Starting date and time: Tue Jul 30 15:06:11 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 20190730 at 150611.275 *** * 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: v0j6mj3-0.15eV-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: 6 * Initial rotational quantum number Mj: 3 * 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: 6 * Mj in: 3 * 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 = 6 , MjIn = 3 ... *** 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 = 0.29802322E-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 = 31 iz = 30 iz = 32 iz = 33 iz = 35 iz = 34 iz = 36 iz = 37 iz = 38 iz = 40 iz = 39 iz = 41 iz = 42 iz = 44 iz = 43 iz = 45 iz = 48 iz = 46 iz = 47 iz = 49 iz = 52 iz = 50 iz = 51 iz = 53 iz = 56 iz = 54 iz = 55 iz = 57 iz = 58 iz = 60 iz = 59 iz = 61 iz = 62 iz = 64 iz = 63 iz = 65 iz = 68 iz = 66 iz = 67 iz = 69 iz = 72 iz = 70 iz = 71 iz = 73 iz = 76 iz = 74 iz = 75 iz = 77 iz = 80 iz = 78 iz = 79 iz = 81 iz = 84 iz = 82 iz = 83 iz = 85 iz = 88 iz = 86 iz = 87 iz = 89 iz = 92 iz = 90 iz = 91 iz = 93 iz = 96 iz = 94 iz = 95 iz = 97 iz = 100 iz = 98 iz = 99 iz = 104 iz = 101 iz = 102 iz = 103 iz = 108 iz = 105 iz = 106 iz = 107 iz = 112 iz = 109 iz = 110 iz = 111 iz = 116 iz = 114 iz = 113 iz = 115 iz = 120 iz = 118 iz = 117 iz = 124 iz = 119 iz = 122 iz = 121 iz = 128 iz = 123 iz = 126 iz = 125 iz = 132 iz = 130 iz = 127 iz = 129 iz = 136 iz = 134 iz = 131 iz = 133 iz = 140 iz = 138 iz = 135 iz = 137 iz = 144 iz = 148 iz = 152 iz = 156 iz = 160 iz = 142 iz = 139 iz = 146 iz = 150 iz = 141 iz = 154 iz = 158 iz = 162 iz = 145 iz = 149 iz = 153 iz = 157 iz = 161 iz = 143 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 = 0.19378199E+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 -0.295000 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.280528 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.251716 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 -0.208825 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 -0.152233 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 -0.082430 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.000000 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.094393 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.200022 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.316113 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.441861 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.576445 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.719040 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 0.868830 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.025015 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.186821 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.353504 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.524353 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.698694 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 1.875892 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.055348 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.236505 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.418840 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.601868 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.785138 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 2.968230 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.150752 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.214430 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.228167 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.255516 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.296234 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.349961 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.416237 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.494510 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.584151 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.684470 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 0.794731 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 0.914166 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.041991 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.177414 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.319654 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.467942 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.621535 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.779720 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 1.941819 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.107188 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.275220 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.445340 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.617008 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.789708 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 2.962957 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.136298 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.309308 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.481601 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.591560 potential energy = -5.005752 