0.8443247E-07 7 0.9194342E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1313086E-06 1 0.2353338E-03 2 0.1004629E-02 3 0.3083153E-03 4 0.3534125E-04 5 0.9574194E-06 6 0.2080700E-06 7 0.2900081E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1231617E-13 1 0.1479066E-02 2 0.1255245E-02 3 0.7108207E-03 4 0.1128507E-03 5 0.3345102E-05 6 0.9326710E-07 7 0.1514847E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3685087E-16 1 0.1387921E-01 2 0.1247184E-01 3 0.3343977E-02 4 0.2941633E-03 5 0.7415622E-05 6 0.5981745E-07 7 0.1246981E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.6296334E-02 1 0.5235154E-02 2 0.8572312E-03 3 0.3214942E-02 4 0.1034833E-02 5 0.4167572E-04 6 0.2472363E-06 7 0.1469046E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1459194E-07 1 0.7318338E-07 2 0.5190458E-07 3 0.3690833E-07 4 0.8760266E-07 5 0.2664425E-07 6 0.3583022E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.7532688E-16 1 0.1363624E-06 2 0.2952967E-06 3 0.7634580E-06 4 0.6026863E-07 5 0.3027062E-07 6 0.1086394E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1978390E-15 1 0.1472933E-04 2 0.3869725E-04 3 0.2288653E-05 4 0.1700257E-05 5 0.6810419E-07 6 0.1239644E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1252552E-06 1 0.5777604E-04 2 0.1158173E-03 3 0.2914029E-04 4 0.1241819E-05 5 0.9192116E-07 6 0.2836255E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1649769E-14 1 0.7182131E-02 2 0.3392766E-02 3 0.2507714E-03 4 0.3796962E-05 5 0.9977388E-07 6 0.6390356E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.8390348E-16 1 0.4289166E-01 2 0.1556298E-01 3 0.6025031E-03 4 0.1348606E-05 5 0.3090968E-06 6 0.1322171E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2625639E+00 1 0.4058096E+00 2 0.7201503E-01 3 0.1950132E-02 4 0.8846712E-04 5 0.9875748E-06 6 0.1696664E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5154295E-16 1 0.5006801E-01 2 0.6325854E-01 3 0.8461549E-02 4 0.1870739E-03 5 0.1023971E-05 6 0.7075209E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.9788785E-15 1 0.2521513E-03 2 0.8234058E-02 3 0.3722307E-02 4 0.2108562E-03 5 0.9012772E-06 6 0.4491614E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.8155519E-16 1 0.2218713E-10 2 0.1362894E-09 3 0.1139672E-08 4 0.3444063E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.8315366E-18 1 0.3481208E-09 2 0.2011273E-08 3 0.3003937E-08 4 0.4957432E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1481724E-08 1 0.6273042E-08 2 0.2620071E-07 3 0.1059736E-07 4 0.2374768E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5664172E-18 1 0.2621070E-09 2 0.2841579E-08 3 0.5386164E-08 4 0.4247620E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1722700E-16 1 0.5240201E-06 2 0.5839594E-07 3 0.2552695E-07 4 0.1328093E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2251972E-08 1 0.2275081E-06 2 0.3686825E-06 3 0.1412761E-06 4 0.6721933E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2054060E-16 1 0.8830793E-05 2 0.3855258E-05 3 0.1159650E-06 4 0.1449923E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1924758E-17 1 0.2128218E-04 2 0.4483705E-05 3 0.9621543E-06 4 0.2938686E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3296251E-03 1 0.3752050E-03 2 0.4123539E-04 3 0.1145943E-05 4 0.6862109E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1036280E-16 1 0.1175187E-03 2 0.3744629E-04 3 0.1292697E-05 4 0.1180488E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2311325E-16 1 0.2645264E-06 2 0.5312991E-06 3 0.7290108E-07 4 0.2402274E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1807532E-07 1 0.3453819E-06 2 0.1938606E-06 3 0.1344797E-06 4 0.7460748E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.6281941E-17 1 0.6318200E-06 2 0.4880961E-06 3 0.6953232E-07 4 0.1082601E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0033423 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.137266 average diffraction energy (ev) = 0.010784 the reaction probability = -0.3342344D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44223646D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9981676E+00 0.1607551E-01 0.1338859E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6342664E-02 0 13 2 -2 0.5778285E-03 0 17 2 -1 0.4955671E-02 0 22 2 0 0.9041682E-02 0 26 2 1 0.4469875E-01 0 30 2 2 0.2747235E-01 0 7 4 -4 0.5741392E-06 0 10 4 -3 0.9420164E-05 0 14 4 -2 0.2362648E-03 0 18 4 -1 0.1067004E-02 0 23 4 0 0.2158812E-01 0 27 4 1 0.1025429E+00 0 31 4 2 0.5452588E+00 0 34 4 3 0.1874378E+00 0 37 4 4 0.4253385E-01 0 3 6 -6 0.3378555E-08 0 5 6 -5 0.6444429E-08 0 8 6 -4 0.3386435E-07 0 11 6 -3 0.7945691E-07 0 