Starting date and time: Sat Jul 20 19:22:33 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 192233.812 *** * 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: v0j4mj1-0.15eV-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: 1 * 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: 1 * 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 = 1 ... *** 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 = 0.24080276E-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 = 145 iz = 149 iz = 153 iz = 143 iz = 157 iz = 161 iz = 146 iz = 144 iz = 150 iz = 148 iz = 154 iz = 152 iz = 158 iz = 156 iz = 162 iz = 160 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 = 0.18189694E+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 = 198 ******************************************************************************** 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 = 7047 ******************************************************************************** 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 13.86493482 1.48091001 0.16829990E-01 0.14500000E+04 0.99999859 13.73855651 1.48091998 0.11939059E-01 0.15000000E+04 0.99999854 13.61215630 1.48092989 0.84968538E-02 0.15500000E+04 0.99999849 13.48573217 1.48092920 0.60728836E-02 0.16000000E+04 0.99999845 13.35928181 1.48093111 0.43625315E-02 0.16500000E+04 0.99999840 13.23280254 1.48093503 0.31518889E-02 0.17000000E+04 0.99999835 13.10629135 1.48093920 0.22914423E-02 0.17500000E+04 0.99999830 12.97974482 1.48095034 0.16769307E-02 0.18000000E+04 0.99999825 12.85315914 1.48097312 0.12356796E-02 0.18500000E+04 0.99999820 12.72653015 1.48099685 0.91697930E-03 0.19000000E+04 0.99999815 12.59985333 1.48101182 0.68536620E-03 0.19500000E+04 0.99999811 12.47312384 1.48103082 0.51595966E-03 0.20000000E+04 0.99999806 12.34633661 1.48105526 0.39123444E-03 0.20500000E+04 0.99999801 12.21948634 1.48108029 0.29879119E-03 0.21000000E+04 0.99999796 12.09256753 1.48111433 0.22981256E-03 0.21500000E+04 0.99999791 11.96557456 1.48115858 0.17799574E-03 0.22000000E+04 0.99999786 11.83850170 1.48120283 0.13881022E-03 0.22500000E+04 0.99999781 11.71134311 1.48123810 0.10898041E-03 0.23000000E+04 0.99999777 11.58409285 1.48127636 0.86124702E-04 0.23500000E+04 0.99999772 11.45674494 1.48132090 0.68500078E-04 0.24000000E+04 0.99999767 11.32929332 1.48136452 0.54823689E-04 0.24500000E+04 0.99999762 11.20173185 1.48141670 0.44145535E-04 0.25000000E+04 0.99999757 11.07405438 1.48147641 0.35757901E-04 0.25500000E+04 0.99999752 10.94625469 1.48153448 0.29130484E-04 0.26000000E+04 0.99999747 10.81832661 1.48158252 0.23863634E-04 0.26500000E+04 0.99999743 10.69026398 1.48163298 0.19654225E-04 0.27000000E+04 0.99999738 10.56206079 1.48169062 0.16271967E-04 0.27500000E+04 0.99999733 10.43371120 1.48174694 0.13539727E-04 0.28000000E+04 0.99999728 10.30520966 1.48181128 0.11321245E-04 0.28500000E+04 0.99999723 10.17655106 1.48188288 0.95109570E-05 0.29000000E+04 0.99999718 10.04773085 1.48195183 0.80266475E-05 0.29500000E+04 0.99999713 9.91874522 1.48201221 0.68037342E-05 0.30000000E+04 0.99999708 9.78959133 1.48207651 0.57920331E-05 0.30500000E+04 0.99999703 9.66026756 1.48215043 0.49512600E-05 0.31000000E+04 0.99999699 9.53077373 1.48222599 0.42495718E-05 0.31500000E+04 0.99999694 9.40111149 1.48231123 0.36615377E-05 0.32000000E+04 0.99999689 9.27128458 1.48240761 0.31667714E-05 0.32500000E+04 0.99999684 9.14129931 1.48250423 0.27488628E-05 0.33000000E+04 0.99999679 9.01116490 1.48259980 0.23945309E-05 0.33500000E+04 0.99999674 8.88089400 1.48270634 0.20929684E-05 0.34000000E+04 0.99999669 8.75050317 1.48283298 0.18353533E-05 0.34500000E+04 0.99999664 8.62001341 1.48297294 0.16144852E-05 0.35000000E+04 0.99999659 8.48945073 1.48313431 0.14244914E-05 0.35500000E+04 0.99999654 8.35884675 1.48332344 0.12603282E-05 0.36000000E+04 0.99999649 8.22823928 1.48353034 0.11184882E-05 0.36500000E+04 0.99999643 8.09767301 1.48375947 0.99537807E-06 0.37000000E+04 0.99999638 7.96720005 1.48402520 0.88818098E-06 0.37500000E+04 0.99999633 7.83688061 1.48434130 0.79454561E-06 0.38000000E+04 0.99999628 7.70678359 1.48470400 0.71252886E-06 0.38500000E+04 0.99999622 7.57698707 1.48512335 0.64052146E-06 0.39000000E+04 0.99999617 7.44757885 1.48561015 0.57716753E-06 0.39500000E+04 0.99999611 7.31865686 1.48615772 0.52109770E-06 0.40000000E+04 0.99999605 7.19032950 1.48677310 0.47172573E-06 0.40500000E+04 0.99999599 7.06271584 1.48747246 0.42797134E-06 0.41000000E+04 0.99999593 6.93594572 1.48826843 0.38908266E-06 0.41500000E+04 0.99999586 6.81015972 1.48915764 0.35440663E-06 0.42000000E+04 0.99999578 6.68550896 1.49014330 0.32338926E-06 0.42500000E+04 0.99999568 6.56215479 1.49123172 0.29558501E-06 0.43000000E+04 0.99999557 6.44026828 1.49241100 0.27064967E-06 0.43500000E+04 0.99999543 6.32002961 1.49367621 0.24810732E-06 0.44000000E+04 0.99999524 6.20162731 1.49503307 0.22808605E-06 0.44500000E+04 0.99999500 6.08525732 1.49647850 0.21009928E-06 0.45000000E+04 0.99999469 5.97112196 1.49799717 0.19386456E-06 0.45500000E+04 0.99999427 5.85942882 1.49957345 0.17913809E-06 0.46000000E+04 0.99999373 5.75038948 1.50119818 0.16573750E-06 0.46500000E+04 0.99999302 5.64421828 1.50284677 0.15353336E-06 0.47000000E+04 0.99999211 5.54113093 1.50449834 0.14242355E-06 0.47500000E+04 0.99999095 5.44134319 1.50614384 0.13231376E-06 0.48000000E+04 0.99998950 5.34506949 1.50776678 0.12311515E-06 0.48500000E+04 0.99998769 5.25252159 1.50934276 0.11474920E-06 0.49000000E+04 0.99998548 5.16390728 1.51084584 0.10714482E-06 0.49500000E+04 0.99998282 5.07942910 1.51225769 0.10002239E-06 0.50000000E+04 0.99997964 4.99928318 1.51355280 0.93713302E-07 0.50500000E+04 0.99997592 4.92365807 1.51470967 0.87924267E-07 0.51000000E+04 0.99997160 4.85273348 1.51572189 0.82574639E-07 0.51500000E+04 0.99996668 4.78667903 1.51658530 0.77603735E-07 0.52000000E+04 0.99996115 4.72565289 1.51729547 0.72972861E-07 0.52500000E+04 0.99995501 4.66980030 1.51785256 0.68656706E-07 0.53000000E+04 0.99994828 4.61925214 1.51826402 0.64630766E-07 0.53500000E+04 0.99994103 4.57412370 1.51853415 0.60873794E-07 0.54000000E+04 0.99993331 4.53451353 1.51866402 0.57366802E-07 0.54500000E+04 0.99992520 4.50050279 1.51865924 0.54096143E-07 0.55000000E+04 0.99991680 4.47215485 1.51852122 0.50875764E-07 0.55500000E+04 0.99990821 4.44951529 1.51824625 0.48075912E-07 0.56000000E+04 0.99989953 4.43261212 1.51783362 0.45483385E-07 0.56500000E+04 0.99989088 4.42145616 1.51728990 0.43100950E-07 0.57000000E+04 0.99988237 4.41604140 1.51662661 0.40900686E-07 0.57500000E+04 0.99987410 4.41634542 1.51585740 0.38850579E-07 0.58000000E+04 0.99986617 4.42232966 1.51500136 0.36968957E-07 0.58500000E+04 0.99985866 4.43393984 1.51407526 0.35221730E-07 0.59000000E+04 0.99985164 4.45110634 1.51308983 0.33550038E-07 0.59500000E+04 0.99984515 4.47374483 1.51205361 0.32049388E-07 0.60000000E+04 0.99983922 4.50175713 1.51097511 0.30657054E-07 0.60500000E+04 0.99983387 4.53503219 1.50986249 0.29154599E-07 0.61000000E+04 0.99982908 4.57344741 1.50872244 0.27795012E-07 0.61500000E+04 0.99982482 4.61686990 1.50756312 0.26716684E-07 0.62000000E+04 0.99982107 4.66515788 1.50639177 0.25488575E-07 0.62500000E+04 0.99981777 4.71816190 1.50521351 0.24048537E-07 0.63000000E+04 0.99981487 4.77572602 1.50403531 0.23065796E-07 0.63500000E+04 0.99981232 4.83768887 1.50286716 0.22203325E-07 0.64000000E+04 0.99981007 4.90388472 1.50171954 0.21340234E-07 0.64500000E+04 0.99980808 4.97414452 1.50059983 0.20166176E-07 0.65000000E+04 0.99980630 5.04829699 1.49951119 0.18987030E-07 0.65500000E+04 0.99980471 5.12616970 1.49845257 0.19277247E-07 0.66000000E+04 0.99980328 5.20759011 1.49742073 0.19714433E-07 0.66500000E+04 0.99980199 5.29238650 1.49641600 0.17632891E-07 0.67000000E+04 0.99980082 5.38038878 1.49544419 0.17404868E-07 0.67500000E+04 0.99979975 5.47142917 1.49451364 0.24145680E-07 0.68000000E+04 0.99979878 5.56534286 1.49363033 0.30802541E-07 0.68500000E+04 0.99979788 5.66196851 1.49279442 0.32130019E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.69000000E+04 0.99979705 5.76114881 1.49200044 0.42339323E-07 0.69500000E+04 0.99979625 5.86273082 1.49124078 0.71222506E-07 0.70000000E+04 0.99979547 5.96656640 1.49051196 0.10179925E-06 0.70500000E+04 0.99979467 6.07251241 1.48981697 0.12343318E-06 0.71000000E+04 0.99979380 6.18043090 1.48916205 0.15653146E-06 0.71500000E+04 0.99979280 6.29018926 1.48855120 0.21123849E-06 0.72000000E+04 0.99979160 6.40166027 1.48798234 0.26014447E-06 0.72500000E+04 0.99979009 6.51472212 1.48744802 0.28266254E-06 0.73000000E+04 0.99978814 6.62925845 1.48693993 0.29161593E-06 0.73500000E+04 0.99978559 6.74515827 1.48645426 0.29210303E-06 0.74000000E+04 0.99978224 6.86231587 1.48599364 0.27101823E-06 0.74500000E+04 0.99977784 6.98063071 1.48556363 0.25480809E-06 0.75000000E+04 0.99977208 7.10000729 1.48516698 