rotational energy = 0.286014 vibrational energy = 0.128179 rovibrational energy = 0.414192 expectation value r = 1.504367 ******************************************************************************** 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 = 66 * initial rotational state in basis, ichn = 224 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 17886 * Index of initial rot-dif channel in basis, inchna = 12738 ******************************************************************************** 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 = 10 * 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 1.50436726 0.10000000E+01 0.50000000E+02 0.99999998 17.27377086 1.50437399 0.99999998E+00 0.10000000E+03 0.99999995 17.14754172 1.50438068 0.99999994E+00 0.15000000E+03 0.99999993 17.02131258 1.50438173 0.99999976E+00 0.20000000E+03 0.99999991 16.89508344 1.50438138 0.99999849E+00 0.25000000E+03 0.99999989 16.76885430 1.50437984 0.99998978E+00 0.30000000E+03 0.99999986 16.64262516 1.50437388 0.99993922E+00 0.35000000E+03 0.99999984 16.51639602 1.50436764 0.99969714E+00 0.40000000E+03 0.99999982 16.39016687 1.50437357 0.99874779E+00 0.45000000E+03 0.99999979 16.26393773 1.50438167 0.99569662E+00 0.50000000E+03 0.99999977 16.13770858 1.50438202 0.98760709E+00 0.55000000E+03 0.99999975 16.01147941 1.50438098 0.96972245E+00 0.60000000E+03 0.99999972 15.88525016 1.50437909 0.93629604E+00 0.65000000E+03 0.99999970 15.75902072 1.50437369 0.88265980E+00 0.70000000E+03 0.99999968 15.63279086 1.50436819 0.80756257E+00 0.75000000E+03 0.99999966 15.50656013 1.50437313 0.71431848E+00 0.80000000E+03 0.99999963 15.38032789 1.50438267 0.61002994E+00 0.85000000E+03 0.99999961 15.25409318 1.50438223 0.50340977E+00 0.90000000E+03 0.99999959 15.12785481 1.50438057 0.40241928E+00 0.95000000E+03 0.99999956 15.00161134 1.50437838 0.31270922E+00 0.10000000E+04 0.99999954 14.87536121 1.50437345 0.23716171E+00 0.10500000E+04 0.99999952 14.74910281 1.50436871 0.17627129E+00 0.11000000E+04 0.99999949 14.62283452 1.50437305 0.12891000E+00 0.11500000E+04 0.99999947 14.49655481 1.50438309 0.93104743E-01 0.12000000E+04 0.99999945 14.37026219 1.50438310 0.66633360E-01 0.12500000E+04 0.99999943 14.24395527 1.50437997 0.47394701E-01 0.13000000E+04 0.99999940 14.11763265 1.50437825 0.33589138E-01 0.13500000E+04 0.99999938 13.99129296 1.50437425 0.23771123E-01 0.14000000E+04 0.99999936 13.86493471 1.50437108 0.16830002E-01 0.14500000E+04 0.99999933 13.73855630 1.50437667 0.11939068E-01 0.15000000E+04 0.99999931 13.61215593 1.50438904 0.84968604E-02 0.15500000E+04 0.99999929 13.48573156 1.50439348 0.60728884E-02 0.16000000E+04 0.99999926 13.35928082 1.50439347 0.43625351E-02 0.16500000E+04 0.99999924 13.23280102 1.50439894 0.31518916E-02 0.17000000E+04 0.99999922 13.10628909 1.50440363 0.22914444E-02 0.17500000E+04 0.99999920 12.97974156 1.50441205 0.16769322E-02 0.18000000E+04 0.99999917 12.85315456 1.50443015 0.12356808E-02 0.18500000E+04 0.99999915 12.72652387 1.50445699 0.91698012E-03 0.19000000E+04 0.99999913 12.59984490 1.50447901 0.68536680E-03 0.19500000E+04 0.99999910 12.47311277 1.50449620 0.51596012E-03 0.20000000E+04 0.99999908 12.34632232 1.50452116 0.39123483E-03 0.20500000E+04 0.99999906 12.21946819 1.50454781 0.29879155E-03 0.21000000E+04 0.99999903 12.09254484 1.50457804 0.22981288E-03 0.21500000E+04 0.99999901 11.96554658 1.50461797 0.17799602E-03 0.22000000E+04 0.99999899 11.83846761 1.50466611 0.13881045E-03 0.22500000E+04 0.99999897 11.71130207 1.50470965 0.10898056E-03 0.23000000E+04 0.99999894 11.58404397 1.50474653 0.86124785E-04 0.23500000E+04 0.99999892 11.45668730 1.50478978 0.68500098E-04 0.24000000E+04 0.99999890 11.32922595 1.50483621 0.54823663E-04 0.24500000E+04 0.99999887 11.20165379 1.50488315 0.44145486E-04 0.25000000E+04 0.99999885 11.07396462 1.50493937 0.35757856E-04 0.25500000E+04 0.99999883 10.94615223 1.50500128 0.29130468E-04 0.26000000E+04 0.99999880 10.81821043 1.50505904 0.23863667E-04 0.26500000E+04 0.99999878 10.69013307 1.50510840 0.19654310E-04 0.27000000E+04 0.99999876 10.56191413 1.50516248 0.16272087E-04 0.27500000E+04 0.99999874 10.43354777 1.50522218 0.13539852E-04 0.28000000E+04 0.99999871 10.30502846 1.50528097 0.11321342E-04 0.28500000E+04 0.99999869 10.17635110 1.50534862 0.95110076E-05 0.29000000E+04 0.99999867 10.04751115 1.50542224 0.80266534E-05 0.29500000E+04 0.99999864 9.91850482 1.50549282 0.68037150E-05 0.30000000E+04 0.99999862 9.78932929 1.50555592 0.57920147E-05 0.30500000E+04 0.99999860 9.65998295 1.50562435 0.49512622E-05 0.31000000E+04 0.99999857 9.53046564 1.50570230 0.42495994E-05 0.31500000E+04 0.99999855 9.40077900 1.50578256 0.36615783E-05 0.32000000E+04 0.99999853 9.27092680 1.50587327 0.31668019E-05 0.32500000E+04 0.99999850 9.14091530 1.50597597 0.27488592E-05 0.33000000E+04 0.99999848 9.01075368 1.50608077 0.23944794E-05 0.33500000E+04 0.99999846 8.88045447 1.50618696 0.20928713E-05 0.34000000E+04 0.99999843 8.75003408 1.50630586 0.18352286E-05 0.34500000E+04 0.99999841 8.61951323 1.50644787 0.16143605E-05 0.35000000E+04 0.99999839 8.48891758 1.50660734 0.14243960E-05 0.35500000E+04 