15 6 -2 0.7853410E-06 0 19 6 -1 0.4159287E-05 0 24 6 0 0.1033029E-03 0 28 6 1 0.3271662E-03 0 32 6 2 0.2834503E-02 0 35 6 3 0.1068823E-02 0 38 6 4 0.6349958E-04 0 40 6 5 0.5845300E-06 0 42 6 6 0.9802643E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.4798367E-14 1 0.3868275E-02 2 0.1686805E-02 3 0.4765846E-03 4 0.2699810E-03 5 0.3955343E-04 6 0.1403856E-05 7 0.5653660E-07 8 0.4319888E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.4283297E-13 1 0.1005133E-04 2 0.2432265E-03 3 0.2601009E-03 4 0.6066959E-04 5 0.3593192E-05 6 0.1091652E-06 7 0.7275348E-07 8 0.5076597E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2627683E-06 1 0.7706887E-03 2 0.3253946E-02 3 0.8197226E-03 4 0.1068124E-03 5 0.3895115E-05 6 0.2823008E-06 7 0.5504403E-07 8 0.5526169E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1670647E-12 1 0.2950945E-02 2 0.3725324E-02 3 0.1899269E-02 4 0.4394238E-03 5 0.2626157E-04 6 0.3694813E-06 7 0.8371093E-07 8 0.4209279E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5257183E-15 1 0.1656567E-01 2 0.1998449E-01 3 0.7307384E-02 4 0.8045964E-03 5 0.3592709E-04 6 0.6529300E-06 7 0.1809592E-07 8 0.2388724E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.7834564E-02 1 0.1468705E-01 2 0.2319465E-02 3 0.1121745E-02 4 0.1348492E-02 5 0.1586640E-03 6 0.2352040E-05 7 0.1724012E-07 8 0.4910268E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.4667838E-07 1 0.1224691E-06 2 0.9501026E-07 3 0.7995336E-07 4 0.1037606E-06 5 0.3306783E-07 6 0.8782025E-07 7 0.5379405E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1121336E-14 1 0.8106588E-06 2 0.3326520E-05 3 0.4754942E-05 4 0.4666789E-06 5 0.4227143E-07 6 0.1764379E-07 7 0.1449026E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8525691E-14 1 0.3893081E-04 2 0.1658596E-03 3 0.2748260E-04 4 0.3903910E-05 5 0.6837505E-07 6 0.1358605E-07 7 0.5946606E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3175749E-06 1 0.1853075E-03 2 0.6827276E-03 3 0.1879479E-03 4 0.1049531E-04 5 0.1936747E-06 6 0.1211397E-07 7 0.2167948E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5937322E-13 1 0.1259282E-01 2 0.8083030E-02 3 0.8948139E-03 4 0.1673256E-04 5 0.6392886E-06 6 0.8218655E-07 7 0.2465886E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.4837097E-15 1 0.7121148E-01 2 0.2993816E-01 3 0.1389216E-02 4 0.2824579E-05 5 0.1188391E-05 6 0.5218631E-07 7 0.9888066E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1623655E+00 1 0.3151351E+00 2 0.6431104E-01 3 0.3094208E-02 4 0.3430808E-03 5 0.9477165E-05 6 0.3151647E-06 7 0.2230254E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.6853555E-15 1 0.4689102E-01 2 0.1125898E+00 3 0.2682389E-01 4 0.1125036E-02 5 0.7922844E-05 6 0.5406235E-07 7 0.2775535E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1881286E-13 1 0.3949222E-03 2 0.1881094E-01 3 0.2057949E-01 4 0.2702678E-02 5 0.4563976E-04 6 0.1748657E-06 7 0.6796352E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1889344E-15 1 0.2502186E-09 2 0.9170685E-09 3 0.1223406E-08 4 0.9026421E-09 5 0.8521957E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1620425E-17 1 0.6218742E-09 2 0.2674637E-08 3 0.2087903E-08 4 0.9799358E-09 5 0.8007903E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1401804E-07 1 0.2402611E-08 2 0.5067017E-08 3 0.8708401E-08 4 0.3034077E-08 5 0.6341988E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.6210545E-17 1 0.4253306E-07 2 0.2120774E-07 3 0.5798982E-08 4 0.9447687E-08 5 0.4694350E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1757220E-16 1 0.3045594E-06 2 0.3439158E-06 3 0.7654647E-07 4 0.5874419E-07 5 0.1575189E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.3599398E-08 1 0.2121300E-06 2 0.2878635E-05 3 0.9073583E-06 4 0.1562396E-06 5 0.1324199E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2389265E-15 1 0.5566581E-04 2 0.4372780E-04 3 0.3584585E-05 4 0.3178484E-06 5 0.6819071E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1108529E-16 1 0.1878339E-03 2 0.1326432E-03 3 0.6363405E-05 4 0.3230922E-06 5 0.2556091E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1176988E-02 1 0.1415906E-02 2 0.2377162E-03 3 0.3828441E-05 4 0.5568594E-07 5 0.9280804E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.3299755E-17 1 0.7849163E-03 2 0.2632976E-03 3 0.2022176E-04 4 0.3744708E-06 5 0.1235027E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2627215E-15 1 0.3571275E-04 2 0.2422498E-04 3 0.3266063E-05 4 0.2846568E-06 5 0.1112567E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1982198E-07 1 0.7915381E-07 2 0.2706436E-06 3 0.1592395E-06 4 0.5021959E-07 5 