0.32376970E-06 0.75500000E+04 0.99976462 7.22035497 1.48480039 0.55903561E-06 0.76000000E+04 0.99975501 7.34158778 1.48445617 0.10629068E-05 0.76500000E+04 0.99974274 7.46362412 1.48412718 0.20713400E-05 0.77000000E+04 0.99972720 7.58638652 1.48381125 0.39623565E-05 0.77500000E+04 0.99970764 7.70980122 1.48351211 0.70956926E-05 0.78000000E+04 0.99968312 7.83379767 1.48323528 0.11722871E-04 0.78500000E+04 0.99965249 7.95830802 1.48298247 0.18129715E-04 0.79000000E+04 0.99961428 8.08326637 1.48274946 0.26763596E-04 0.79500000E+04 0.99956665 8.20860802 1.48252885 0.38042478E-04 0.80000000E+04 0.99950724 8.33426853 1.48231515 0.52003861E-04 0.80500000E+04 0.99943309 8.46018283 1.48210812 0.68246841E-04 0.81000000E+04 0.99934049 8.58628419 1.48191265 0.86250823E-04 0.81500000E+04 0.99922482 8.71250328 1.48173420 0.10563545E-03 0.82000000E+04 0.99908045 8.83876725 1.48157336 0.12602908E-03 0.82500000E+04 0.99890057 8.96499890 1.48142511 0.14681775E-03 0.83000000E+04 0.99867706 9.09111607 1.48128256 0.16730624E-03 0.83500000E+04 0.99840041 9.21703112 1.48114182 0.18732016E-03 0.84000000E+04 0.99805959 9.34265070 1.48100441 0.20772649E-03 0.84500000E+04 0.99764201 9.46787563 1.48087609 0.23046682E-03 0.85000000E+04 0.99713347 9.59260118 1.48076209 0.25832651E-03 0.85500000E+04 0.99651820 9.71671757 1.48066207 0.29499996E-03 0.86000000E+04 0.99577891 9.84011070 1.48057043 0.34561259E-03 0.86500000E+04 0.99489694 9.96266340 1.48048081 0.41722828E-03 0.87000000E+04 0.99385244 10.08425686 1.48039061 0.51876998E-03 0.87500000E+04 0.99262470 10.20477261 1.48030244 0.66036819E-03 0.88000000E+04 0.99119252 10.32409474 1.48022227 0.85267978E-03 0.88500000E+04 0.98953467 10.44211246 1.48015462 0.11066739E-02 0.89000000E+04 0.98763042 10.55872288 1.48009844 0.14337981E-02 0.89500000E+04 0.98546012 10.67383375 1.48004822 0.18459684E-02 0.90000000E+04 0.98300577 10.78736606 1.47999876 0.23549592E-02 0.90500000E+04 0.98025155 10.89925620 1.47994884 0.29714191E-02 0.91000000E+04 0.97718423 11.00945751 1.47990172 0.37041545E-02 0.91500000E+04 0.97379347 11.11794106 1.47986259 0.45601321E-02 0.92000000E+04 0.97007199 11.22469554 1.47983435 0.55450998E-02 0.92500000E+04 0.96601552 11.32972637 1.47981465 0.66642635E-02 0.93000000E+04 0.96162263 11.43305404 1.47979806 0.79225325E-02 0.93500000E+04 0.95689446 11.53471199 1.47978099 0.93242668E-02 0.94000000E+04 0.95183438 11.63474427 1.47976398 0.10872668E-01 0.94500000E+04 0.94644764 11.73320328 1.47975082 0.12569095E-01 0.95000000E+04 0.94074105 11.83014779 1.47974533 0.14412610E-01 0.95500000E+04 0.93472278 11.92564139 1.47974774 0.16399918E-01 0.96000000E+04 0.92840215 12.01975148 1.47975344 0.18525549E-01 0.96500000E+04 0.92178955 12.11254861 1.47975692 0.20782019E-01 0.97000000E+04 0.91489635 12.20410613 1.47975703 0.23159717E-01 0.97500000E+04 0.90773483 12.29449994 1.47975820 0.25646619E-01 0.98000000E+04 0.90031808 12.38380821 1.47976732 0.28228201E-01 0.98500000E+04 0.89265987 12.47211092 1.47978877 0.30887659E-01 0.99000000E+04 0.88477449 12.55948928 1.47982006 0.33606455E-01 0.99500000E+04 0.87667659 12.64602512 1.47985165 0.36365224E-01 0.10000000E+05 0.86838104 12.73180013 1.47987309 0.39144789E-01 0.10050000E+05 0.85990284 12.81689535 1.47988066 0.41926981E-01 0.10100000E+05 0.85125699 12.90139058 1.47987988 0.44695042E-01 0.10150000E+05 0.84245846 12.98536404 1.47988252 0.47433658E-01 0.10200000E+05 0.83352219 13.06889200 1.47990000 0.50128847E-01 0.10250000E+05 0.82446293 13.15204837 1.47993623 0.52767748E-01 0.10300000E+05 0.81529525 13.23490420 1.47998463 0.55338219E-01 0.10350000E+05 0.80603340 13.31752710 1.48003238 0.57828478E-01 0.10400000E+05 0.79669117 13.39998047 1.48006825 0.60226973E-01 0.10450000E+05 0.78728183 13.48232282 1.48008746 0.62522471E-01 0.10500000E+05 0.77781796 13.56460702 1.48009314 0.64704424E-01 0.10550000E+05 0.76831146 13.64687975 1.48009450 0.66763544E-01 0.10600000E+05 0.75877344 13.72918107 1.48010181 0.68692295E-01 0.10650000E+05 0.74921426 13.81154415 1.48012187 0.70485066E-01 0.10700000E+05 0.73964352 13.89399513 1.48015648 0.72137816E-01 0.10750000E+05 0.73007005 13.97655308 1.48020270 0.73647545E-01 0.10800000E+05 0.72050197 14.05922986 1.48025262 0.75011900E-01 0.10850000E+05 0.71094660 14.14203015 1.48029547 0.76228979E-01 0.10900000E+05 0.70141054 14.22495128 1.48032249 0.77297392E-01 0.10950000E+05 0.69189958 14.30798321 1.48033094 0.78216697E-01 0.11000000E+05 0.68241873 14.39110846 1.48032623 0.78987793E-01 0.11050000E+05 0.67297218 14.47430219 1.48032124 0.79612997E-01 0.11100000E+05 0.66356338 14.55753233 1.48033070 0.80095735E-01 0.11150000E+05 0.65419501 14.64075992 1.48036235 0.80440170E-01 0.11200000E+05 0.64486906 14.72393954 1.48041212 0.80650891E-01 0.11250000E+05 0.63558689 14.80701996 1.48046657 0.80732624E-01 0.11300000E+05 0.62634931 14.88994484 1.48050933 0.80690123E-01 0.11350000E+05 0.61715664 14.97265363 1.48052929 0.80528407E-01 0.11400000E+05 0.60800881 15.05508251 1.48052707 0.80252993E-01 0.11450000E+05 0.59890546 15.13716536 1.48051479 0.79869852E-01 0.11500000E+05 0.58984598 15.21883480 1.48050854 0.79385133E-01 0.11550000E+05 0.58082963 15.30002312 1.48052021 0.78804946E-01 0.11600000E+05 0.57185560 15.38066320 1.48055285 0.78135270E-01 0.11650000E+05 0.56292308 15.46068930 1.48059898 0.77381983E-01 0.11700000E+05 0.55403129 15.54003773 1.48064396 0.76550945E-01 0.11750000E+05 0.54517955 15.61864735 1.48067411 0.75648140E-01 0.11800000E+05 0.53636728 15.69645994 1.48068354 0.74679780E-01 0.11850000E+05 0.52759405 15.77342048 1.48067573 0.73652173E-01 0.11900000E+05 0.51885954 15.84947727 1.48066193 0.72571437E-01 0.11950000E+05 0.51016362 15.92458198 1.48065694 0.71443311E-01 0.12000000E+05 0.50150630 15.99868977 1.48067099 0.70273120E-01 0.12050000E+05 0.49288776 16.07175924 1.48070347 0.69065832E-01 0.12100000E+05 0.48430835 16.14375253 1.48074414 0.67826119E-01 0.12150000E+05 0.47576861 16.21463538 1.48077849 0.66558458E-01 0.12200000E+05 0.46726929 16.28437715 1.48079425 0.65267179E-01 0.12250000E+05 0.45881132 16.35295095 1.48078852 0.63956352E-01 0.12300000E+05 0.45039587 16.42033362 1.48077106 0.62629694E-01 0.12350000E+05 0.44202431 16.48650574 1.48075811 0.61290681E-01 0.12400000E+05 0.43369820 16.55145164 1.48076199 0.59942709E-01 0.12450000E+05 0.42541931 16.61515926 1.48078534 0.58589175E-01 0.12500000E+05 0.41718961 16.67762003 1.48082001 0.57233361E-01 0.12550000E+05 0.40901120 16.73882868 1.48085049 0.55878261E-01 0.12600000E+05 0.40088636 16.79878304 1.48086360 0.54526465E-01 0.12650000E+05 0.39281747 16.85748379 1.48085775 0.53180157E-01 0.12700000E+05 0.38480703 16.91493426 1.48084216 0.51841303E-01 0.12750000E+05 0.37685765 16.97114022 1.48082928 0.50511850E-01 0.12800000E+05 0.36897197 17.02610971 1.48082907 0.49193774E-01 0.12850000E+05 0.36115272 17.07985283 1.48084433 0.47888933E-01 0.12900000E+05 0.35340267 17.13238166 1.48086817 0.46598884E-01 0.12950000E+05 0.34572460 17.18371003 1.48088950 0.45324853E-01 0.13000000E+05 0.33812130 17.23385342 1.48090126 0.44067858E-01 0.13050000E+05 0.33059554 17.28282879 1.48090185 0.42828840E-01 0.13100000E+05 0.32315007 17.33065437 1.48089305 0.41608750E-01 0.13150000E+05 0.31578759 17.37734951 1.48088090 0.40408528E-01 0.13200000E+05 0.30851071 17.42293448 1.48087376 0.39229034E-01 0.13250000E+05 0.30132198 17.46743034 1.48087615 0.38070956E-01 0.13300000E+05 0.29422384 17.51085876 1.48088788 0.36934794E-01 0.13350000E+05 0.28721863 17.55324192 1.48090639 0.35820940E-01 0.13400000E+05 0.28030856 17.59460241 1.48092508 0.34729741E-01 0.13450000E+05 0.27349572 17.63496310 1.48093418 0.33661504E-01 0.13500000E+05 0.26678206 17.67434708 1.48092893 0.32616479E-01 0.13550000E+05 0.26016939 17.71277756 1.48091362 0.31594848E-01 0.13600000E+05 0.25365937 17.75027776 1.48089670 0.30596741E-01 0.13650000E+05 0.24725350 17.78687087 1.48088769 0.29622233E-01 0.13700000E+05 0.24095312 17.82257993 1.48089469 0.28671352E-01 0.13750000E+05 0.23475942 17.85742776 1.48091643 0.27744084E-01 0.13800000E+05 0.22867342 17.89143689 1.48094046 0.26840366E-01 0.13850000E+05 0.22269598 17.92462951 1.48095350 0.25960079E-01 0.13900000E+05 0.21682779 17.95702740 1.48094973 0.25103046E-01 0.13950000E+05 0.21106939 17.98865188 1.48093069 0.24269055E-01 0.14000000E+05 0.20542116 18.01952383 1.48090632 0.23457857E-01 0.14050000E+05 0.19988334 18.04966362 1.48089278 0.22669167E-01 0.14100000E+05 0.19445602 18.07909113 1.48089954 0.21902666E-01 0.14150000E+05 0.18913913 18.10782574 1.48092169 0.21158012E-01 0.14200000E+05 0.18393249 18.13588632 1.48094679 0.20434856E-01 0.14250000E+05 0.17883579 18.16329121 1.48096224 0.19732851E-01 0.14300000E+05 0.17384858 18.19005825 1.48095854 0.19051649E-01 0.14350000E+05 0.16897030 18.21620477 1.48093695 0.18390884E-01 0.14400000E+05 0.16420028 18.24174759 1.48091213 0.17750162E-01 