0.99999836 8.35827819 1.50679158 0.12602856E-05 0.36000000E+04 0.99999834 8.22763215 1.50700970 0.11185136E-05 0.36500000E+04 0.99999831 8.09702317 1.50725374 0.99547353E-06 0.37000000E+04 0.99999829 7.96650210 1.50752773 0.88833500E-06 0.37500000E+04 0.99999827 7.83612755 1.50784574 0.79473325E-06 0.38000000E+04 0.99999824 7.70596641 1.50822439 0.71271482E-06 0.38500000E+04 0.99999821 7.57609435 1.50866343 0.64066764E-06 0.39000000E+04 0.99999819 7.44659629 1.50917070 0.57724365E-06 0.39500000E+04 0.99999816 7.31756679 1.50976091 0.52109113E-06 0.40000000E+04 0.99999812 7.18911034 1.51043186 0.47164489E-06 0.40500000E+04 0.99999809 7.06134161 1.51118667 0.42784082E-06 0.41000000E+04 0.99999804 6.93438556 1.51204140 0.38893358E-06 0.41500000E+04 0.99999797 6.80837744 1.51301033 0.35426580E-06 0.42000000E+04 0.99999789 6.68346262 1.51409458 0.32327259E-06 0.42500000E+04 0.99999776 6.55979639 1.51529156 0.29549804E-06 0.43000000E+04 0.99999758 6.43754347 1.51660893 0.27059341E-06 0.43500000E+04 0.99999733 6.31687757 1.51803829 0.24808335E-06 0.44000000E+04 0.99999696 6.19798064 1.51956688 0.22810223E-06 0.44500000E+04 0.99999644 6.08104211 1.52119574 0.21015897E-06 0.45000000E+04 0.99999572 5.96625797 1.52292111 0.19396265E-06 0.45500000E+04 0.99999472 5.85382971 1.52472895 0.17925916E-06 0.46000000E+04 0.99999337 5.74396319 1.52659631 0.16586030E-06 0.46500000E+04 0.99999158 5.63686740 1.52850850 0.15363875E-06 0.47000000E+04 0.99998924 5.53275314 1.53044276 0.14250084E-06 0.47500000E+04 0.99998624 5.43183174 1.53236842 0.13236223E-06 0.48000000E+04 0.99998245 5.33431354 1.53426682 0.12314077E-06 0.48500000E+04 0.99997776 5.24040649 1.53612198 0.11475962E-06 0.49000000E+04 0.99997203 5.15031465 1.53791096 0.10714540E-06 0.49500000E+04 0.99996515 5.06423660 1.53960838 0.10001447E-06 0.50000000E+04 0.99995704 4.98236399 1.54119599 0.93696055E-07 0.50500000E+04 0.99994761 4.90487999 1.54265944 0.87892275E-07 0.51000000E+04 0.99993682 4.83195796 1.54397897 0.82520140E-07 0.51500000E+04 0.99992467 4.76376010 1.54514413 0.77519023E-07 0.52000000E+04 0.99991117 4.70043633 1.54615010 0.72854365E-07 0.52500000E+04 0.99989639 4.64212335 1.54698643 0.68508864E-07 0.53000000E+04 0.99988043 4.58894381 1.54764083 0.64470966E-07 0.53500000E+04 0.99986340 4.54100575 1.54810519 0.60726504E-07 0.54000000E+04 0.99984545 4.49840204 1.54837904 0.57260507E-07 0.54500000E+04 0.99982673 4.46120999 1.54846290 0.54054690E-07 0.55000000E+04 0.99980741 4.42949092 1.54836604 0.50898431E-07 0.55500000E+04 0.99978763 4.40328986 1.54810757 0.48163263E-07 0.56000000E+04 0.99976756 4.38263529 1.54770510 0.45614282E-07 0.56500000E+04 0.99974733 4.36753905 1.54717166 0.43238340E-07 0.57000000E+04 0.99972710 4.35799655 1.54651696 0.41024856E-07 0.57500000E+04 0.99970701 4.35398716 1.54574781 0.38948146E-07 0.58000000E+04 0.99968720 4.35547493 1.54486667 0.37017398E-07 0.58500000E+04 0.99966780 4.36240950 1.54387699 0.35222070E-07 0.59000000E+04 0.99964898 4.37472708 1.54279120 0.33552975E-07 0.59500000E+04 0.99963088 4.39235140 1.54162734 0.32054097E-07 0.60000000E+04 0.99961364 4.41519461 1.54040622 0.30615328E-07 0.60500000E+04 0.99959740 4.44315824 1.53914899 0.29158658E-07 0.61000000E+04 0.99958227 4.47613407 1.53787110 0.27918242E-07 0.61500000E+04 0.99956834 4.51400514 1.53657754 0.26750399E-07 0.62000000E+04 0.99955568 4.55664677 1.53526450 0.25335528E-07 0.62500000E+04 0.99954431 4.60392756 1.53392990 0.24117437E-07 0.63000000E+04 0.99953422 4.65571028 1.53257922 0.23404053E-07 0.63500000E+04 0.99952537 4.71185254 1.53122733 0.21874072E-07 0.64000000E+04 0.99951768 4.77220745 1.52989617 0.20661681E-07 0.64500000E+04 0.99951108 4.83662426 1.52860566 0.21196628E-07 0.65000000E+04 0.99950545 4.90494905 1.52736383 0.20589441E-07 0.65500000E+04 0.99950069 4.97702568 1.52616375 0.18310611E-07 0.66000000E+04 0.99949668 5.05269678 1.52499133 0.19920638E-07 0.66500000E+04 0.99949332 5.13180473 1.52383707 0.24204160E-07 0.67000000E+04 0.99949050 5.21419244 1.52270384 0.23657952E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.67500000E+04 0.99948814 5.29970403 1.52160773 0.24047615E-07 0.68000000E+04 0.99948614 5.38818528 1.52056875 0.36879511E-07 0.68500000E+04 0.99948444 5.47948404 1.51959748 0.52819473E-07 0.69000000E+04 0.99948297 5.57345068 1.51868750 0.60340181E-07 0.69500000E+04 0.99948169 5.66993850 1.51781980 0.77715528E-07 0.70000000E+04 0.99948053 5.76880420 1.51697634 0.12184395E-06 0.70500000E+04 0.99947945 5.86990828 1.51615193 0.17238913E-06 0.71000000E+04 0.99947841 5.97311530 1.51535731 0.21471900E-06 0.71500000E+04 0.99947734 6.07829411 1.51461124 0.27990049E-06 0.72000000E+04 0.99947617 6.18531794 1.51392633 0.39180851E-06 0.72500000E+04 0.99947483 6.29406445 1.51329920 0.52236470E-06 0.73000000E+04 0.99947318 6.40441580 1.51271242 0.65248565E-06 0.73500000E+04 0.99947108 6.51625865 1.51214709 0.82727652E-06 0.74000000E+04 0.99946829 6.62948411 1.51159556 0.10945905E-05 0.74500000E+04 0.99946453 6.74398763 1.51106522 0.14383126E-05 0.75000000E+04 0.99945940 6.85966879 1.51057165 0.18397971E-05 0.75500000E+04 0.99945235 6.97643098 1.51012589 0.23699914E-05 