0.5451465E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.5908830E-16 1 0.2565498E-06 2 0.2154793E-06 3 0.1717756E-06 4 0.3293908E-06 5 0.7068943E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9981676 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.133886 average diffraction energy (ev) = 0.016076 the reaction probability = 0.1832418D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43652217D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9991239E+00 0.2248734E-01 0.1314056E+00 1 0.2297709E-09 0.8239227E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1127471E-01 0 13 2 -2 0.1666329E-02 0 17 2 -1 0.1118986E-01 0 22 2 0 0.1493311E-01 0 26 2 1 0.5444433E-01 0 30 2 2 0.3624243E-01 0 7 4 -4 0.2001775E-05 0 10 4 -3 0.6399843E-04 0 14 4 -2 0.1010191E-02 0 18 4 -1 0.4262880E-02 0 23 4 0 0.3897236E-01 0 27 4 1 0.1330266E+00 0 31 4 2 0.3637608E+00 0 34 4 3 0.2173356E+00 0 37 4 4 0.9750913E-01 0 3 6 -6 0.1066617E-07 0 5 6 -5 0.1785513E-07 0 8 6 -4 0.1107005E-06 0 11 6 -3 0.4505201E-06 0 15 6 -2 0.6472382E-05 0 19 6 -1 0.4627318E-04 0 24 6 0 0.6577780E-03 0 28 6 1 0.1731812E-02 0 32 6 2 0.7031273E-02 0 35 6 3 0.3507485E-02 0 38 6 4 0.4375887E-03 0 40 6 5 0.7987135E-05 0 42 6 6 0.1723867E-05 0 1 8 -8 0.9325055E-12 0 2 8 -7 0.7353313E-11 0 4 8 -6 0.5133102E-10 0 6 8 -5 0.3017903E-10 0 9 8 -4 0.1290991E-08 0 12 8 -3 0.4789217E-10 0 16 8 -2 0.2940762E-09 0 20 8 -1 0.3799777E-08 0 25 8 0 0.1451826E-07 0 29 8 1 0.8646630E-07 0 33 8 2 0.2905717E-06 0 36 8 3 0.3407488E-07 0 39 8 4 0.6910517E-07 0 41 8 5 0.6026558E-08 0 43 8 6 0.1750006E-07 0 44 8 7 0.1907872E-08 0 45 8 8 0.2537656E-08 1 21 0 0 0.2297709E-09 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.4331874E-13 1 0.8313464E-02 2 0.2245320E-02 3 0.3088679E-03 4 0.2899027E-03 5 0.1093515E-03 6 0.7668497E-05 7 0.1067737E-06 8 0.3038939E-07 9 0.3713448E-09 v, j, mj = 0 2 -2 0 0.3344300E-12 1 0.6258849E-04 2 0.8010032E-03 3 0.5780006E-03 4 0.2026385E-03 5 0.2166950E-04 6 0.3848328E-06 7 0.3342796E-07 8 0.1061563E-07 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1116544E-05 1 0.2111279E-02 2 0.7463362E-02 3 0.1383663E-02 4 0.2187113E-03 5 0.1139285E-04 6 0.3000337E-06 7 0.3112312E-07 8 0.7702019E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1143883E-11 1 0.4275105E-02 2 0.6719153E-02 3 0.3018996E-02 4 0.8285071E-03 5 0.8704460E-04 6 0.4170138E-05 7 0.1238695E-06 8 0.8803112E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.7507307E-14 1 0.1826318E-01 2 0.2273722E-01 3 0.1183838E-01 4 0.1524702E-02 5 0.7828534E-04 6 0.2517264E-05 7 0.3448011E-07 8 0.1013362E-07 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.7089471E-02 1 0.2356461E-01 2 0.4156538E-02 3 0.8615342E-03 4 0.3861766E-03 5 0.1754147E-03 6 0.8566950E-05 7 0.1102112E-06 8 0.1256378E-07 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1002832E-07 1 0.1515073E-06 2 0.8238020E-06 3 0.6951915E-06 4 0.2389997E-06 5 0.2482911E-07 6 0.4475789E-07 7 0.1265932E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.9657957E-14 1 0.3332951E-05 2 0.2631947E-04 3 0.3171336E-04 4 0.2565208E-05 5 0.3788843E-07 6 0.2180244E-07 7 0.7749190E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1434395E-12 1 0.9875936E-04 2 0.6972390E-03 3 0.1927232E-03 4 0.2075402E-04 5 0.6709239E-06 6 0.3032608E-07 7 0.1459831E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.7070895E-06 1 0.5962865E-03 2 0.2870645E-02 3 0.7452182E-03 4 0.4852987E-04 5 0.1426917E-05 6 0.4754440E-07 7 0.1899116E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.8240773E-12 1 0.2131874E-01 2 0.1556921E-01 3 0.2000194E-02 4 0.8079915E-04 5 0.3308267E-05 6 0.8838054E-07 7 0.1541073E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.9854141E-15 1 0.9086851E-01 2 0.4021403E-01 3 0.1929993E-02 4 0.1004076E-04 5 0.3935237E-05 6 0.6014223E-07 7 0.1666711E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1030270E+00 1 0.2185983E+00 2 0.3423724E-01 3 0.6788396E-02 4 0.1064726E-02 5 0.4425182E-04 6 0.7864754E-06 7 0.3259399E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4951363E-14 1 0.3611743E-01 2 0.1346731E+00 3 0.4326043E-01 4 0.3245552E-02 5 0.3883027E-04 6 0.2043359E-06 7 0.2527943E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.2118397E-12 1 0.5877733E-03 2 0.2516133E-01 3 0.5492218E-01 4 0.1607072E-01 5 0.7623982E-03 6 0.4708193E-05 7 0.1867401E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1390158E-15 1 0.8716506E-09 2 0.1356826E-08 3 0.1694833E-08 4 0.3896331E-08 5 0.2826197E-08 6 0.2033708E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1569193E-15 1 0.2499697E-08 2 0.8483735E-08 3 0.2678122E-08 4 