0.14450000E+05 0.15953774 18.26670303 1.48089920 0.17129061E-01 0.14500000E+05 0.15498182 18.29108691 1.48090335 0.16527144E-01 0.14550000E+05 0.15053156 18.31491452 1.48092205 0.15943976E-01 0.14600000E+05 0.14618589 18.33820069 1.48094632 0.15379144E-01 0.14650000E+05 0.14194369 18.36095975 1.48096167 0.14832259E-01 0.14700000E+05 0.13780376 18.38320555 1.48095889 0.14302946E-01 0.14750000E+05 0.13376483 18.40495145 1.48094227 0.13790825E-01 0.14800000E+05 0.12982557 18.42621037 1.48092152 0.13295504E-01 0.14850000E+05 0.12598459 18.44699475 1.48090516 0.12816584E-01 0.14900000E+05 0.12224047 18.46731663 1.48090228 0.12353662E-01 0.14950000E+05 0.11859173 18.48718760 1.48091664 0.11906321E-01 0.15000000E+05 0.11503684 18.50661886 1.48093964 0.11474122E-01 0.15050000E+05 0.11157427 18.52562123 1.48095797 0.11056620E-01 0.15100000E+05 0.10820244 18.54420513 1.48096368 0.10653382E-01 0.15150000E+05 0.10491975 18.56238065 1.48095280 0.10263999E-01 0.15200000E+05 0.10172457 18.58015754 1.48092731 0.98880653E-02 0.15250000E+05 0.09861529 18.59754522 1.48090198 0.95251772E-02 0.15300000E+05 0.09559024 18.61455281 1.48089440 0.91749376E-02 0.15350000E+05 0.09264779 18.63118915 1.48090899 0.88369683E-02 0.15400000E+05 0.08978626 18.64746280 1.48093710 0.85108995E-02 0.15450000E+05 0.08700401 18.66338209 1.48096449 0.81963517E-02 0.15500000E+05 0.08429937 18.67895509 1.48097374 0.78929393E-02 0.15550000E+05 0.08167069 18.69418964 1.48095482 0.76002891E-02 0.15600000E+05 0.07911633 18.70909338 1.48091943 0.73180515E-02 0.15650000E+05 0.07663463 18.72367373 1.48089190 0.70458911E-02 0.15700000E+05 0.07422398 18.73793793 1.48088848 0.67834758E-02 0.15750000E+05 0.07188275 18.75189300 1.48091088 0.65304843E-02 0.15800000E+05 0.06960933 18.76554582 1.48094755 0.62866172E-02 0.15850000E+05 0.06740214 18.77890307 1.48097477 0.60515940E-02 0.15900000E+05 0.06525960 18.79197127 1.48097189 0.58251369E-02 0.15950000E+05 0.06318016 18.80475678 1.48094195 0.56069637E-02 0.16000000E+05 0.06116226 18.81726582 1.48090655 0.53967975E-02 0.16050000E+05 0.05920440 18.82950442 1.48088641 0.51943770E-02 0.16100000E+05 0.05730507 18.84147851 1.48089343 0.49994536E-02 0.16150000E+05 0.05546280 18.85319384 1.48092516 0.48117790E-02 0.16200000E+05 0.05367612 18.86465604 1.48096004 0.46310996E-02 0.16250000E+05 0.05194360 18.87587059 1.48097262 0.44571653E-02 0.16300000E+05 0.05026382 18.88684283 1.48095720 0.42897399E-02 0.16350000E+05 0.04863541 18.89757800 1.48092663 0.41286018E-02 0.16400000E+05 0.04705699 18.90808118 1.48089829 0.39735342E-02 0.16450000E+05 0.04552722 18.91835734 1.48088992 0.38243164E-02 0.16500000E+05 0.04404479 18.92841132 1.48090912 0.36807276E-02 0.16550000E+05 0.04260840 18.93824782 1.48094119 0.35425557E-02 0.16600000E+05 0.04121678 18.94787144 1.48096173 0.34096030E-02 0.16650000E+05 0.03986869 18.95728666 1.48096033 0.32816802E-02 0.16700000E+05 0.03856292 18.96649781 1.48094099 0.31585985E-02 0.16750000E+05 0.03729826 18.97550915 1.48091386 0.30401687E-02 0.16800000E+05 0.03607356 18.98432478 1.48089705 0.29262069E-02 0.16850000E+05 0.03488767 18.99294873 1.48090437 0.28165423E-02 0.16900000E+05 0.03373946 19.00138489 1.48092782 0.27110192E-02 0.16950000E+05 0.03262786 19.00963707 1.48094774 0.26094909E-02 0.17000000E+05 0.03155179 19.01770898 1.48095408 0.25118123E-02 0.17050000E+05 0.03051021 19.02560424 1.48094559 0.24178345E-02 0.17100000E+05 0.02950210 19.03332640 1.48092536 0.23274095E-02 0.17150000E+05 0.02852648 19.04087890 1.48090803 0.22403991E-02 0.17200000E+05 0.02758236 19.04826512 1.48090854 0.21566789E-02 0.17250000E+05 0.02666880 19.05548838 1.48092280 0.20761316E-02 0.17300000E+05 0.02578489 19.06255188 1.48093699 0.19986384E-02 0.17350000E+05 0.02492973 19.06945877 1.48094467 0.19240775E-02 0.17400000E+05 0.02410243 19.07621213 1.48094301 0.18523340E-02 0.17450000E+05 0.02330215 19.08281493 1.48093047 0.17833079E-02 0.17500000E+05 0.02252806 19.08927009 1.48091733 0.17169113E-02 0.17550000E+05 0.02177934 19.09558040 1.48091619 0.16530546E-02 0.17600000E+05 0.02105521 19.10174861 1.48092387 0.15916381E-02 0.17650000E+05 0.02035490 19.10777735 1.48093152 0.15325586E-02 0.17700000E+05 0.01967767 19.11366920 1.48093704 0.14757232E-02 0.17750000E+05 0.01902279 19.11942664 1.48093796 0.14210545E-02 0.17800000E+05 0.01838956 19.12505209 1.48093084 0.13684811E-02 0.17850000E+05 0.01777729 19.13054791 1.48092292 0.13179271E-02 0.17900000E+05 0.01718532 19.13591639 1.48092326 0.12693110E-02 0.17950000E+05 0.01661300 19.14115977 1.48092752 0.12225551E-02 0.18000000E+05 0.01605971 19.14628025 1.48093012 0.11775912E-02 0.18050000E+05 0.01552483 19.15128000 1.48093280 0.11343563E-02 0.18100000E+05 0.01500777 19.15616113 1.48093381 0.10927851E-02 0.18150000E+05 0.01450796 19.16092574 1.48092948 0.10528067E-02 0.18200000E+05 0.01402484 19.16557585 1.48092574 0.10143505E-02 0.18250000E+05 0.01355787 19.17011350 1.48092843 0.97735257E-03 0.18300000E+05 0.01310653 19.17454068 1.48093122 0.94175903E-03 0.18350000E+05 0.01267030 19.17885936 1.48093055 0.90752305E-03 0.18400000E+05 0.01224870 19.18307146 1.48093116 0.87459800E-03 0.18450000E+05 0.01184124 19.18717889 1.48093176 0.84293155E-03 0.18500000E+05 0.01144746 19.19118350 1.48092875 0.81246566E-03 0.18550000E+05 0.01106691 19.19508712 1.48092773 0.78314257E-03 0.18600000E+05 0.01069915 19.19889156 1.48093219 0.75491238E-03 0.18650000E+05 0.01034377 19.20259858 1.48093392 0.72773589E-03 0.18700000E+05 0.01000035 19.20620992 1.48093091 0.70158174E-03 0.18750000E+05 0.00966849 19.20972730 1.48093046 0.67642017E-03 0.18800000E+05 0.00934782 19.21315240 1.48093143 0.65221689E-03 0.18850000E+05 0.00903796 19.21648685 1.48092980 0.62892984E-03 0.18900000E+05 0.00873855 19.21973228 1.48093067 0.60651104E-03 0.18950000E+05 0.00844924 19.22289026 1.48093569 0.58491352E-03 0.19000000E+05 0.00816969 19.22596232 1.48093566 0.56409891E-03 0.19050000E+05 0.00789958 19.22894997 1.48093034 0.54404004E-03 0.19100000E+05 0.00763858 19.23185463 1.48092944 0.52471715E-03 0.19150000E+05 0.00738640 19.23467771 1.48093189 0.50611233E-03 0.19200000E+05 0.00714274 19.23742054 1.48093270 0.48820632E-03 0.19250000E+05 0.00690730 19.24008443 1.48093549 0.47097726E-03 0.19300000E+05 0.00667982 19.24267059 1.48094020 0.45439943E-03 0.19350000E+05 0.00646001 19.24518023 1.48093752 0.43844327E-03 0.19400000E+05 0.00624763 19.24761447 1.48092928 0.42307847E-03 0.19450000E+05 0.00604242 19.24997439 1.48092754 0.40827834E-03 0.19500000E+05 0.00584413 19.25226104 1.48093182 0.39402067E-03 0.19550000E+05 0.00565254 19.25447542 1.48093623 0.38028439E-03 0.19600000E+05 0.00546741 19.25661849 1.48094209 0.36704726E-03 0.19650000E+05 0.00528853 19.25869117 1.48094678 0.35428828E-03 0.19700000E+05 0.00511568 19.26069433 1.48094112 0.34199206E-03 0.19750000E+05 0.00494866 19.26262878 1.48092896 0.33014924E-03 0.19800000E+05 0.00478726 19.26449530 1.48092492 0.31875209E-03 0.19850000E+05 0.00463130 19.26629463 1.48093011 0.30779007E-03 0.19900000E+05 0.00448060 19.26802750 1.48093862 0.29724830E-03 0.19950000E+05 0.00433497 19.26969460 1.48094917 0.28710790E-03 0.20000000E+05 0.00419423 19.27129665 1.48095544 0.27734587E-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 -0.006099 1.83236 2 0.1554312 -0.022972 1.28064 3 0.1597487 -0.024881 0.75001 4 0.1640662 -0.013036 0.23079 5 0.1683837 0.004166 -0.28501 6 0.1727013 0.016105 -0.79948 7 0.1770188 0.016197 -1.30684 8 0.1813363 0.005752 -1.79743 9 0.1856539 -0.007137 -2.26567 10 0.1899714 -0.013221 -2.71442 11 0.1942889 -0.008641 3.13052 12 0.1986065 0.002264 2.69412 13 0.2029240 0.010344 2.25774 14 0.2072415 0.009067 1.82825 15 0.2115591 0.000099 1.41475 16 0.2158766 -0.008038 1.01938 17 0.2201941 -0.007721 0.63533 18 0.2245117 0.000398 0.25327 19 0.2288292 0.007806 -0.12987 20 0.2331467 0.006724 -0.50761 21 0.2374643 -0.001522 -0.87106 22 0.2417818 -0.007667 -1.21931 23 0.2460993 -0.004778 -1.56039 24 0.2504169 0.003574 -1.90249 25 0.2547344 0.007280 -2.24470 26 0.2590519 0.001898 -2.57797 27 0.2633695 -0.005621 -2.89663 28 0.2676870 -0.005570 3.07745 29 0.2720045 0.001881 2.76845 30 0.2763221 0.006693 2.45747 31 0.2806396 0.002380 2.15276 32 0.2849571 -0.004975 1.86155 33 0.2892746 -0.005049 1.57987 34 0.2935922 0.002084 1.29792 35 0.2979097 0.005943 1.01342 36 0.3022272 0.000902 0.73518 37 0.3065448 -0.005407 0.47005 38 0.3108623 -0.003499 0.21258 39 0.3151798 0.003529 -0.04717 40 0.3194974 0.004735 -0.30893 41 0.3238149 -0.001616 -0.56227 42 0.3281324 -0.005329 -0.80303 43 0.3324500 -0.000555 -1.04014 44 0.3367675 0.004820 -1.28187 45 0.3410850 0.002071 -1.52254 46 0.3454026 -0.004051 -1.75138 47 0.3497201 -0.003318 -1.97061 48 0.3540376 0.002820 -2.19211 49 0.3583552 0.003822 -2.41796 50 0.3626727 -0.001904 -2.63623 51 0.3669902 -0.004386 -2.84147 52 0.3713078 0.000531 -3.04450 53 0.3756253 0.004055 