0.76000000E+04 0.99944270 7.09418104 1.50972463 0.31487967E-05 0.76500000E+04 0.99942953 7.21282884 1.50935146 0.42314442E-05 0.77000000E+04 0.99941169 7.33228684 1.50898878 0.56136557E-05 0.77500000E+04 0.99938771 7.45246959 1.50863026 0.73649050E-05 0.78000000E+04 0.99935576 7.57329327 1.50828394 0.96853313E-05 0.78500000E+04 0.99931359 7.69467517 1.50796493 0.12783367E-04 0.79000000E+04 0.99925848 7.81653315 1.50768353 0.16736365E-04 0.79500000E+04 0.99918714 7.93878523 1.50743626 0.21535185E-04 0.80000000E+04 0.99909572 8.06134916 1.50720748 0.27264369E-04 0.80500000E+04 0.99897973 8.18414211 1.50698091 0.34181536E-04 0.81000000E+04 0.99883403 8.30708057 1.50675166 0.42588549E-04 0.81500000E+04 0.99865279 8.43008033 1.50652840 0.52664252E-04 0.82000000E+04 0.99842953 8.55305665 1.50632565 0.64496693E-04 0.82500000E+04 0.99815714 8.67592451 1.50615261 0.78325861E-04 0.83000000E+04 0.99782791 8.79859905 1.50600548 0.94788593E-04 0.83500000E+04 0.99743358 8.92099605 1.50586949 0.11499059E-03 0.84000000E+04 0.99696542 9.04303242 1.50573027 0.14042750E-03 0.84500000E+04 0.99641429 9.16462681 1.50558499 0.17290822E-03 0.85000000E+04 0.99577075 9.28570021 1.50544354 0.21461325E-03 0.85500000E+04 0.99502511 9.40617655 1.50531994 0.26827050E-03 0.86000000E+04 0.99416761 9.52598335 1.50522175 0.33729021E-03 0.86500000E+04 0.99318844 9.64505233 1.50514391 0.42568396E-03 0.87000000E+04 0.99207793 9.76332006 1.50507165 0.53769183E-03 0.87500000E+04 0.99082664 9.88072850 1.50499192 0.67724244E-03 0.88000000E+04 0.98942545 9.99722538 1.50490383 0.84753666E-03 0.88500000E+04 0.98786565 10.11276442 1.50481873 0.10509441E-02 0.89000000E+04 0.98613894 10.22730519 1.50475059 0.12891132E-02 0.89500000E+04 0.98423739 10.34081260 1.50470546 0.15630529E-02 0.90000000E+04 0.98215330 10.45325595 1.50467667 0.18729960E-02 0.90500000E+04 0.97987908 10.56460760 1.50464861 0.22181096E-02 0.91000000E+04 0.97740692 10.67484139 1.50460843 0.25964140E-02 0.91500000E+04 0.97472859 10.78393095 1.50455625 0.30051189E-02 0.92000000E+04 0.97183516 10.89184809 1.50450456 0.34412864E-02 0.92500000E+04 0.96871684 10.99856161 1.50446791 0.39025711E-02 0.93000000E+04 0.96536287 11.10403666 1.50445237 0.43877211E-02 0.93500000E+04 0.96176158 11.20823467 1.50445146 0.48967170E-02 0.94000000E+04 0.95790051 11.31111401 1.50445047 0.54306847E-02 0.94500000E+04 0.95376667 11.41263113 1.50443765 0.59916438E-02 0.95000000E+04 0.94934692 11.51274223 1.50441367 0.65821418E-02 0.95500000E+04 0.94462833 11.61140508 1.50439019 0.72048837E-02 0.96000000E+04 0.93959867 11.70858098 1.50437921 0.78623521E-02 0.96500000E+04 0.93424683 11.80423659 1.50438332 0.85564257E-02 0.97000000E+04 0.92856322 11.89834557 1.50439379 0.92880663E-02 0.97500000E+04 0.92254014 11.99088990 1.50439660 0.10057008E-01 0.98000000E+04 0.91617205 12.08186082 1.50438378 0.10861510E-01 0.98500000E+04 0.90945573 12.17125918 1.50436172 0.11698253E-01 0.99000000E+04 0.90239035 12.25909541 1.50434725 0.12562404E-01 0.99500000E+04 0.89497738 12.34538887 1.50435433 0.13447891E-01 0.10000000E+05 0.88722040 12.43016672 1.50438290 0.14347974E-01 0.10050000E+05 0.87912485 12.51346245 1.50441808 0.15255930E-01 0.10100000E+05 0.87069762 12.59531401 1.50443890 0.16165678E-01 0.10150000E+05 0.86194676 12.67576200 1.50443246 0.17072166E-01 0.10200000E+05 0.85288102 12.75484778 1.50440444 0.17971380E-01 0.10250000E+05 0.84350964 12.83261195 1.50437578 0.18860103E-01 0.10300000E+05 0.83384210 12.90909315 1.50436754 0.19735602E-01 0.10350000E+05 0.82388800 12.98432743 1.50438691 0.20595344E-01 0.10400000E+05 0.81365713 13.05834807 1.50442345 0.21436886E-01 0.10450000E+05 0.80315952 13.13118593 1.50445610 0.22257938E-01 0.10500000E+05 0.79240564 13.20287025 1.50446709 0.23056447E-01 0.10550000E+05 0.78140659 13.27342958 1.50445469 0.23830692E-01 0.10600000E+05 0.77017433 13.34289294 1.50443363 0.24579342E-01 0.10650000E+05 0.75872180 13.41129080 1.50442272 0.25301479E-01 0.10700000E+05 0.74706301 13.47865602 1.50443163 0.25996605E-01 0.10750000E+05 0.73521312 13.54502435 1.50445549 0.26664560E-01 0.10800000E+05 0.72318833 13.61043478 1.50447854 0.27305286E-01 0.10850000E+05 0.71100585 13.67492953 1.50448511 0.27918579E-01 0.10900000E+05 0.69868374 13.73855380 1.50447209 0.28503846E-01 0.10950000E+05 0.68624073 13.80135536 1.50445172 0.29060025E-01 0.11000000E+05 0.67369613 13.86338399 1.50444161 0.29585773E-01 0.11050000E+05 0.66106955 13.92469082 1.50445222 0.30079815E-01 0.11100000E+05 0.64838081 13.98532761 1.50448012 0.30541236E-01 0.11150000E+05 0.63564969 14.04534598 1.50450933 0.30969550E-01 0.11200000E+05 0.62289573 14.10479664 1.50452095 0.31364570E-01 0.11250000E+05 0.61013809 14.16372864 1.50450719 0.31726259E-01 0.11300000E+05 0.59739537 14.22218870 1.50447776 0.32054647E-01 0.11350000E+05 0.58468542 14.28022067 1.50445233 0.32349830E-01 0.11400000E+05 0.57202532 14.33786512 1.50444752 0.32612071E-01 0.11450000E+05 0.55943124 14.39515919 1.50446717 0.32841879E-01 0.11500000E+05 0.54691844 14.45213661 1.50449938 0.33039940E-01 0.11550000E+05 0.53450132 14.50882800 1.50452341 0.33206962E-01 0.11600000E+05 0.52219339 14.56526121 