0.2798663E-08 5 0.1329124E-08 6 0.6578856E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.5282628E-07 1 0.3597301E-08 2 0.3072603E-07 3 0.1288131E-07 4 0.8137042E-08 5 0.2511423E-08 6 0.2108915E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7823018E-16 1 0.1135329E-06 2 0.1903035E-06 3 0.8978027E-07 4 0.2638003E-07 5 0.3048862E-07 6 0.3471140E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1090679E-14 1 0.8030818E-06 2 0.4447638E-05 3 0.1038004E-05 4 0.1745242E-06 5 0.8953228E-08 6 0.1810981E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.3222444E-07 1 0.4973211E-05 2 0.3294233E-04 3 0.7847493E-05 4 0.3309150E-06 5 0.1468372E-06 6 0.1680067E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1146888E-13 1 0.3273324E-03 2 0.2948933E-03 3 0.3392353E-04 4 0.1485786E-05 5 0.1428673E-06 6 0.1267547E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1699875E-15 1 0.9820427E-03 2 0.7080340E-03 3 0.4115952E-04 4 0.5488732E-06 5 0.2627325E-07 6 0.1141727E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3212047E-02 1 0.3175547E-02 2 0.6295289E-03 3 0.1321211E-04 4 0.8743791E-06 5 0.6333826E-07 6 0.1995389E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1113561E-15 1 0.2326994E-02 2 0.1052268E-02 3 0.1228722E-03 4 0.5259665E-05 5 0.9146350E-07 6 0.1121772E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3850103E-14 1 0.2486849E-03 2 0.1552363E-03 3 0.3127751E-04 4 0.2173633E-05 5 0.2161638E-06 6 0.2471731E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1107844E-06 1 0.1548301E-05 2 0.5219145E-05 3 0.9448640E-06 4 0.1260870E-06 5 0.3759484E-07 6 0.3587366E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3397502E-14 1 0.1891183E-06 2 0.3468534E-06 3 0.1709057E-06 4 0.8095351E-06 5 0.2072408E-06 6 0.2135939E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.3707469E-16 1 0.8686321E-12 2 0.6383630E-13 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.1610029E-11 1 0.5673269E-11 2 0.7001524E-13 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.2954076E-15 1 0.5052535E-10 2 0.8053794E-12 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.2741782E-17 1 0.2983931E-10 2 0.3397147E-12 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.4726917E-09 1 0.8020229E-09 2 0.1627673E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1179578E-17 1 0.4138804E-10 2 0.6504133E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.4198889E-18 1 0.5276405E-10 2 0.2413121E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.4264474E-09 1 0.1941270E-08 2 0.1432060E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.8072155E-17 1 0.1277497E-07 2 0.1743288E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1704747E-16 1 0.8081149E-07 2 0.5654808E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.1725454E-06 1 0.1139764E-06 2 0.4049862E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.8905169E-17 1 0.3385943E-07 2 0.2154539E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1043728E-16 1 0.6770611E-07 2 0.1399060E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.9284451E-09 1 0.4782763E-08 2 0.3153496E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.4633819E-17 1 0.1632642E-07 2 0.1173643E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.3564585E-17 1 0.1541921E-08 2 0.3659509E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1597831E-08 1 0.6638324E-09 2 0.2759919E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.1812325E-16 1 0.2297709E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9991239 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.131406 average diffraction energy (ev) = 0.022487 the reaction probability = 0.8761421D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43080789D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001845E+01 0.2947435E-01 0.1304196E+00 1 0.8382876E-07 0.1573277E-01 0.1894816E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1858235E-01 0 13 2 -2 0.3287860E-02 0 17 2 -1 0.1887056E-01 0 22 2 0 0.1696296E-01 0 26 2 1 0.6138268E-01 0 30 2 2 0.4188106E-01 0 7 4 -4 0.1577105E-04 0 10 4 -3 0.3214101E-03 0 14 4 -2 0.3416075E-02 0 18 4 -1 0.1221995E-01 0 23 4 0 0.5992045E-01 0 27 4 1 0.1281458E+00 0 31 4 2 0.2384176E+00 0 34 4 3 0.2110461E+00 0 37 4 4 0.1581632E+00 0 3 6 -6 0.1450481E-07 0 5 6 -5 0.3981638E-07 0 8 6 -4 0.4856895E-06 0 11 6 -3 0.4479730E-05 0 15 6 -2 0.6315303E-04 0 19 6 -1 0.3433815E-03 0 24 6 0 0.2578825E-02 0 28 6 1 0.4760269E-02 0 32 6 2 0.1315882E-01 0 35 6 3 0.7003049E-02 0 38 6 4 0.1229072E-02 0 40 6 5 0.6175559E-04 0 42 6 6 0.3489457E-05 0 1 8 -8 0.8489932E-10 0 2 8 -7 0.2375761E-09 0 4 8 -6 