3.02890 54 0.3799428 0.000075 2.82143 55 0.3842604 -0.004123 2.62787 56 0.3885779 -0.001086 2.44115 57 0.3928954 0.003477 2.24758 58 0.3972129 0.001280 2.05165 59 0.4015305 -0.003457 1.86899 60 0.4058480 -0.002004 1.69708 61 0.4101655 0.002751 1.51915 62 0.4144831 0.001921 1.33504 63 0.4188006 -0.002750 1.16315 64 0.4231181 -0.002440 1.00542 65 0.4274357 0.002024 0.84273 66 0.4317532 0.002038 0.67073 67 0.4360707 -0.002257 0.51023 68 0.4403883 -0.002524 0.36692 69 0.4447058 0.001592 0.21903 70 0.4490233 0.002044 0.05881 71 0.4533409 -0.001877 -0.08965 72 0.4576584 -0.002437 -0.21779 73 0.4619759 0.001291 -0.35110 74 0.4662935 0.001890 -0.49974 75 0.4706110 -0.001674 -0.63493 76 0.4749285 -0.002259 -0.74670 77 0.4792461 0.001202 -0.86612 78 0.4835636 0.001777 -1.00408 79 0.4878811 -0.001612 -1.12476 80 0.4921987 -0.002190 -1.21913 81 0.4965162 0.001100 -1.32596 82 0.5008337 0.001541 -1.45405 83 0.5051512 -0.001841 -1.55838 84 0.5094688 -0.002219 -1.63503 85 0.5137863 0.001247 -1.73244 86 0.5181038 0.001451 -1.85238 87 0.5224214 -0.002169 -1.93920 88 0.5267389 -0.002052 -2.00026 89 0.5310564 0.001849 -2.09364 90 0.5353740 0.001367 -2.20636 91 0.5396915 -0.002650 -2.27441 92 0.5440090 -0.001362 -2.32474 93 0.5483266 0.003008 -2.42130 ******************************************************************************** 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 0.9909041E+00 0.4658654E-02 0.1354696E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6347372E-02 0 13 2 -2 0.1622059E-03 0 17 2 -1 0.2195191E-02 0 22 2 0 0.1396627E-01 0 26 2 1 0.4196178E-01 0 30 2 2 0.5510269E-02 0 7 4 -4 0.3703528E-06 0 10 4 -3 0.1495068E-04 0 14 4 -2 0.3741249E-04 0 18 4 -1 0.5327462E-02 0 23 4 0 0.2987007E-02 0 27 4 1 0.8804265E+00 0 31 4 2 0.2714203E-01 0 34 4 3 0.4564351E-02 0 37 4 4 0.1182165E-03 0 3 6 -6 0.2030903E-08 0 5 6 -5 0.2675372E-06 0 8 6 -4 0.8088057E-08 0 11 6 -3 0.9262619E-06 0 15 6 -2 0.5188468E-06 0 19 6 -1 0.3574284E-06 0 24 6 0 0.1235696E-05 0 28 6 1 0.1330915E-03 0 32 6 2 0.3167388E-05 0 35 6 3 0.1509551E-05 0 38 6 4 0.3906794E-07 0 40 6 5 0.1631376E-05 0 42 6 6 0.8897328E-08 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 0.7229687E-17 1 0.3267731E-02 2 0.2023619E-02 3 0.9449729E-03 4 0.1078522E-03 5 0.3052194E-05 6 0.1221700E-06 7 0.2332618E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1301863E-07 1 0.1003940E-04 2 0.7727071E-04 3 0.6967475E-04 4 0.5058459E-05 5 0.8889942E-07 6 0.6024406E-07 7 0.4218535E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.6948704E-15 1 0.4539234E-03 2 0.1461424E-02 3 0.2693729E-03 4 0.1021192E-04 5 0.1943028E-06 6 0.6329929E-07 7 0.9389953E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.7206012E-16 1 0.1164222E-01 2 0.2174888E-02 3 0.1083349E-03 4 0.3875997E-04 5 0.1847285E-05 6 0.2204815E-06 7 0.1093863E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1145931E-01 1 0.1978194E-01 2 0.9547330E-02 3 0.1127225E-02 4 0.4530910E-04 5 0.6567645E-06 6 0.1354731E-07 7 0.5764751E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2337017E-16 1 0.5739656E-03 2 0.2834925E-02 3 0.1931234E-02 4 0.1680929E-03 5 0.1998542E-05 6 0.5190630E-07 7 0.3286890E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2056460E-17 1 0.3927203E-07 2 0.8911229E-07 3 0.7794471E-07 4 0.2882849E-07 5 0.1351953E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2853358E-16 1 0.4809727E-05 2 0.6903406E-05 3 0.1143159E-05 4 0.1695176E-05 5 0.3992094E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6200596E-07 1 0.1840969E-04 2 0.1672502E-04 3 0.2112704E-05 4 0.9756098E-07 5 0.5511864E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.9244749E-16 1 0.4488604E-02 2 0.8196840E-03 3 0.1426672E-04 4 0.4658385E-05 5 0.2488389E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1226419E-16 1 0.2699829E-02 2 0.2735353E-03 3 0.1230433E-04 4 0.1326684E-05 5 0.1225834E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.5753643E+00 1 0.2795411E+00 2 0.2457707E-01 3 0.9288888E-03 4 0.1452431E-04 5 0.6090259E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5693625E-17 1 0.2134338E-01 2 0.5655285E-02 3 0.1412075E-03 4 0.2132539E-05 5 0.2907411E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1119162E-15 1 0.2357750E-02 2 0.2023016E-02 3 0.1759761E-03 4 0.7235152E-05 5 0.3739122E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1893686E-06 1 0.1305060E-04 2 0.8563682E-04 3 0.1839700E-04 4 0.6211685E-06 5 0.3215086E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2688254E-17 1 0.3987274E-09 2 0.1632176E-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 -5 0 0.3098515E-07 1 0.1819846E-06 2 0.5456743E-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 -4 0 0.3478714E-17 1 0.6838726E-08 2 0.1249332E-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 -3 0 0.1083713E-16 1 0.8599204E-06 2 0.6634143E-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 -2 0 0.2645119E-08 1 0.4740945E-06 2 0.4210723E-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 0.3918117E-16 1 0.2612788E-06 2 0.9614961E-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 0.3436393E-17 1 0.8987088E-06 2 0.3369873E-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 0.7580799E-04 1 0.5588190E-04 2 0.1401582E-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 2 0 0.1165152E-17 1 0.2664097E-05 2 0.5032909E-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 3 0 0.9499551E-16 1 0.1500953E-05 2 0.8597980E-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 0.1897234E-08 1 0.3024089E-08 2 0.3414662E-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 0.3127767E-18 1 0.1587053E-05 2 0.4432247E-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 0.1454379E-16 1 0.6526879E-08 2 0.2370449E-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 = 0.9909041 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.135470 average diffraction energy (ev) = 0.004659 the reaction probability = 0.9095876D-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 0.1005610E+01 0.6576038E-02 0.1302042E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1172295E-01 0 13 2 -2 0.9795366E-03 0 17 2 -1 0.8728119E-02 0 22 2 0 0.3596772E-01 0 26 2 1 0.5793533E-01 0 30 2 2 0.9031294E-02 0 7 4 -4 0.1248069E-05 0 10 4 -3 0.4429731E-04 0 14 4 -2 0.2028890E-03 0 18 4 -1 0.1015577E-01 0 23 4 0 0.7053152E-02 0 27 4 1 0.7881486E+00 0 31 4 2 0.6185786E-01 0 34 4 3 0.1155736E-01 0 37 4 4 0.6061296E-03 0 3 6 -6 0.8366011E-08 0 5 6 -5 0.8510094E-07 0 8 6 -4 0.1577057E-07 0 11 6 -3 0.2268342E-05 0 15 6 -2 0.9687864E-06 0 19 6 -1 0.8754839E-05 0 24 6 0 0.4317693E-04 0 28 6 1 0.1380659E-02 0 32 6 2 0.1788583E-03 0 35 6 3 0.5533800E-06 0 38 6 4 0.9888615E-07 0 40 6 5 0.2155306E-05 0 42 6 6 0.9809902E-07 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 0.6465971E-16 1 0.8331733E-02 2 0.2030338E-02 3 0.9246638E-03 4 0.4026220E-03 5 0.3292779E-04 6 0.6283973E-06 7 0.3652971E-07 8 0.2365073E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1033665E-07 1 0.3930462E-04 2 0.3887897E-03 3 0.4832316E-03 4 0.6678278E-04 5 0.1333753E-05 6 0.6585533E-07 7 0.1797016E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1713741E-13 1 0.2233446E-02 2 0.5335647E-02 3 0.1089010E-02 4 0.6833965E-04 5 0.1529103E-05 6 0.6524189E-07 7 0.8247558E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.9395116E-15 1 0.2883048E-01 2 0.6312870E-02 3 0.6345776E-03 4 0.1792980E-03 5 0.1035430E-04 6 0.1001662E-06 7 0.3945056E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1547549E-01 1 0.2353240E-01 2 0.1611915E-01 3 0.2614256E-02 4 0.1877402E-03 5 0.6213381E-05 6 0.4862603E-07 7 0.3298711E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2493857E-15 1 0.1905692E-03 2 0.2673708E-02 3 0.4980066E-02 4 0.1147473E-02 5 0.3930701E-04 6 0.1571258E-06 7 0.1299285E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1146647E-15 1 0.2109794E-06 2 0.3817638E-06 3 0.2502420E-06 4 0.6955836E-07 5 0.3080440E-06 6 0.2748138E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1187356E-15 1 0.1227362E-04 2 0.2325420E-04 3 0.6254787E-05 4 0.2371117E-05 5 0.1075728E-06 6 0.3601524E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1252544E-06 1 0.5301554E-04 2 0.1249437E-03 3 0.2385591E-04 4 0.8850611E-06 5 0.5782117E-07 6 0.5646561E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1837557E-14 1 0.8969010E-02 2 0.1142826E-02 3 0.2922634E-04 4 0.1434013E-04 5 0.1205600E-06 6 0.2499213E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1908041E-15 1 0.6591881E-02 2 0.3704491E-03 3 0.7804578E-04 4 0.1267096E-04 5 0.9576618E-07 6 0.9749740E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.5074994E+00 1 0.2514139E+00 2 0.2654101E-01 3 0.2622016E-02 4 0.7198836E-04 5 0.3258172E-06 6 0.1370148E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5868318E-16 1 0.4457799E-01 2 0.1671751E-01 3 0.5614909E-03 