1.50452425 0.33343550E-01 0.11650000E+05 0.51000738 14.62146187 1.50450329 0.33450156E-01 0.11700000E+05 0.49795526 14.67745383 1.50447526 0.33527073E-01 0.11750000E+05 0.48604826 14.73325966 1.50445788 0.33574472E-01 0.11800000E+05 0.47429690 14.78890092 1.50446168 0.33592561E-01 0.11850000E+05 0.46271095 14.84439835 1.50448303 0.33581788E-01 0.11900000E+05 0.45129945 14.89977186 1.50450566 0.33542943E-01 0.11950000E+05 0.44007061 14.95504043 1.50451293 0.33477079E-01 0.12000000E+05 0.42903181 15.01022187 1.50450011 0.33385299E-01 0.12050000E+05 0.41818955 15.06533250 1.50447583 0.33268514E-01 0.12100000E+05 0.40754940 15.12038691 1.50445544 0.33127283E-01 0.12150000E+05 0.39711606 15.17539767 1.50445235 0.32961901E-01 0.12200000E+05 0.38689334 15.23037516 1.50446857 0.32772699E-01 0.12250000E+05 0.37688423 15.28532743 1.50449174 0.32560343E-01 0.12300000E+05 0.36709092 15.34026019 1.50450449 0.32325933E-01 0.12350000E+05 0.35751493 15.39517683 1.50449738 0.32070848E-01 0.12400000E+05 0.34815710 15.45007842 1.50447356 0.31796467E-01 0.12450000E+05 0.33901769 15.50496384 1.50444576 0.31503916E-01 0.12500000E+05 0.33009638 15.55982978 1.50443021 0.31193969E-01 0.12550000E+05 0.32139232 15.61467075 1.50443622 0.30867142E-01 0.12600000E+05 0.31290416 15.66947908 1.50445841 0.30523887E-01 0.12650000E+05 0.30463006 15.72424487 1.50448125 0.30164780E-01 0.12700000E+05 0.29656770 15.77895599 1.50449026 0.29790620E-01 0.12750000E+05 0.28871438 15.83359808 1.50447905 0.29402421E-01 0.12800000E+05 0.28106699 15.88815473 1.50445197 0.29001334E-01 0.12850000E+05 0.27362213 15.94260764 1.50442373 0.28588514E-01 0.12900000E+05 0.26637611 15.99693695 1.50441057 0.28164980E-01 0.12950000E+05 0.25932506 16.05112157 1.50441789 0.27731535E-01 0.13000000E+05 0.25246492 16.10513962 1.50443833 0.27288781E-01 0.13050000E+05 0.24579151 16.15896874 1.50445881 0.26837224E-01 0.13100000E+05 0.23930057 16.21258644 1.50446678 0.26377420E-01 0.13150000E+05 0.23298771 16.26597021 1.50445610 0.25910095E-01 0.13200000E+05 0.22684853 16.31909768 1.50443251 0.25436156E-01 0.13250000E+05 0.22087852 16.37194661 1.50440995 0.24956610E-01 0.13300000E+05 0.21507317 16.42449483 1.50439915 0.24472452E-01 0.13350000E+05 0.20942792 16.47672023 1.50440284 0.23984591E-01 0.13400000E+05 0.20393821 16.52860072 1.50441788 0.23493827E-01 0.13450000E+05 0.19859949 16.58011428 1.50443539 0.23000871E-01 0.13500000E+05 0.19340725 16.63123906 1.50444366 0.22506395E-01 0.13550000E+05 0.18835703 16.68195349 1.50443709 0.22011088E-01 0.13600000E+05 0.18344444 16.73223647 1.50441996 0.21515675E-01 0.13650000E+05 0.17866517 16.78206747 1.50440087 0.21020904E-01 0.13700000E+05 0.17401502 16.83142676 1.50438870 0.20527507E-01 0.13750000E+05 0.16948987 16.88029554 1.50439082 0.20036188E-01 0.13800000E+05 0.16508573 16.92865599 1.50440630 0.19547620E-01 0.13850000E+05 0.16079869 16.97649143 1.50442358 0.19062446E-01 0.13900000E+05 0.15662501 17.02378635 1.50443042 0.18581270E-01 0.13950000E+05 0.15256103 17.07052637 1.50442314 0.18104643E-01 0.14000000E+05 0.14860324 17.11669827 1.50440582 0.17633062E-01 0.14050000E+05 0.14474823 17.16228995 1.50438811 0.17166964E-01 0.14100000E+05 0.14099274 17.20729030 1.50438219 0.16706732E-01 0.14150000E+05 0.13733362 17.25168924 1.50439235 0.16252700E-01 0.14200000E+05 0.13376784 17.29547759 1.50440916 0.15805174E-01 0.14250000E+05 0.13029249 17.33864708 1.50441918 0.15364460E-01 0.14300000E+05 0.12690476 17.38119032 1.50441645 0.14930862E-01 0.14350000E+05 0.12360196 17.42310079 1.50440325 0.14504668E-01 0.14400000E+05 0.12038153 17.46437286 1.50438815 0.14086110E-01 0.14450000E+05 0.11724100 17.50500176 1.50438302 0.13675351E-01 0.14500000E+05 0.11417799 17.54498354 1.50439203 0.13272495E-01 0.14550000E+05 0.11119024 17.58431506 1.50440542 0.12877617E-01 0.14600000E+05 0.10827558 17.62299389 1.50441066 0.12490794E-01 0.14650000E+05 0.10543193 17.66101828 1.50440472 0.12112119E-01 0.14700000E+05 0.10265730 17.69838710 1.50439284 0.11741693E-01 0.14750000E+05 0.09994977 17.73509977 1.50438378 0.11379605E-01 0.14800000E+05 0.09730751 17.77115632 1.50438612 0.11025918E-01 0.14850000E+05 0.09472879 17.80655733 1.50439901 0.10680664E-01 0.14900000E+05 0.09221190 17.84130396 1.50440921 0.10343833E-01 0.14950000E+05 0.08975526 17.87539797 1.50440575 0.10015373E-01 0.15000000E+05 0.08735732 17.90884174 1.50439210 0.96951970E-02 0.15050000E+05 0.08501661 17.94163822 1.50437964 0.93832174E-02 0.15100000E+05 0.08273172 17.97379098 1.50437768 0.90793594E-02 0.15150000E+05 0.08050131 18.00530412 1.50438959 0.87835551E-02 0.15200000E+05 0.07832407 18.03618228 1.50440745 0.84957277E-02 0.15250000E+05 0.07619877 18.06643059 1.50441435 0.82157838E-02 0.15300000E+05 0.07412421 18.09605464 1.50440211 0.79436149E-02 0.15350000E+05 0.07209924 18.12506047 1.50438141 0.76790973E-02 0.15400000E+05 0.07012275 18.15345453 1.50436906 0.74220917E-02 0.15450000E+05 0.06819369 18.18124369 1.50437357 0.71724515E-02 0.15500000E+05 0.06631103 18.20843520 1.50439269 0.69300374E-02 0.15550000E+05 0.06447377 18.23503668 1.50441311 0.66947235E-02 0.15600000E+05 0.06268096 18.26105616 1.50441645 0.64663878E-02 