0.3846312E-09 0 6 8 -5 0.2828640E-08 0 9 8 -4 0.3626073E-08 0 12 8 -3 0.1021381E-07 0 16 8 -2 0.2810302E-07 0 20 8 -1 0.5655791E-07 0 25 8 0 0.3966457E-06 0 29 8 1 0.3220852E-06 0 33 8 2 0.1128407E-05 0 36 8 3 0.1123592E-05 0 39 8 4 0.6949018E-06 0 41 8 5 0.5942619E-07 0 43 8 6 0.1179816E-06 0 44 8 7 0.2714124E-07 0 45 8 8 0.4894565E-07 1 21 0 0 0.4713125E-07 1 13 2 -2 0.9576499E-09 1 17 2 -1 0.6784814E-09 1 22 2 0 0.1684182E-08 1 26 2 1 0.1518200E-07 1 30 2 2 0.1819519E-07 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1087737E-11 1 0.1215390E-01 2 0.4838011E-02 3 0.1251970E-02 4 0.1869423E-03 5 0.1256486E-03 6 0.2512073E-04 7 0.7119022E-06 8 0.4308968E-07 9 0.1358141E-08 v, j, mj = 0 2 -2 0 0.1632130E-11 1 0.2578737E-03 2 0.1946055E-02 3 0.6546507E-03 4 0.3620076E-03 5 0.6367965E-04 6 0.3539203E-05 7 0.4274438E-07 8 0.9616239E-08 9 0.1505752E-08 v, j, mj = 0 2 -1 0 0.3635003E-05 1 0.4673091E-02 2 0.1200377E-01 3 0.1869485E-02 4 0.3020104E-03 5 0.1810170E-04 6 0.4183957E-06 7 0.3213858E-07 8 0.5787104E-08 9 0.3437249E-08 v, j, mj = 0 2 0 0 0.4445527E-11 1 0.4983489E-02 2 0.7095493E-02 3 0.3810903E-02 4 0.9138038E-03 5 0.1452565E-03 6 0.1353516E-04 7 0.4538304E-06 8 0.2279937E-07 9 0.8967053E-09 v, j, mj = 0 2 1 0 0.5311314E-13 1 0.2035407E-01 2 0.2171445E-01 3 0.1700148E-01 4 0.2218147E-02 5 0.9215217E-04 6 0.2308420E-05 7 0.5567007E-07 8 0.1630695E-07 9 0.1203095E-08 v, j, mj = 0 2 2 0 0.4526091E-02 1 0.2964668E-01 2 0.3368594E-02 3 0.3089943E-02 4 0.7366655E-03 5 0.4480034E-03 6 0.6382425E-04 7 0.1194039E-05 8 0.6400975E-07 9 0.1113297E-08 v, j, mj = 0 4 -4 0 0.6167939E-06 1 0.5728531E-06 2 0.4919052E-05 3 0.7027765E-05 4 0.2354882E-05 5 0.2156092E-06 6 0.4113103E-07 7 0.1939456E-07 8 0.3566979E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4543847E-13 1 0.1245968E-04 2 0.1468801E-03 3 0.1524942E-03 4 0.9401743E-05 5 0.1365014E-06 6 0.2641879E-07 7 0.6747793E-08 8 0.4656821E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1441498E-11 1 0.2549553E-03 2 0.2452090E-02 3 0.6429536E-03 4 0.6220658E-04 5 0.3776560E-05 6 0.7177718E-07 7 0.1893106E-07 8 0.2955862E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1309508E-05 1 0.1787023E-02 2 0.8662421E-02 3 0.1652961E-02 4 0.1119430E-03 5 0.4135988E-05 6 0.1379793E-06 7 0.1005268E-07 8 0.7648158E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6148769E-11 1 0.3407516E-01 2 0.2306640E-01 3 0.2615428E-02 4 0.1562620E-03 5 0.6867445E-05 6 0.3099925E-06 7 0.1556122E-07 8 0.5531010E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.7693891E-14 1 0.8841888E-01 2 0.3842642E-01 3 0.1277026E-02 4 0.1735916E-04 5 0.5881365E-05 6 0.2337370E-06 7 0.2935164E-07 8 0.4149215E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.6147364E-01 1 0.1419343E+00 2 0.1496726E-01 3 0.1700633E-01 4 0.2875099E-02 5 0.1576364E-03 6 0.3231154E-05 7 0.4618789E-07 8 0.4158900E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1694294E-13 1 0.2457774E-01 2 0.1421232E+00 3 0.4023787E-01 4 0.3989143E-02 5 0.1172705E-03 6 0.8675582E-06 7 0.1987182E-07 8 0.2300681E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1481913E-11 1 0.5989686E-03 2 0.2900372E-01 3 0.7956009E-01 4 0.4400145E-01 5 0.4912133E-02 6 0.8666490E-04 7 0.2105335E-06 8 0.2603550E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.4204115E-16 1 0.1629169E-08 2 0.2644026E-08 3 0.3162098E-08 4 0.4414257E-08 5 0.1412578E-08 6 0.1242682E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.7995526E-15 1 0.1479074E-07 2 0.6017221E-08 3 0.6623720E-08 4 0.7592360E-08 5 0.2410856E-08 6 0.2381487E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3179263E-06 1 0.1002802E-07 2 0.8097205E-07 3 0.5578455E-07 4 0.9326544E-08 5 0.8047051E-08 6 0.3605015E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.6943713E-15 1 0.2918882E-06 2 0.2538607E-05 3 0.1506272E-05 4 0.1192897E-06 5 0.2059749E-07 6 0.3076277E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2241236E-13 1 0.5253918E-05 2 0.4287979E-04 3 0.1376075E-04 4 0.1190870E-05 5 0.6165060E-07 6 0.6056740E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.6488887E-07 1 0.4896915E-04 2 0.2352070E-03 3 0.5712565E-04 4 0.1873870E-05 5 0.1246238E-06 6 0.1632889E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1828065E-12 1 0.1337843E-02 2 0.1105324E-02 3 0.1326032E-03 4 0.2866774E-05 5 0.1753213E-06 6 0.1233883E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5698899E-15 1 0.3046299E-02 2 0.1641376E-02 3 0.7193675E-04 4 0.6083354E-06 5 0.3670917E-07 6 0.1223101E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.7571830E-02 1 0.4363656E-02 2 0.1107549E-02 3 