4 0.5369888E-06 5 0.3108126E-06 6 0.1471669E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5402912E-15 1 0.2946206E-02 2 0.7171428E-02 3 0.1387549E-02 4 0.5198257E-04 5 0.1678333E-06 6 0.2188973E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1833686E-06 1 0.2308791E-04 2 0.3614157E-03 3 0.2081954E-03 4 0.1246309E-04 5 0.7479500E-06 6 0.3617796E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.7774346E-17 1 0.4083494E-09 2 0.2661673E-08 3 0.5186486E-08 4 0.1095032E-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 -5 0 0.3250402E-08 1 0.2770143E-07 2 0.4680357E-07 3 0.7041431E-08 4 0.3041007E-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 -4 0 0.2069354E-16 1 0.8143427E-08 2 0.4895059E-08 3 0.2103442E-08 4 0.6286411E-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 0.7267473E-17 1 0.1824425E-05 2 0.4179684E-06 3 0.2512859E-07 4 0.8204173E-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 0.1121521E-09 1 0.5820882E-06 2 0.2706860E-06 3 0.1101650E-06 4 0.5735035E-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 0.5729661E-17 1 0.6154035E-05 2 0.2472594E-05 3 0.1260336E-06 4 0.2176791E-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 0.6778499E-17 1 0.3620099E-04 2 0.6581827E-05 3 0.3863593E-06 4 0.7754577E-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 0.7102055E-03 1 0.6374349E-03 2 0.3206137E-04 3 0.9476242E-06 4 0.9457177E-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 2 0 0.4275045E-17 1 0.1446221E-03 2 0.3365097E-04 3 0.5755772E-06 4 0.9721441E-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 0.7489144E-17 1 0.6811634E-07 2 0.4371413E-06 3 0.4399703E-07 4 0.4125262E-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 4 0 0.2910575E-08 1 0.8486373E-08 2 0.4620825E-07 3 0.2977059E-07 4 0.1151035E-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 0.1039792E-16 1 0.1403764E-05 2 0.7082668E-06 3 0.4112905E-07 4 0.2146361E-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 0.2102682E-16 1 0.1833669E-07 2 0.2419156E-07 3 0.4935696E-07 4 0.6213803E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0056100 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.130204 average diffraction energy (ev) = 0.006576 the reaction probability = -0.5610002D-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 0.9981054E+00 0.9120981E-02 0.1254158E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.2311096E-01 0 13 2 -2 0.3262097E-02 0 17 2 -1 0.2264774E-01 0 22 2 0 0.5802291E-01 0 26 2 1 0.5877200E-01 0 30 2 2 0.1119491E-01 0 7 4 -4 0.5751436E-05 0 10 4 -3 0.1808510E-03 0 14 4 -2 0.1205214E-02 0 18 4 -1 0.1802732E-01 0 23 4 0 0.1598633E-01 0 27 4 1 0.6392835E+00 0 31 4 2 0.1050139E+00 0 34 4 3 0.2950582E-01 0 37 4 4 0.3402232E-02 0 3 6 -6 0.1827233E-07 0 5 6 -5 0.4041574E-07 0 8 6 -4 0.8098010E-07 0 11 6 -3 0.1363985E-05 0 15 6 -2 0.4211553E-05 0 19 6 -1 0.6767875E-04 0 24 6 0 0.3403416E-03 0 28 6 1 0.6549317E-02 0 32 6 2 0.1479336E-02 0 35 6 3 0.3861726E-04 0 38 6 4 0.1174172E-05 0 40 6 5 0.1484324E-05 0 42 6 6 0.1822828E-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 0.3333806E-14 1 0.1955840E-01 2 0.2605017E-02 3 0.2707275E-03 4 0.5495097E-03 5 0.1226614E-03 6 0.4605717E-05 7 0.3120984E-07 8 0.5507943E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.4408139E-07 1 0.1412460E-03 2 0.1138774E-02 3 0.1546240E-02 4 0.4131827E-03 5 0.2247207E-04 6 0.1216884E-06 7 0.1448160E-07 8 0.1538193E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2444228E-12 1 0.7582990E-02 2 0.1227276E-01 3 0.2541331E-02 4 0.2413508E-03 5 0.9017421E-05 6 0.2517270E-06 7 0.3838431E-07 8 0.2422130E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2486521E-14 1 0.4973016E-01 2 0.7112927E-02 3 0.7770547E-03 4 0.3540376E-03 5 0.4749591E-04 6 0.1182524E-05 7 0.4970354E-07 8 0.2045794E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2016583E-01 1 0.1678871E-01 2 0.1727640E-01 3 0.4003856E-02 4 0.5057777E-03 5 0.3079015E-04 6 0.6252116E-06 7 0.1705607E-07 8 0.2913855E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2249766E-14 1 0.1556164E-02 2 0.9173695E-03 3 0.5441327E-02 4 0.3019957E-02 5 0.2564766E-03 6 0.3585165E-05 7 0.3068481E-07 8 0.5762437E-09 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1415042E-14 1 0.5031352E-06 2 0.2706054E-05 3 0.1852463E-05 4 0.5091861E-06 5 0.1263526E-06 6 0.4889024E-07 7 0.5354522E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4594307E-14 1 0.2838435E-04 2 0.9646088E-04 3 0.4910010E-04 4 0.6757427E-05 5 0.1224588E-06 6 0.2417113E-07 7 0.1646268E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3175751E-06 1 0.1793269E-03 2 0.7979552E-03 3 0.2138652E-03 4 0.1359825E-04 5 0.1395128E-06 6 0.8156988E-08 7 0.3404718E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.8003619E-13 1 0.1635492E-01 2 0.1398165E-02 3 0.2185982E-03 4 0.5457985E-04 5 0.9135497E-06 6 0.1418197E-06 7 0.1405764E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.2840198E-14 1 0.1443892E-01 2 0.1077204E-02 3 0.4149552E-03 4 0.5419996E-04 5 0.1033650E-05 6 0.1058806E-07 7 0.3928673E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.4218752E+00 1 0.1892626E+00 2 0.2246027E-01 3 0.5457126E-02 4 0.2265588E-03 5 0.1808430E-05 6 0.2374049E-07 7 0.2013097E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1275868E-14 1 0.7173123E-01 2 0.3166171E-01 3 0.1612047E-02 4 0.7033804E-05 5 0.1804552E-05 6 0.3693392E-07 7 0.1583414E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2184642E-13 1 0.3630670E-02 2 0.1923762E-01 3 0.6248462E-02 4 0.3845712E-03 5 0.4428570E-05 6 0.6670564E-07 7 0.1240956E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1926845E-06 1 0.7696426E-04 2 0.1432293E-02 3 0.1678470E-02 4 0.2102762E-03 5 0.3956422E-05 6 0.7885570E-07 7 0.1630024E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1555117E-16 1 0.1500771E-08 2 0.3361415E-08 3 0.1020676E-07 4 0.2853290E-08 5 0.3500958E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.6541548E-08 1 0.1700913E-07 2 0.6364226E-08 3 0.5497316E-08 4 0.4592386E-08 5 0.4111295E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.6174188E-17 1 0.5819205E-07 2 0.5935760E-08 3 0.4440853E-08 4 0.1097514E-07 5 0.1436285E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3788205E-16 1 0.8296900E-06 2 0.4658709E-06 3 0.3116037E-07 4 0.3554799E-07 5 0.1716270E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1720172E-08 1 0.5994076E-06 2 0.3033156E-05 3 0.4637806E-06 4 0.1122904E-06 5 0.1197786E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1317028E-15 1 0.4085091E-04 2 0.2519737E-04 3 0.1501810E-05 4 0.1282366E-06 5 0.4142315E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2287980E-16 1 0.2590900E-03 2 0.7962757E-04 3 0.1579873E-05 4 0.4028635E-07 5 0.3904312E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.3415551E-02 1 0.2983097E-02 2 0.1499530E-03 3 0.4698167E-06 4 0.2450762E-06 5 0.1179096E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2334949E-16 1 0.1243025E-02 2 0.2276835E-03 3 0.8293612E-05 4 0.3195947E-06 5 0.1392809E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1614943E-15 1 0.1977403E-04 2 0.1633265E-04 3 0.2393078E-05 4 0.1136417E-06 5 0.3861267E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1717332E-07 1 0.8861761E-07 2 0.7276080E-06 3 0.2352917E-06 4 0.1021705E-06 5 0.3311016E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.4136036E-17 1 0.7193378E-06 2 0.5553531E-06 3 0.1811616E-06 4 0.2231911E-07 5 0.6151844E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1597110E-16 1 0.2817311E-07 2 0.5468483E-07 3 0.4880563E-07 4 0.4229096E-07 5 0.8328283E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9981054 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.125416 average diffraction energy (ev) = 0.009121 the reaction probability = 0.1894636D-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 0.9986605E+00 0.1234733E-01 0.1225991E+00 1 0.1346712E-09 0.8239228E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3928134E-01 0 13 2 -2 0.6631791E-02 0 17 2 -1 0.4157779E-01 0 22 2 0 0.6831483E-01 0 26 2 1 0.5493815E-01 0 30 2 2 0.1505226E-01 0 7 4 -4 0.4286754E-04 0 10 4 -3 0.7823434E-03 0 14 4 -2 0.4990203E-02 0 18 4 -1 0.3104952E-01 0 23 4 0 0.2960071E-01 0 27 4 1 0.4779804E+00 0 31 4 2 0.1295899E+00 0 34 4 3 0.5854574E-01 0 37 4 4 0.1386138E-01 0 3 6 -6 0.4371921E-07 0 5 6 -5 0.1040130E-06 0 8 6 -4 0.7988673E-07 0 11 6 -3 0.2064205E-05 0 15 6 -2 0.5340737E-04 0 19 6 -1 0.5112527E-03 0 24 6 0 0.1465287E-02 0 28 6 1 0.1792273E-01 0 32 6 2 0.6030449E-02 0 35 6 3 0.4176311E-03 0 38 6 4 0.1525205E-04 0 40 6 5 0.2048594E-05 0 42 6 6 0.4136345E-06 0 1 8 -8 0.8366534E-11 0 2 8 -7 0.2201559E-10 0 4 8 -6 0.6346812E-10 0 6 8 -5 0.2098924E-08 0 9 8 -4 0.2348440E-09 0 12 8 -3 0.2244776E-09 0 16 8 -2 0.1384534E-08 0 20 8 -1 0.2597355E-07 0 25 8 0 0.5426187E-07 0 29 8 1 0.3704477E-06 