0.15650000E+05 0.06093168 18.28650195 1.50439815 0.62449003E-02 0.15700000E+05 0.05922503 18.31138273 1.50437446 0.60301240E-02 0.15750000E+05 0.05756015 18.33570743 1.50436442 0.58219193E-02 0.15800000E+05 0.05593617 18.35948526 1.50437369 0.56201459E-02 0.15850000E+05 0.05435229 18.38272561 1.50439531 0.54246621E-02 0.15900000E+05 0.05280770 18.40543808 1.50441380 0.52353332E-02 0.15950000E+05 0.05130162 18.42763240 1.50441276 0.50520367E-02 0.16000000E+05 0.04983329 18.44931843 1.50439226 0.48746526E-02 0.16050000E+05 0.04840194 18.47050611 1.50437158 0.47030468E-02 0.16100000E+05 0.04700685 18.49120544 1.50436764 0.45370709E-02 0.16150000E+05 0.04564729 18.51142646 1.50438021 0.43765762E-02 0.16200000E+05 0.04432255 18.53117918 1.50439832 0.42214236E-02 0.16250000E+05 0.04303194 18.55047362 1.50440860 0.40714764E-02 0.16300000E+05 0.04177476 18.56931969 1.50440152 0.39265923E-02 0.16350000E+05 0.04055033 18.58772725 1.50438311 0.37866303E-02 0.16400000E+05 0.03935798 18.60570600 1.50437232 0.36514593E-02 0.16450000E+05 0.03819706 18.62326555 1.50437854 0.35209511E-02 0.16500000E+05 0.03706690 18.64041533 1.50439287 0.33949645E-02 0.16550000E+05 0.03596686 18.65716459 1.50440215 0.32733462E-02 0.16600000E+05 0.03489630 18.67352244 1.50439958 0.31559504E-02 0.16650000E+05 0.03385458 18.68949780 1.50438575 0.30426512E-02 0.16700000E+05 0.03284109 18.70509937 1.50437207 0.29333324E-02 0.16750000E+05 0.03185521 18.72033569 1.50437400 0.28278680E-02 0.16800000E+05 0.03089633 18.73521506 1.50439119 0.27261206E-02 0.16850000E+05 0.02996384 18.74974561 1.50440681 0.26279559E-02 0.16900000E+05 0.02905716 18.76393523 1.50440762 0.25332552E-02 0.16950000E+05 0.02817569 18.77779161 1.50439352 0.24419103E-02 0.17000000E+05 0.02731885 18.79132226 1.50437313 0.23538126E-02 0.17050000E+05 0.02648607 18.80453443 1.50436150 0.22688507E-02 0.17100000E+05 0.02567679 18.81743522 1.50437165 0.21869173E-02 0.17150000E+05 0.02489045 18.83003148 1.50439727 0.21079137E-02 0.17200000E+05 0.02412650 18.84232990 1.50441671 0.20317438E-02 0.17250000E+05 0.02338441 18.85433695 1.50441588 0.19583061E-02 0.17300000E+05 0.02266364 18.86605892 1.50439640 0.18874952E-02 0.17350000E+05 0.02196366 18.87750191 1.50436960 0.18192143E-02 0.17400000E+05 0.02128397 18.88867186 1.50435350 0.17533851E-02 0.17450000E+05 0.02062405 18.89957454 1.50436332 0.16899421E-02 0.17500000E+05 0.01998342 18.91021557 1.50439320 0.16288152E-02 0.17550000E+05 0.01936158 18.92060044 1.50441964 0.15699188E-02 0.17600000E+05 0.01875805 18.93073449 1.50442533 0.15131584E-02 0.17650000E+05 0.01817237 18.94062296 1.50440788 0.14584474E-02 0.17700000E+05 0.01760406 18.95027096 1.50437632 0.14057166E-02 0.17750000E+05 0.01705268 18.95968349 1.50435072 0.13549101E-02 0.17800000E+05 0.01651779 18.96886545 1.50435227 0.13059723E-02 0.17850000E+05 0.01599894 18.97782166 1.50438101 0.12588417E-02 0.17900000E+05 0.01549572 18.98655686 1.50441478 0.12134531E-02 0.17950000E+05 0.01500769 18.99507568 1.50443213 0.11697439E-02 0.18000000E+05 0.01453445 19.00338267 1.50442322 0.11276552E-02 0.18050000E+05 0.01407561 19.01148230 1.50439077 0.10871267E-02 0.18100000E+05 0.01363076 19.01937896 1.50435491 0.10480933E-02 0.18150000E+05 0.01319952 19.02707698 1.50434356 0.10104901E-02 0.18200000E+05 0.01278151 19.03458063 1.50436581 0.97426276E-03 0.18250000E+05 0.01237638 19.04189410 1.50440399 0.93937223E-03 0.18300000E+05 0.01198374 19.04902154 1.50443365 0.90578512E-03 0.18350000E+05 0.01160326 19.05596702 1.50443682 0.87345887E-03 0.18400000E+05 0.01123458 19.06273455 1.50440815 0.84233651E-03 0.18450000E+05 0.01087738 19.06932806 1.50436548 0.81235732E-03 0.18500000E+05 0.01053132 19.07575143 1.50434144 0.78347190E-03 0.18550000E+05 0.01019607 19.08200849 1.50435362 0.75564628E-03 0.18600000E+05 0.00987134 19.08810298 1.50439077 0.72885223E-03 0.18650000E+05 0.00955680 19.09403859 1.50442856 0.70305460E-03 0.18700000E+05 0.00925216 19.09981892 1.50444378 0.67820819E-03 0.18750000E+05 0.00895713 19.10544751 1.50442362 0.65426542E-03 0.18800000E+05 0.00867143 19.11092779 1.50438097 0.63118649E-03 0.18850000E+05 0.00839477 19.11626311 1.50434847 0.60894279E-03 0.18900000E+05 0.00812689 19.12145678 1.50434872 0.58751209E-03 0.18950000E+05 0.00786752 19.12651198 1.50437787 0.56687098E-03 0.19000000E+05 0.00761641 19.13143186 1.50441670 0.54699133E-03 0.19050000E+05 0.00737330 19.13621947 1.50444186 0.52784237E-03 0.19100000E+05 0.00713795 19.14087780 1.50443472 0.50939455E-03 0.19150000E+05 0.00691013 19.14540974 1.50439998 0.49161999E-03 0.19200000E+05 0.00668961 19.14981811 1.50436480 0.47448897E-03 0.19250000E+05 0.00647615 19.15410563 1.50435259 0.45796779E-03 0.19300000E+05 0.00626955 19.15827495 1.50436747 0.44202303E-03 0.19350000E+05 0.00606959 19.16232864 1.50440000 0.42663088E-03 0.19400000E+05 0.00587605 19.16626918 1.50443188 0.41178302E-03 0.19450000E+05 0.00568875 19.17009894 1.50444047 0.39748225E-03 0.19500000E+05 0.00550749 19.17382022 1.50441976 0.38372932E-03 0.19550000E+05 0.00533207 19.17743516 1.50438737 0.37051033E-03 0.19600000E+05 0.00516231 19.18094582 1.50436439 0.35779401E-03 0.19650000E+05 