0.1058677E-03 4 0.9664233E-05 5 0.2359505E-06 6 0.1983280E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1328256E-14 1 0.4473714E-02 2 0.2221807E-02 3 0.2954379E-03 4 0.1184234E-04 5 0.2303003E-06 6 0.1689443E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4504122E-13 1 0.7969242E-03 2 0.2929707E-03 3 0.1198666E-03 4 0.1856463E-04 5 0.7036121E-06 6 0.4204068E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2362751E-06 1 0.1308838E-04 2 0.4164562E-04 3 0.6329783E-05 4 0.3578609E-06 5 0.5169794E-07 6 0.4597227E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.6286301E-13 1 0.7935222E-06 2 0.1727744E-05 3 0.2854960E-06 4 0.3570024E-06 5 0.2907357E-06 6 0.3495719E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.3991264E-17 1 0.1806210E-10 2 0.4339985E-10 3 0.2343738E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.4461456E-12 1 0.1054526E-09 2 0.7565663E-10 3 0.5602077E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.2821084E-16 1 0.1293925E-09 2 0.1738026E-09 3 0.8143607E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.4154058E-17 1 0.1152474E-08 2 0.1274721E-08 3 0.4014448E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.4659931E-09 1 0.3323226E-09 2 0.1636074E-08 3 0.1191683E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1396524E-16 1 0.1409056E-08 2 0.2120243E-08 3 0.6684516E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.2162126E-16 1 0.6877466E-08 2 0.8923222E-08 3 0.1230234E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.5810123E-08 1 0.1258332E-07 2 0.5831105E-08 3 0.3233336E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.9294735E-16 1 0.1409478E-07 2 0.1780005E-06 3 0.2045504E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.3092769E-17 1 0.9093532E-07 2 0.7137298E-07 3 0.1597769E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.1593718E-06 1 0.6811278E-06 2 0.2127092E-06 3 0.7519775E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.4550198E-17 1 0.4766151E-06 2 0.3739620E-06 3 0.2730151E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1519320E-16 1 0.4682510E-06 2 0.1688892E-06 3 0.5776160E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.4013302E-08 1 0.2142354E-08 2 0.4400557E-07 3 0.9264965E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.2883262E-16 1 0.7764732E-07 2 0.2665207E-07 3 0.1368216E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1285896E-16 1 0.7130116E-08 2 0.5654460E-08 3 0.1435667E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1157634E-07 1 0.1072510E-07 2 0.1930699E-07 3 0.7337212E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.2233596E-16 1 0.2302982E-07 2 0.1800235E-07 3 0.6099084E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.1397252E-16 1 0.9423323E-09 2 0.1531757E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.8305616E-10 1 0.2038526E-09 2 0.3915726E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.7881826E-17 1 0.1058326E-08 2 0.6258567E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.3867650E-18 1 0.1432690E-07 2 0.8551086E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.1030123E-07 1 0.5742841E-08 2 0.2151118E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0018448 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.130420 average diffraction energy (ev) = 0.029474 the reaction probability = -0.1844832D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42509360D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000080E+01 0.3614432E-01 0.1310138E+00 1 0.3265377E-06 0.2264925E-01 0.3703096E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.2692680E-01 0 13 2 -2 0.4399047E-02 0 17 2 -1 0.2465746E-01 0 22 2 0 0.1385013E-01 0 26 2 1 0.6529945E-01 0 30 2 2 0.4827358E-01 0 7 4 -4 0.9903184E-04 0 10 4 -3 0.1097351E-02 0 14 4 -2 0.8740664E-02 0 18 4 -1 0.2549238E-01 0 23 4 0 0.7515047E-01 0 27 4 1 0.9578335E-01 0 31 4 2 0.1673444E+00 0 34 4 3 0.1947244E+00 0 37 4 4 0.1979829E+00 0 3 6 -6 0.3627168E-07 0 5 6 -5 0.2317266E-06 0 8 6 -4 0.2943593E-05 0 11 6 -3 0.3908464E-04 0 15 6 -2 0.3997373E-03 0 19 6 -1 0.1521218E-02 0 24 6 0 0.6616664E-02 0 28 6 1 0.8241072E-02 0 32 6 2 0.2020562E-01 0 35 6 3 0.1090487E-01 0 38 6 4 0.2062627E-02 0 40 6 5 0.2111773E-03 0 42 6 6 0.2226944E-04 0 1 8 -8 0.2924896E-09 0 2 8 -7 0.7439153E-09 0 4 8 -6 0.2953827E-08 0 6 8 -5 0.4276166E-08 0 9 8 -4 0.1754380E-07 0 12 8 -3 0.2578999E-07 0 16 8 -2 0.6819256E-07 0 20 8 -1 0.1948503E-06 0 25 8 0 0.1202845E-05 0 29 8 1 0.2774058E-05 0 33 8 2 0.1502988E-04 0 36 8 3 0.8369866E-05 0 39 8 4 0.2494557E-05 0 41 8 5 0.2688186E-06 0 43 8 6 0.1866209E-06 0 44 8 7 0.1556698E-06 0 45 8 8 