0 33 8 2 0.3548536E-07 0 36 8 3 0.1551768E-07 0 39 8 4 0.4199656E-08 0 41 8 5 0.1092030E-07 0 43 8 6 0.8841518E-09 0 44 8 7 0.5252885E-08 0 45 8 8 0.1799634E-09 1 21 0 0 0.1346712E-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 0.1770129E-13 1 0.3570065E-01 2 0.2588211E-02 3 0.2986368E-03 4 0.4515308E-03 5 0.2247696E-03 6 0.1731711E-04 7 0.2036538E-06 8 0.1846134E-07 9 0.1502754E-09 v, j, mj = 0 2 -2 0 0.2312242E-06 1 0.4766103E-03 2 0.2225539E-02 3 0.2589653E-02 4 0.1198620E-02 5 0.1376466E-03 6 0.3471755E-05 7 0.1787575E-07 8 0.2032760E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2036077E-11 1 0.1922705E-01 2 0.1782885E-01 3 0.3976322E-02 4 0.5133619E-03 5 0.3123065E-04 6 0.9433072E-06 7 0.1685971E-07 8 0.1827031E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.5040956E-14 1 0.6431256E-01 2 0.3330395E-02 3 0.3401874E-03 4 0.2329823E-03 5 0.9248811E-04 6 0.6103550E-05 7 0.1065313E-06 8 0.7357013E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2811554E-01 1 0.9624174E-02 2 0.1061022E-01 3 0.5161768E-02 4 0.1309123E-02 5 0.1139699E-03 6 0.3318600E-05 7 0.2417872E-07 8 0.6069305E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.9830528E-14 1 0.6201964E-02 2 0.5898973E-03 3 0.3788655E-02 4 0.3764698E-02 5 0.6845492E-03 6 0.2239649E-04 7 0.9947658E-07 8 0.4380927E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1370362E-13 1 0.4643301E-06 2 0.1603309E-04 3 0.2013090E-04 4 0.5900379E-05 5 0.2423820E-06 6 0.5059239E-07 7 0.4585791E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.6320578E-13 1 0.6350293E-04 2 0.4009819E-03 3 0.2858248E-03 4 0.3129582E-04 5 0.6984206E-06 6 0.3485571E-07 7 0.4635065E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.7071014E-06 1 0.5950906E-03 2 0.3400261E-02 3 0.9150407E-03 4 0.7574069E-04 5 0.3299445E-05 6 0.4448894E-07 7 0.1881981E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1306153E-11 1 0.2617893E-01 2 0.3711362E-02 3 0.1022698E-02 4 0.1320246E-03 5 0.4414542E-05 6 0.5649028E-07 7 0.3105661E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1619314E-13 1 0.2531648E-01 2 0.3082024E-02 3 0.1099811E-02 4 0.9823748E-04 5 0.4069510E-05 6 0.6099467E-07 7 0.2351142E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.3207561E+00 1 0.1253153E+00 2 0.2304253E-01 3 0.8386239E-02 4 0.4722558E-03 5 0.7883262E-05 6 0.6452704E-07 7 0.8360217E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.8598967E-14 1 0.8990072E-01 2 0.3791433E-01 3 0.1759704E-02 4 0.1005294E-04 5 0.5031107E-05 6 0.8442732E-07 7 0.8591492E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2696897E-12 1 0.6368453E-02 2 0.3530912E-01 3 0.1528274E-01 4 0.1550328E-02 5 0.3489220E-04 6 0.1909291E-06 7 0.8871953E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1884942E-06 1 0.2237155E-03 2 0.4073662E-02 3 0.7578544E-02 4 0.1901449E-02 5 0.8311360E-04 6 0.6915049E-06 7 0.1762997E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2330158E-15 1 0.3356114E-08 2 0.5785667E-08 3 0.1357599E-07 4 0.4512683E-08 5 0.1643580E-07 6 0.5295115E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.8923942E-08 1 0.2888226E-07 2 0.4549206E-07 3 0.9379760E-08 4 0.7422821E-08 5 0.3858766E-08 6 0.5343012E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1836855E-15 1 0.8244065E-08 2 0.2872347E-07 3 0.1232063E-07 4 0.1388560E-07 5 0.1660257E-07 6 0.1103951E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1262274E-14 1 0.8781787E-06 2 0.3919842E-06 3 0.7360903E-06 4 0.4764504E-07 5 0.1028562E-07 6 0.2094842E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.4273174E-08 1 0.1177480E-04 2 0.3713335E-04 3 0.4025830E-05 4 0.4012349E-06 5 0.6752695E-07 6 0.3521212E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.8673772E-14 1 0.3120425E-03 2 0.1907536E-03 3 0.8202841E-05 4 0.2263587E-06 5 0.2725131E-07 6 0.1502688E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.3530365E-15 1 0.1041809E-02 2 0.4117196E-03 3 0.1158330E-04 4 0.1159585E-06 5 0.5986886E-07 6 0.5578925E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1035369E-01 1 0.7293338E-02 2 0.2649828E-03 3 0.9433123E-05 4 0.1250950E-05 5 0.2804963E-07 6 0.8051626E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3088553E-15 1 0.5123422E-02 2 0.8787408E-03 3 0.2742298E-04 4 0.4732525E-06 5 0.3896095E-06 6 0.2225373E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.8495972E-14 1 0.1928836E-03 2 0.1975444E-03 3 0.2589371E-04 4 0.1275064E-05 5 0.3416491E-07 6 0.1068492E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.8016559E-07 1 0.1161490E-05 2 0.9504988E-05 3 0.4249832E-05 4 0.1358624E-06 5 0.1193977E-06 6 0.3105556E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.9935887E-15 1 0.6894519E-06 2 0.1042282E-05 3 0.1660778E-06 4 0.1190257E-06 5 0.3165959E-07 6 0.9648186E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3558703E-15 1 0.3749368E-07 2 0.7541241E-07 3 0.7550863E-07 4 0.6183994E-07 5 0.1632023E-06 6 0.1775758E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.9200154E-14 1 0.7847718E-11 2 0.5096149E-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 -7 0 0.2161358E-15 1 0.2041516E-10 2 0.1600211E-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 -6 0 0.3145364E-17 1 0.6273281E-10 2 0.7353076E-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 0.3355394E-09 1 0.1689294E-08 2 0.7409060E-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 -4 0 0.1314373E-16 1 0.2270646E-09 2 0.7779386E-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 -3 0 0.3788239E-16 1 0.1631782E-09 2 0.6129942E-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 -2 0 0.1834522E-09 1 0.8059693E-09 2 0.3951126E-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 0.8301329E-16 1 0.2508396E-07 2 0.8895833E-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 0 0 0.3555665E-16 1 0.4976237E-07 2 0.4499501E-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 0.1092284E-06 1 0.2554090E-06 2 0.5810257E-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 0.4141328E-17 1 0.3504235E-07 2 0.4430075E-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 3 0 0.1983011E-16 1 0.1506673E-07 2 0.4509529E-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 0.1143936E-08 1 0.2902029E-08 2 0.1536899E-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 5 0 0.1399050E-16 1 0.1078737E-07 2 0.1329239E-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 0.2687286E-16 1 0.8343843E-09 2 0.4976749E-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 7 0 0.3256520E-08 1 0.1663786E-08 2 0.3325786E-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 0.1454935E-16 1 0.1592924E-09 2 0.2067102E-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 0 0 0 0.1015902E-17 1 0.1346712E-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 = 0.9986605 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.122599 average diffraction energy (ev) = 0.012347 the reaction probability = 0.1339466D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43080789D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001902E+01 0.1633885E-01 0.1225647E+00 1 0.3072951E-06 0.4630680E-02 0.3166231E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.5287139E-01 0 13 2 -2 0.9632769E-02 0 17 2 -1 0.5825683E-01 0 22 2 0 0.6496941E-01 0 26 2 1 0.5763209E-01 0 30 2 2 0.2143983E-01 0 7 4 -4 0.2785197E-03 0 10 4 -3 0.2653231E-02 0 14 4 -2 0.1361259E-01 0 18 4 -1 0.4877991E-01 0 23 4 0 0.4232300E-01 0 27 4 1 0.3283952E+00 0 31 4 2 0.1213560E+00 0 34 4 3 0.8865450E-01 0 37 4 4 0.3593868E-01 0 3 6 -6 0.5766715E-07 0 5 6 -5 0.2096100E-06 0 8 6 -4 0.6280595E-06 0 11 6 -3 0.1634290E-04 0 15 6 -2 0.3887333E-03 0 19 6 -1 0.2440782E-02 0 24 6 0 0.4062053E-02 0 28 6 1 0.3108344E-01 0 32 6 2 0.1500048E-01 0 35 6 3 0.1942791E-02 0 38 6 4 0.1533693E-03 0 40 6 5 0.9739781E-05 0 42 6 6 0.8882019E-06 0 1 8 -8 0.3898595E-09 0 2 8 -7 0.1643640E-08 0 4 8 -6 0.7559498E-09 0 6 8 -5 0.1051361E-07 0 9 8 -4 0.6627297E-08 0 12 8 -3 0.2512982E-07 0 16 8 -2 0.8290893E-07 0 20 8 -1 0.2324125E-06 0 25 8 0 0.8294078E-06 0 29 8 1 0.4292561E-05 0 33 8 2 0.2190313E-05 0 36 8 3 0.9419355E-06 0 39 8 4 0.1323957E-06 0 41 8 5 0.5745940E-07 0 43 8 6 0.1003905E-07 0 44 8 7 0.6598256E-07 0 45 8 8 0.4913898E-08 1 21 0 0 0.8250627E-07 1 13 2 -2 0.4211522E-09 1 17 2 -1 0.1958924E-08 1 22 2 0 0.2923058E-08 1 26 2 1 0.2161763E-06 1 30 2 2 0.3309375E-08 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 0.6204776E-13 1 0.4872188E-01 2 0.2099293E-02 3 0.1128271E-02 4 0.5819490E-03 5 0.2968225E-03 6 0.4200011E-04 7 0.1163859E-05 8 0.1587882E-07 9 0.1053781E-08 v, j, mj = 0 2 -2 0 0.1256476E-05 1 0.1306421E-02 2 0.2984450E-02 3 0.3010778E-02 4 0.1909702E-02 5 0.3981742E-03 6 0.2178236E-04 7 0.1939850E-06 8 0.9878038E-08 9 0.8608849E-09 v, j, mj = 0 2 -1 0 0.1111164E-10 1 0.3662173E-01 2 0.1528087E-01 3 0.5542251E-02 4 0.7396876E-03 5 0.6925311E-04 