0.00499804 19.18435412 1.50436217 0.34553978E-03 0.19700000E+05 0.00483907 19.18766189 1.50438303 0.33371027E-03 0.19750000E+05 0.00468525 19.19087084 1.50441686 0.32228049E-03 0.19800000E+05 0.00453640 19.19398260 1.50443975 0.31124004E-03 0.19850000E+05 0.00439236 19.19699870 1.50443555 0.30058882E-03 0.19900000E+05 0.00425299 19.19992062 1.50441123 0.29032940E-03 0.19950000E+05 0.00411813 19.20274982 1.50438312 0.28045959E-03 0.20000000E+05 0.00398764 19.20548769 1.50436604 0.27096852E-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 -0.005002 2.09367 2 0.1554312 -0.019117 1.54910 3 0.1597487 -0.020536 1.02771 4 0.1640662 -0.010960 0.51932 5 0.1683837 0.002522 0.01454 6 0.1727013 0.011775 -0.49055 7 0.1770188 0.012237 -0.99122 8 0.1813363 0.005140 -1.47678 9 0.1856539 -0.003887 -1.93917 10 0.1899714 -0.008736 -2.37953 11 0.1942889 -0.006731 -2.80705 12 0.1986065 -0.000103 3.05060 13 0.2029240 0.005847 2.62247 14 0.2072415 0.006665 2.19785 15 0.2115591 0.002080 1.78839 16 0.2158766 -0.003745 1.39951 17 0.2201941 -0.005615 1.02510 18 0.2245117 -0.001926 0.65331 19 0.2288292 0.003613 0.27736 20 0.2331467 0.005349 -0.09716 21 0.2374643 0.001441 -0.45789 22 0.2417818 -0.003877 -0.80010 23 0.2460993 -0.004643 -1.13211 24 0.2504169 0.000023 -1.46628 25 0.2547344 0.004559 -1.80529 26 0.2590519 0.003426 -2.13822 27 0.2633695 -0.001932 -2.45405 28 0.2676870 -0.004617 -2.75611 29 0.2720045 -0.001110 -3.05789 30 0.2763221 0.003866 2.91668 31 0.2806396 0.003506 2.61041 32 0.2849571 -0.001672 2.31996 33 0.2892746 -0.004337 2.04397 34 0.2935922 -0.000710 1.76807 35 0.2979097 0.003827 1.48424 36 0.3022272 0.002517 1.20285 37 0.3065448 -0.002635 0.93792 38 0.3108623 -0.003759 0.68575 39 0.3151798 0.000815 0.43021 40 0.3194974 0.003863 0.16628 41 0.3238149 0.000600 -0.09130 42 0.3281324 -0.003640 -0.33099 43 0.3324500 -0.001969 -0.56315 44 0.3367675 0.002781 -0.80414 45 0.3410850 0.002703 -1.05043 46 0.3454026 -0.001986 -1.28312 47 0.3497201 -0.003301 -1.49978 48 0.3540376 0.000900 -1.71878 49 0.3583552 0.003239 -1.94953 50 0.3626727 -0.000342 -2.17539 51 0.3669902 -0.003482 -2.38194 52 0.3713078 -0.000676 -2.58260 53 0.3756253 0.002929 -2.79612 54 0.3799428 0.000847 -3.01352 55 0.3842604 -0.003012 3.07061 56 0.3885779 -0.001573 2.88451 57 0.3928954 0.002393 2.68749 58 0.3972129 0.001514 2.47985 59 0.4015305 -0.002406 2.28771 60 0.4058480 -0.001911 2.11380 61 0.4101655 0.001959 1.93161 62 0.4144831 0.001779 1.73379 63 0.4188006 -0.001988 1.54858 64 0.4231181 -0.002044 1.38563 65 0.4274357 0.001524 1.21638 66 0.4317532 0.001599 1.02745 67 0.4360707 -0.001905 0.84943 68 0.4403883 -0.002050 0.69705 69 0.4447058 0.001275 0.53857 70 0.4490233 0.001331 0.35648 71 0.4533409 -0.001861 0.18591 72 0.4576584 -0.001775 0.04446 73 0.4619759 0.001313 -0.10532 74 0.4662935 0.001119 -0.28261 75 0.4706110 -0.001721 -0.44447 76 0.4749285 -0.001204 -0.57422 77 0.4792461 0.001572 -0.71858 78 0.4835636 0.000924 -0.89401 79 0.4878811 -0.001556 -1.04549 80 0.4921987 -0.000585 -1.16354 81 0.4965162 0.001708 -1.30750 82 0.5008337 0.000528 -1.48294 83 0.5051512 -0.001446 -1.62004 84 0.5094688 0.000032 -1.72744 85 0.5137863 0.001775 -1.87793 86 0.5181038 0.000198 -2.05207 87 0.5224214 -0.001038 -2.16889 88 0.5267389 0.000929 -2.26997 89 0.5310564 0.002073 -2.43388 90 0.5353740 0.000348 -2.59696 91 0.5396915 0.000078 -2.68607 92 0.5440090 0.002472 -2.78831 93 0.5483266 0.003047 -2.96496 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43844175D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9933538E+00 0.7511784E-02 0.2936596E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.4308596E-04 0 21 2 -2 0.1544153E-05 0 26 2 -1 0.2146292E-04 0 32 2 0 0.5946463E-04 0 37 2 1 0.2999725E-03 0 42 2 2 0.1631142E-03 0 13 4 -4 0.2098032E-07 0 17 4 -3 0.1073071E-06 0 22 4 -2 0.8600896E-06 0 27 4 -1 0.3945544E-05 0 33 4 0 0.6231664E-04 0 38 4 1 0.6707817E-03 0 43 4 2 0.4328153E-02 0 47 4 3 0.2389690E-02 0 51 4 4 0.3039686E-03 0 7 6 -6 0.1751710E-09 0 10 6 -5 0.1812186E-08 0 14 6 -4 0.4753432E-08 0 18 6 -3 0.3364892E-06 0 23 6 -2 0.9064645E-07 0 28 6 -1 0.1580963E-04 0 34 6 0 0.7039560E-04 0 39 6 1 0.4599796E-02 0 44 6 2 0.3741308E-01 0 48 6 3 0.8752868E+00 0 52 6 4 0.6327704E-01 0 55 6 5 0.4252635E-02 0 58 6 6 0.8921130E-04 0 3 8 -8 0.2776151E-16 0 5 8 -7 0.9051069E-17 0 8 8 -6 0.2766852E-14 0 11 8 -5 0.8136098E-17 0 15 8 -4 0.1431115E-19 0 19 8 -3 0.1557328E-09 0 24 8 -2 0.1195202E-17 0 29 8 -1 0.2779310E-17 0 35 8 0 0.2134551E-09 0 40 8 1 0.1232645E-17 0 45 8 2 0.1957275E-18 0 49 8 3 0.8624823E-07 0 53 8 4 0.8553605E-18 0 56 8 5 0.1982310E-17 0 59 8 6 0.9415061E-09 0 61 8 7 0.1542863E-16 0 63 8 8 0.5588768E-17 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.0000000E+00 1 21 2 -2 0.0000000E+00 1 26 2 -1 0.0000000E+00 1 32 2 0 0.0000000E+00 1 37 2 1 0.0000000E+00 1 42 2 2 0.0000000E+00 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.8413136E-07 1 0.2546690E-05 2 0.2752499E-04 3 0.1077631E-04 4 0.1670155E-05 5 0.3445187E-06 6 0.9936673E-07 7 0.2934204E-07 8 0.1045489E-07 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1216266E-15 1 0.2090119E-08 2 0.2140204E-06 