0.1250133E-06 1 21 0 0 0.4717084E-07 1 13 2 -2 0.7113062E-08 1 17 2 -1 0.3041633E-07 1 22 2 0 0.1660916E-07 1 26 2 1 0.8700628E-07 1 30 2 2 0.1382220E-06 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.6098666E-11 1 0.1062018E-01 2 0.9558664E-02 3 0.5361100E-02 4 0.1056625E-02 5 0.2537124E-03 6 0.7092353E-04 7 0.5507531E-05 8 0.8368587E-07 9 0.3513091E-08 v, j, mj = 0 2 -2 0 0.5000261E-11 1 0.5663559E-03 2 0.2991078E-02 3 0.4799454E-03 4 0.2840713E-03 5 0.6823805E-04 6 0.9036248E-05 7 0.3029816E-06 8 0.1550216E-07 9 0.3279900E-08 v, j, mj = 0 2 -1 0 0.9621427E-05 1 0.7799670E-02 2 0.1295760E-01 3 0.3471780E-02 4 0.3882835E-03 5 0.2893346E-04 6 0.1485554E-05 7 0.6471407E-07 8 0.5573534E-08 9 0.7603366E-08 v, j, mj = 0 2 0 0 0.1193736E-10 1 0.5111765E-02 2 0.3803832E-02 3 0.4025876E-02 4 0.7205780E-03 5 0.1580219E-03 6 0.2812811E-04 7 0.1887348E-05 8 0.4040040E-07 9 0.5240190E-08 v, j, mj = 0 2 1 0 0.2107889E-12 1 0.2140347E-01 2 0.1768074E-01 3 0.2232044E-01 4 0.3626605E-02 5 0.2565567E-03 6 0.1147614E-04 7 0.1301811E-06 8 0.3309722E-07 9 0.3555374E-08 v, j, mj = 0 2 2 0 0.2184063E-02 1 0.3271086E-01 2 0.1175783E-02 3 0.4422371E-02 4 0.4121305E-02 5 0.2934489E-02 6 0.6993148E-03 7 0.2511484E-04 8 0.2729391E-06 9 0.1993124E-08 v, j, mj = 0 4 -4 0 0.1357598E-04 1 0.5436054E-05 2 0.2390647E-04 3 0.4221497E-04 4 0.1213491E-04 5 0.1648605E-05 6 0.8105068E-07 7 0.2433670E-07 8 0.9455163E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1465102E-12 1 0.3679075E-04 2 0.6069492E-03 3 0.4380697E-03 4 0.1460499E-04 5 0.8784257E-06 6 0.3970868E-07 7 0.1393073E-07 8 0.4133348E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8451191E-11 1 0.7447692E-03 2 0.6906977E-02 3 0.9896375E-03 4 0.9146263E-04 5 0.7340097E-05 6 0.4512378E-06 7 0.2113235E-07 8 0.5193848E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.2973617E-05 1 0.4798947E-02 2 0.1870807E-01 3 0.1814766E-02 4 0.1612485E-03 5 0.6081951E-05 6 0.2709247E-06 7 0.1101468E-07 8 0.7922773E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.2892611E-10 1 0.4913735E-01 2 0.2400211E-01 3 0.1821376E-02 4 0.1767983E-03 5 0.1173031E-04 6 0.1086195E-05 7 0.1641130E-07 8 0.8772458E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.7033105E-13 1 0.6571339E-01 2 0.2826931E-01 3 0.1453825E-02 4 0.3018297E-03 5 0.4256945E-04 6 0.2368007E-05 7 0.4646632E-07 8 0.1312896E-07 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2844923E-01 1 0.8357671E-01 2 0.1739423E-01 3 0.3165580E-01 4 0.5751714E-02 5 0.4927455E-03 6 0.2374614E-04 7 0.2240779E-06 8 0.1945142E-07 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3962994E-13 1 0.1994567E-01 2 0.1399976E+00 3 0.3225702E-01 4 0.2173938E-02 5 0.3395927E-03 6 0.1049399E-04 7 0.1218834E-06 8 0.1231703E-07 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.7918907E-11 1 0.9464796E-03 2 0.3822538E-01 3 0.8120392E-01 4 0.6252676E-01 5 0.1443419E-01 6 0.6418422E-03 7 0.4273947E-05 8 0.5324867E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.7117523E-15 1 0.8686216E-08 2 0.7195184E-08 3 0.8541556E-08 4 0.4249415E-08 5 0.4313591E-08 6 0.1800684E-08 7 0.1485028E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2517382E-14 1 0.1666367E-06 2 0.2029271E-07 3 0.1712238E-07 4 0.2188490E-07 5 0.3166099E-08 6 0.1422219E-08 7 0.1201616E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1614584E-05 1 0.3247727E-07 2 0.5508130E-06 3 0.5992728E-06 4 0.1353656E-06 5 0.3787118E-08 6 0.6093279E-08 7 0.1200148E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1074784E-13 1 0.9346534E-06 2 0.2225249E-04 3 0.1514711E-04 4 0.7004819E-06 5 0.4144960E-07 6 0.6911465E-08 7 0.1555139E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2633191E-12 1 0.2893388E-04 2 0.2853226E-03 3 0.8191284E-04 4 0.3465500E-05 5 0.8836295E-07 6 0.1036789E-07 7 0.3796381E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1417518E-06 1 0.2677771E-03 2 0.1050214E-02 3 0.1965887E-03 4 0.6106166E-05 5 0.3612822E-06 6 0.2468441E-07 7 0.4053777E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1330067E-11 1 0.3960216E-02 2 0.2426014E-02 3 0.2269893E-03 4 0.3184898E-05 5 0.2330618E-06 6 0.2380310E-07 7 0.3057567E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2983719E-14 1 0.6175145E-02 2 0.2011013E-02 3 0.4950336E-04 4 0.4930374E-05 5 0.4499581E-06 6 0.2478783E-07 7 0.5643402E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1462504E-01 1 0.3567715E-02 2 0.1580801E-02 3 0.3909964E-03 4 0.3951831E-04 5 0.1498548E-05 6 0.3788501E-07 7 0.1013747E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1051983E-13 1 0.7294372E-02 2 0.3146518E-02 3 0.4522046E-03 