6 0.2982508E-05 7 0.4576290E-07 8 0.7369503E-08 9 0.1041610E-08 v, j, mj = 0 2 0 0 0.3579888E-13 1 0.6278539E-01 2 0.1982871E-02 3 0.6944017E-04 4 0.5719217E-04 5 0.6041253E-04 6 0.1371251E-04 7 0.3766651E-06 8 0.9731116E-08 9 0.5477600E-09 v, j, mj = 0 2 1 0 0.3154856E-01 1 0.1307347E-01 2 0.4165633E-02 3 0.5953255E-02 4 0.2542372E-02 5 0.3362030E-03 6 0.1247777E-04 7 0.1146159E-06 8 0.9803950E-08 9 0.7583380E-09 v, j, mj = 0 2 2 0 0.2040309E-13 1 0.1251739E-01 2 0.1270713E-02 3 0.3503220E-02 4 0.3202529E-02 5 0.8890115E-03 6 0.5657514E-04 7 0.3689243E-06 8 0.1669933E-07 9 0.4293945E-09 v, j, mj = 0 4 -4 0 0.7648829E-13 1 0.2651383E-06 2 0.8223944E-04 3 0.1379197E-03 4 0.5392008E-04 5 0.4096298E-05 6 0.3423936E-07 7 0.3695885E-07 8 0.7927778E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5771162E-12 1 0.1526271E-03 2 0.1456359E-02 3 0.9432872E-03 4 0.9714182E-04 5 0.3722996E-05 6 0.8641126E-07 7 0.5183385E-08 8 0.2023527E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1309562E-05 1 0.1768224E-02 2 0.9849494E-02 3 0.1802531E-02 4 0.1753197E-03 5 0.1529886E-04 6 0.3795597E-06 7 0.1556788E-07 8 0.1311020E-07 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1006265E-10 1 0.3487014E-01 2 0.1177447E-01 3 0.1925481E-02 4 0.1987294E-03 5 0.1079516E-04 6 0.2662979E-06 7 0.2466774E-07 8 0.2783233E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4834147E-13 1 0.3353749E-01 2 0.6759346E-02 3 0.1865517E-02 4 0.1555601E-03 5 0.4816527E-05 6 0.2369734E-06 7 0.2249914E-07 8 0.8223889E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2047454E+00 1 0.8221898E-01 2 0.3239178E-01 3 0.8346641E-02 4 0.6661390E-03 5 0.2558404E-04 6 0.6870232E-06 7 0.1346672E-07 8 0.1668196E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.4677529E-13 1 0.8724955E-01 2 0.3304913E-01 3 0.9225383E-03 4 0.1328053E-03 5 0.1619726E-05 6 0.3818788E-06 7 0.7325980E-08 8 0.2819667E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2028176E-11 1 0.1386788E-01 2 0.5076884E-01 3 0.2103048E-01 4 0.2860078E-02 5 0.1262232E-03 6 0.9939114E-06 7 0.1368663E-07 8 0.1276513E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.4707107E-06 1 0.6402647E-03 2 0.8530255E-02 3 0.1800696E-01 4 0.7983521E-02 5 0.7644393E-03 6 0.1270351E-04 7 0.5988770E-07 8 0.2032399E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1283365E-14 1 0.4758079E-08 2 0.5218550E-08 3 0.2849722E-07 4 0.6877254E-08 5 0.5891687E-08 6 0.6424358E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.8448810E-07 1 0.4326986E-07 2 0.5357772E-07 3 0.1049916E-07 4 0.4612493E-08 5 0.8520462E-08 6 0.4642235E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2311487E-14 1 0.7846508E-07 2 0.1215884E-06 3 0.3233350E-06 4 0.8336284E-07 5 0.1661311E-07 6 0.4695042E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.2656931E-13 1 0.2651508E-05 2 0.4001124E-05 3 0.9102695E-05 4 0.5678521E-06 5 0.1632886E-07 6 0.3389003E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.9032192E-07 1 0.7832810E-04 2 0.2695147E-03 3 0.3840134E-04 4 0.2286422E-05 5 0.1036129E-06 6 0.8762887E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1818282E-12 1 0.1540611E-02 2 0.8631733E-03 3 0.3497715E-04 4 0.1931657E-05 5 0.7634345E-07 6 0.1216502E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2121644E-14 1 0.2943732E-02 2 0.1085104E-02 3 0.3170092E-04 4 0.1430474E-05 5 0.5952754E-07 6 0.2577669E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2172936E-01 1 0.9011076E-02 2 0.2635866E-03 3 0.7613890E-04 4 0.3221158E-05 5 0.5282124E-07 6 0.7682698E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2019560E-14 1 0.1326945E-01 2 0.1705004E-02 3 0.2446647E-04 4 0.1310226E-05 5 0.1450549E-06 6 0.1033177E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1594839E-12 1 0.8653728E-03 2 0.9274400E-03 3 0.1416396E-03 4 0.8193192E-05 5 0.1182113E-06 6 0.2755226E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1796067E-06 1 0.9917830E-05 2 0.9406503E-04 3 0.4563273E-04 4 0.3425862E-05 5 0.1109368E-06 6 0.3730409E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1855288E-13 1 0.3357159E-05 2 0.4336587E-05 3 0.1585141E-05 4 0.4252778E-06 5 0.2536942E-07 6 0.1024561E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.5328815E-14 1 0.1665771E-06 2 0.1910139E-06 3 0.1203253E-06 4 0.1764793E-06 5 0.1734141E-06 6 0.6039219E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.4636450E-12 1 0.9573930E-10 2 0.6484604E-10 3 0.2288106E-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 -7 0 0.1057657E-15 1 0.6648630E-09 2 0.4889257E-09 3 0.4898514E-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 -6 0 0.2909942E-17 1 0.2503615E-09 2 0.3652487E-09 3 0.1403396E-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 -5 0 0.4333446E-08 1 0.3296136E-08 2 0.2206219E-08 3 0.6778089E-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 0.8243900E-18 1 0.2758132E-08 2 0.1931166E-08 3 0.1937999E-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 0.1162096E-16 1 0.4798670E-08 2 0.3470671E-08 3 0.1686048E-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 -2 0 0.1947253E-08 1 0.1154531E-07 2 0.5716106E-08 3 0.6370026E-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 0.5030791E-17 1 0.7461761E-07 2 0.5510372E-07 3 0.1026912E-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 0 0 0.7347543E-17 1 0.4130354E-06 2 0.1715293E-06 3 0.2448431E-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 0.1302605E-05 1 0.2726728E-05 2 0.1256118E-06 3 0.1376172E-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 0.1368135E-16 1 0.1459578E-05 2 0.5405404E-06 3 0.1901944E-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 3 0 0.7703471E-16 1 0.4521389E-06 2 0.3828082E-06 3 0.1069884E-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 0.2036088E-07 1 0.9182844E-08 2 0.8942154E-07 3 0.1343046E-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 0.7851244E-17 1 0.3058304E-07 2 0.1314560E-07 3 0.1373077E-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 6 0 0.2310314E-17 1 0.4223482E-08 2 0.3373829E-08 3 0.2441736E-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 7 0 0.2754751E-07 1 0.2093566E-07 2 0.1434703E-07 3 0.3152354E-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 8 0 0.7781801E-17 1 0.1986505E-08 2 0.1510284E-08 3 0.1417109E-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 0.6415990E-17 1 0.6197267E-07 2 0.1882693E-07 3 0.1706668E-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 0.2448927E-09 1 0.1469013E-09 2 0.2935815E-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 0.2096474E-17 1 0.1611962E-08 2 0.3469621E-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 0.2236318E-17 1 0.2694793E-08 2 0.2282654E-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 0.2045700E-06 1 0.5554580E-08 2 0.6051779E-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 = 1 2 2 0 0.8073458E-17 1 0.2491155E-08 2 0.8182196E-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 sum of the probabilities = 1.0019027 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.122565 average diffraction energy (ev) = 0.016339 the reaction probability = -0.1902693D-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 0.1001687E+01 0.2080091E-01 0.1251942E+00 1 0.9629022E-06 0.1534122E-01 0.1912825E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.5937647E-01 0 13 2 -2 0.1089262E-01 0 17 2 -1 0.6809110E-01 0 22 2 0 0.5559077E-01 0 26 2 1 0.6343901E-01 0 30 2 2 0.2839788E-01 0 7 4 -4 0.1132264E-02 0 10 4 -3 0.6505777E-02 0 14 4 -2 0.2669516E-01 0 18 4 -1 0.6385484E-01 0 23 4 0 0.4591357E-01 0 27 4 1 0.2186725E+00 0 31 4 2 0.8998489E-01 0 34 4 3 0.1111459E+00 0 37 4 4 0.6409555E-01 0 3 6 -6 0.1147349E-06 0 5 6 -5 0.1249500E-05 0 8 6 -4 0.8090259E-05 0 11 6 -3 0.1343865E-03 0 15 6 -2 0.1774379E-02 0 19 6 -1 0.7734516E-02 0 24 6 0 0.7700776E-02 0 28 6 1 0.3892241E-01 0 32 6 2 0.2565058E-01 0 35 6 3 0.5208206E-02 0 38 6 4 0.6175432E-03 0 40 6 5 0.5563378E-04 0 42 6 6 0.3496170E-05 0 1 8 -8 0.1307141E-08 0 2 8 -7 0.4414486E-08 0 4 8 -6 0.3886798E-08 0 6 8 -5 0.3645091E-07 0 9 8 -4 0.2039387E-07 0 12 8 -3 0.9680414E-07 0 16 8 -2 0.3739902E-06 0 20 8 -1 0.1628206E-05 0 25 8 0 0.6533629E-05 0 29 8 1 0.5128851E-04 0 33 8 2 0.2330574E-04 0 36 8 3 0.3937203E-05 0 39 8 4 0.2455628E-06 0 41 8 5 0.1763899E-06 0 43 8 6 0.2993667E-07 0 44 8 7 0.9497550E-07 0 45 8 8 0.2156687E-07 1 21 0 0 0.5373684E-06 1 13 2 -2 0.6367837E-08 1 17 2 -1 0.4148040E-07 1 22 2 0 0.1173151E-06 1 26 2 1 0.1935960E-06 1 30 2 2 0.6677443E-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 0.4154036E-12 1 0.5019012E-01 2 0.5248704E-02 3 0.2041972E-02 4 0.1342542E-02 5 0.4662869E-03 6 0.8232937E-04 7 0.4491505E-05 8 0.2188612E-07 9 0.1417732E-08 v, j, mj = 0 2 -2 0 0.4385497E-05 1 0.2396042E-02 2 0.2401711E-02 3 0.3356580E-02 4 0.2005938E-02 5 0.6513914E-03 6 0.7476279E-04 7 0.1794709E-05 8 0.1526539E-07 9 0.1291569E-08 v, j, mj = 0 2 -1 0 0.4710461E-10 1 0.5116569E-01 2 0.8431170E-02 3 0.7406236E-02 4 0.9510295E-03 5 0.1274805E-03 6 0.9292222E-05 7 0.1915602E-06 8 0.5497383E-08 9 0.2832518E-08 v, j, mj = 0 2 0 0 0.1330045E-12 1 0.4618405E-01 2 0.8119054E-02 3 0.9518307E-03 4 0.2693320E-03 5 0.4939078E-04 6 0.1604723E-04 7 0.1054353E-05 8 0.1152820E-07 9 0.2045745E-08 v, j, mj = 0 2 1 0 0.2242976E-01 1 0.2534918E-01 2 0.4664080E-02 3 0.6576143E-02 4 0.3717818E-02 5 0.6649612E-03 6 0.3639940E-04 7 0.6587274E-06 8 0.8237928E-08 9 0.2024565E-08 v, j, mj = 0 2 2 0 0.4626258E-13 1 0.1700983E-01 2 0.2405461E-02 3 0.4378611E-02 4 0.3507175E-02 5 0.1002645E-02 6 0.9198109E-04 7 0.2151296E-05 8 0.1918332E-07 9 0.1011365E-08 v, j, mj = 0 4 -4 0 0.3657040E-12 1 0.6474849E-05 2 0.3508662E-03 3 0.5263895E-03 4 0.2202477E-03 5 0.2770160E-04 6 0.5374968E-06 7 0.4388162E-07 8 0.2583492E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.3474395E-11 1 0.4087241E-03 2 0.4294846E-02 3 0.1659258E-02 4 0.1321767E-03 5 0.1043986E-04 6 0.3222258E-06 7 0.7742666E-08 8 0.2556162E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2973485E-05 1 0.4746369E-02 2 0.2010075E-01 3 0.1596592E-02 4 0.2173643E-03 5 0.2941790E-04 6 0.1675965E-05 7 0.1493670E-07 8 0.6723264E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4114809E-10 1 0.3780312E-01 2 0.2425888E-01 3 0.1556431E-02 4 0.2153969E-03 5 0.2012286E-04 6 0.8675394E-06 7 0.1912795E-07 8 0.5027803E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1115182E-12 1 0.3235865E-01 2 0.1117997E-01 3 0.2041857E-02 4 0.3183102E-03 5 0.1452075E-04 6 0.2316413E-06 7 0.1766367E-07 8 0.1309070E-07 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1086106E+00 1 0.5826123E-01 2 0.4573985E-01 3 0.5355523E-02 4 0.6546677E-03 5 0.4867282E-04 6 0.1931612E-05 7 0.1522567E-07 8 0.5373117E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2070083E-12 1 0.6412314E-01 2 0.2230622E-01 3 0.2617186E-02 4 0.8830222E-03 5 0.5478326E-04 6 0.5175830E-06 7 0.2365501E-07 8 0.4456608E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1154390E-10 1 0.2713703E-01 2 0.6095066E-01 3 0.2050566E-01 4 0.2350008E-02 5 0.1991267E-03 6 0.3385318E-05 7 0.1630815E-07 8 0.7167600E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.2051077E-05 1 0.1853164E-02 2 0.1571428E-01 3 0.2736157E-01 4 0.1600572E-01 5 0.3042213E-02 6 0.1158048E-03 7 0.7416707E-06 8 0.4322750E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.9746176E-14 1 0.2256029E-07 2 0.1032305E-07 3 0.4723005E-07 4 0.9316176E-08 5 0.1564468E-07 6 0.6810140E-08 7 0.2850556E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2428886E-06 1 0.4821662E-06 2 0.3364420E-06 3 0.1405521E-06 4 0.3325118E-07 5 0.9401385E-08 6 0.3704676E-08 7 0.1093739E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1678376E-13 1 0.8243964E-06 2 0.1950941E-05 3 0.4534755E-05 4 0.7372506E-06 5 0.3498127E-07 6 0.7128263E-08 7 0.8063148E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.2829388E-12 1 0.6602527E-05 2 0.6394416E-04 3 0.6124002E-04 4 0.2500461E-05 5 0.9225159E-07 6 0.4900255E-08 7 0.2196371E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3950549E-06 1 0.3468868E-03 2 0.1270602E-02 3 0.1536191E-03 4 0.2650713E-05 5 0.2173909E-06 6 0.6427307E-08 7 0.1367440E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1679299E-11 1 0.5157364E-02 2 0.2451451E-02 3 0.1210876E-03 4 0.4381750E-05 5 0.2149576E-06 6 0.1068076E-07 7 0.6176565E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.5090159E-14 1 0.5764106E-02 2 0.1782438E-02 3 0.1461992E-03 4 0.7820207E-05 5 0.1996419E-06 6 0.1095807E-07 7 0.1348951E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.3308306E-01 1 0.4622158E-02 2 0.1009761E-02 3 0.2046945E-03 4 0.2648696E-05 5 0.6513595E-07 6 0.1007567E-07 7 0.3619474E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1136779E-13 1 0.2421717E-01 2 0.1410329E-02 3 0.1217023E-04 4 0.1028476E-04 5 0.5721330E-06 6 0.5334080E-07 7 0.5423678E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1344439E-11 1 0.2446182E-02 2 0.2400226E-02 3 0.3439783E-03 4 0.1731786E-04 5 0.4473252E-06 6 0.4832585E-07 7 0.5376637E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3354523E-06 1 0.6067363E-04 2 0.4061875E-03 3 0.1308667E-03 4 0.1809280E-04 5 0.1344386E-05 6 0.3716846E-07 7 0.5622751E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1729053E-12 1 0.1118258E-04 2 0.2752254E-04 3 0.1501308E-04 4 0.1779081E-05 5 0.1165923E-06 6 0.1245704E-07 7 0.7448096E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.5551602E-13 1 0.6720478E-06 2 0.1541117E-05 3 0.8355445E-06 4 0.1339158E-06 5 0.2315596E-06 6 0.7415069E-07 7 0.7834405E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.8005859E-11 1 0.3919968E-09 2 0.3445004E-09 3 0.1956209E-09 4 0.3670168E-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 -7 0 0.7586950E-16 1 0.2306435E-08 2 0.3037896E-09 3 0.1141570E-08 4 0.6626911E-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 0.3383029E-17 1 0.7942469E-09 2 0.1421055E-08 3 0.1196521E-08 4 0.4749748E-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 0.1310287E-07 1 0.1364961E-07 2 0.6251646E-08 3 0.1655114E-08 4 0.1791675E-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 -4 0 0.1456420E-16 1 0.4913590E-08 2 0.8182427E-08 3 0.3330000E-08 4 0.3967854E-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 0.5317295E-18 1 0.3804581E-07 2 0.1547963E-07 3 0.1717321E-07 4 0.2610549E-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 0.5172320E-08 1 0.4366837E-07 2 0.1788513E-06 3 0.1071451E-06 4 0.3915307E-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 0.1059545E-15 1 0.1024744E-05 2 0.5078811E-06 3 0.6432338E-07 4 0.3125700E-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 0.1923357E-17 1 0.5487964E-05 2 0.9026514E-06 3 0.1031487E-06 4 0.3986565E-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 0.2115370E-04 1 0.2759038E-04 2 0.2298152E-05 3 0.2283043E-06 4 0.1797455E-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 0.2858169E-16 1 0.2017792E-04 2 0.2981707E-05 3 0.1287603E-06 4 0.1735345E-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 0.3437552E-15 1 0.1456574E-05 2 0.2285913E-05 3 0.1628002E-06 4 0.3191603E-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 0.5062397E-08 1 0.3712573E-07 2 0.5777386E-07 3 0.8785546E-07 4 0.5774533E-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 0.2759356E-16 1 0.3493716E-07 2 0.7689063E-07 3 0.5103006E-07 4 0.1353203E-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 0.7516165E-17 1 0.3568063E-08 2 0.1327250E-07 3 0.2790549E-08 4 0.1030556E-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 0.4454122E-07 1 0.1369898E-07 2 0.1700617E-07 3 0.1091125E-07 4 0.8817887E-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 8 0 0.1035168E-16 1 0.3144738E-08 2 0.8985405E-08 3 0.4345378E-08 4 0.5091351E-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 0.5270227E-17 1 0.4656795E-06 2 0.5647304E-07 3 0.1124306E-07 4 0.3972840E-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 0.5228020E-09 1 0.8181692E-09 2 0.2846886E-08 3 0.2179980E-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 0.2242119E-17 1 0.1096616E-07 2 0.1414547E-07 3 0.1636876E-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 0 0 0.7048412E-17 1 0.7702819E-07 2 0.3312158E-07 3 0.7165339E-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 0.3237222E-07 1 0.6871481E-07 2 0.8246491E-07 3 0.1004406E-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 0.2453443E-17 1 0.4275930E-07 2 0.1053902E-07 3 0.1347611E-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 sum of the probabilities = 1.0016885 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.125194 average diffraction energy (ev) = 0.020801 the reaction probability = -0.1688454D-02 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 135957.6582 (a) ... Propagating the wavefunction 133817.4246 (b) Setup time 1850.3165 Saving the wave function for rerun 51.3008 Calculating averages 6.9736 Calculating and saving BK-coeffs 10.3203 Asymptotic analysis 2.2541 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 135738.5899 (a) ... FFTs along X and Y 5885.7586 Kinetic energy operation along Z 39518.7118 Kinetic energy operation along r 33880.9832 Potential energy multiplication 13508.2433 Legengre transforms 32668.2346 Shifting the wavefunction 3235.3754 Kinetic energy multiplications (xy) 671.4807 Absorbing the wavefunction 782.0157 Projection formalism 19.8525 Operations on specular grid 0.1781 ----------------------------------------------------- Sum 130170.8338 (b) ... Potential initialisation time 0.0000 Potential setup time 1818.9694 FFTs along X 3154.4884 FFTs along Y 2731.2702 Time spent on FGH for asympwf 0.4216 Ending date and time: Mon Jul 22 09:08:32 CEST 2019