4 0.1152368E-04 5 0.2073230E-06 6 0.2450916E-07 7 0.1478512E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2328931E-12 1 0.1705960E-02 2 0.1853912E-03 3 0.1210819E-03 4 0.4490674E-04 5 0.5118514E-05 6 0.1613058E-06 7 0.7064956E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2601099E-06 1 0.5999538E-04 2 0.1101953E-03 3 0.3176035E-04 4 0.8469258E-05 5 0.3653714E-06 6 0.1088836E-06 7 0.2265720E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.5850391E-12 1 0.1115162E-05 2 0.1207641E-04 3 0.7175965E-05 4 0.1320320E-05 5 0.4685843E-06 6 0.9457074E-07 7 0.1842836E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.3874955E-17 1 0.6385083E-10 2 0.5822269E-10 3 0.9831904E-10 4 0.7209704E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.2109286E-11 1 0.1470382E-09 2 0.1616917E-09 3 0.2581843E-09 4 0.1748918E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.2109644E-16 1 0.5249429E-09 2 0.1098418E-08 3 0.1081949E-08 4 0.2485168E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.3190734E-17 1 0.9391549E-09 2 0.1665073E-08 3 0.1279848E-08 4 0.3920898E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.2977097E-08 1 0.4237657E-08 2 0.6905463E-08 3 0.2279865E-08 4 0.1143723E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1842516E-16 1 0.7498807E-08 2 0.1195946E-07 3 0.3366006E-08 4 0.2965722E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.2402206E-16 1 0.1400377E-07 2 0.2771081E-07 3 0.9955341E-08 4 0.1652264E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1254931E-07 1 0.4711220E-07 2 0.9341946E-07 3 0.1523649E-07 4 0.2653281E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.2531133E-15 1 0.7822343E-06 2 0.1686957E-06 3 0.1978750E-06 4 0.5403977E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1724919E-17 1 0.1282057E-05 2 0.1153734E-05 3 0.2598265E-06 4 0.7844121E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.6604004E-05 1 0.7214037E-05 2 0.9832074E-06 3 0.1638306E-06 4 0.6479661E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.9117795E-17 1 0.7209084E-05 2 0.6110272E-06 3 0.4835620E-06 4 0.6619315E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1132330E-15 1 0.1251214E-05 2 0.1100959E-05 3 0.9679342E-07 4 0.4559069E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.4995107E-08 1 0.1210648E-06 2 0.4393027E-07 3 0.8517808E-07 4 0.1365033E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1344925E-16 1 0.5203178E-07 2 0.9453006E-07 3 0.1750600E-07 4 0.2255303E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.5193842E-16 1 0.3578704E-07 2 0.8520226E-07 3 0.2280893E-07 4 0.1187159E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.3117403E-07 1 0.1260149E-07 2 0.6028833E-07 3 0.1501713E-07 4 0.5932356E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.6130827E-16 1 0.2606324E-07 2 0.8973203E-08 3 0.7254040E-08 4 0.4880357E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.1114150E-17 1 0.2306766E-08 2 0.2378415E-08 3 0.2427881E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.8222613E-09 1 0.3142063E-08 2 0.1883922E-07 3 0.7612781E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.8394581E-16 1 0.3080242E-08 2 0.9205592E-08 3 0.4323324E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.1566708E-18 1 0.2406298E-07 2 0.3943359E-07 3 0.2350971E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.3280262E-07 1 0.8903777E-07 2 0.9062460E-08 3 0.7319193E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0000802 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.131014 average diffraction energy (ev) = 0.036144 the reaction probability = -0.8018267D-04 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 110671.9140 (a) ... Propagating the wavefunction 108560.3407 (b) Setup time 1849.5292 Saving the wave function for rerun 52.3207 Calculating averages 6.0248 Calculating and saving BK-coeffs 13.0184 Asymptotic analysis 2.9770 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 110484.2108 (a) ... FFTs along X and Y 4976.3850 Kinetic energy operation along Z 30060.8706 Kinetic energy operation along r 24562.5305 Potential energy multiplication 12498.5154 Legengre transforms 29470.7684 Shifting the wavefunction 2388.6776 Kinetic energy multiplications (xy) 490.4120 Absorbing the wavefunction 554.9515 Projection formalism 17.1385 Operations on specular grid 0.1919 ----------------------------------------------------- Sum 105020.4414 (b) ... Potential initialisation time 0.0000 Potential setup time 1820.8416 FFTs along X 2577.3879 FFTs along Y 2398.9971 Time spent on FGH for asympwf 0.4351 Ending date and time: Mon Jul 22 03:02:20 CEST 2019