3 0.7353162E-06 4 0.4294908E-06 5 0.7152477E-07 6 0.7344359E-07 7 0.1163296E-07 8 0.6634498E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2828867E-15 1 0.4315589E-06 2 0.8792046E-05 3 0.1024261E-04 4 0.1682149E-05 5 0.1991651E-06 6 0.8189966E-07 7 0.2847199E-07 8 0.5017839E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.7002222E-07 1 0.2408000E-05 2 0.3208447E-04 3 0.2077316E-04 4 0.2704785E-05 5 0.1235406E-05 6 0.1634932E-06 7 0.1056799E-07 8 0.1472633E-07 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.6426060E-15 1 0.9833511E-04 2 0.1313781E-03 3 0.5505069E-04 4 0.1355629E-04 5 0.1573692E-05 6 0.5439919E-07 7 0.2376247E-07 8 0.5417973E-09 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2109187E-18 1 0.1002630E-03 2 0.5201193E-04 3 0.8035676E-05 4 0.1441814E-05 5 0.1271576E-05 6 0.8229448E-07 7 0.3718688E-08 8 0.4200112E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.6083802E-16 1 0.3558557E-09 2 0.1290936E-08 3 0.1264798E-08 4 0.1497764E-08 5 0.4260300E-08 6 0.3987176E-08 7 0.8323494E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1414639E-08 1 0.1887558E-07 2 0.1183015E-07 3 0.1765278E-07 4 0.1067791E-07 5 0.1441256E-07 6 0.1799416E-07 7 0.1444934E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8934023E-16 1 0.5467643E-07 2 0.2733338E-06 3 0.3886195E-06 4 0.7386677E-07 5 0.2203930E-07 6 0.3042393E-07 7 0.1712995E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4419499E-15 1 0.5962155E-06 2 0.2008850E-05 3 0.7709367E-06 4 0.2669087E-06 5 0.2457479E-06 6 0.5281320E-07 7 0.4071965E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4388488E-07 1 0.3037185E-05 2 0.3982071E-04 3 0.1607850E-04 4 0.3056571E-05 5 0.1907122E-06 6 0.7141490E-07 7 0.1765968E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2813492E-14 1 0.2521301E-03 2 0.3425776E-03 3 0.7029829E-04 4 0.5434884E-05 5 0.2667263E-06 6 0.1585964E-07 7 0.5828198E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1048979E-16 1 0.2191739E-02 2 0.1786477E-02 3 0.3378729E-03 4 0.1159417E-04 5 0.4431733E-06 6 0.2174580E-07 7 0.4779910E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.8536423E-03 1 0.4575616E-03 2 0.6848869E-03 3 0.3435542E-03 4 0.4848789E-04 5 0.1494239E-05 6 0.5986028E-07 7 0.3292827E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.4487847E-16 1 0.6386756E-04 2 0.3257176E-04 3 0.1597928E-03 4 0.4612290E-04 5 0.1585820E-05 6 0.2685824E-07 7 0.8967753E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.5210877E-13 1 0.2424874E-11 2 0.5256545E-11 3 0.7186091E-11 4 0.2316725E-10 5 0.1370842E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1540718E-17 1 0.1216311E-09 2 0.1649310E-10 3 0.1172939E-09 4 0.7031779E-09 5 0.8535896E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1430500E-17 1 0.1415177E-08 2 0.1898857E-08 3 0.5593565E-09 4 0.3284949E-09 5 0.5515457E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.6015901E-07 1 0.3254304E-07 2 0.1542272E-06 3 0.1218218E-07 4 0.5952314E-07 5 0.1785464E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.4859207E-17 1 0.1148914E-07 2 0.4385364E-07 3 0.1697365E-07 4 0.1557499E-07 5 0.2755046E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2417778E-16 1 0.3912318E-05 2 0.8954593E-05 3 0.1122530E-05 4 0.1678443E-05 5 0.1417498E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1649741E-06 1 0.2349093E-04 2 0.3907603E-04 3 0.7013663E-05 4 0.6010516E-06 5 0.4894419E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5068471E-16 1 0.3076291E-02 2 0.1429914E-02 3 0.8726352E-04 4 0.6238681E-05 5 0.8925152E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1291442E-17 1 0.2690231E-01 2 0.1002004E-01 3 0.4846768E-03 4 0.5994614E-05 5 0.6574964E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.3587701E+00 1 0.4500014E+00 2 0.6486434E-01 3 0.1632617E-02 4 0.1821640E-04 5 0.2127287E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1925626E-16 1 0.3748509E-01 2 0.2409265E-01 3 0.1681244E-02 4 0.1793201E-04 5 0.1262865E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1185254E-15 1 0.9115268E-03 2 0.2869309E-02 3 0.4566390E-03 4 0.1484165E-04 5 0.3183567E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1421434E-06 1 0.4736401E-05 2 0.5852710E-04 3 0.2456090E-04 4 0.1050958E-05 5 0.1937999E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.2776151E-16 1 0.0000000E+00 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 v, j, mj = 0 8 -7 0 0.9051069E-17 1 0.0000000E+00 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 v, j, mj = 0 8 -6 0 0.2766852E-14 1 0.0000000E+00 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 v, j, mj = 0 8 -5 0 0.8136098E-17 1 0.0000000E+00 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 v, j, mj = 0 8 -4 0 0.1431115E-19 1 0.0000000E+00 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 v, j, mj = 0 8 -3 0 0.1557328E-09 1 0.0000000E+00 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 v, j, mj = 0 8 -2 0 0.1195202E-17 1 0.0000000E+00 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 v, j, mj = 0 8 -1 0 0.2779310E-17 1 0.0000000E+00 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 v, j, mj = 0 8 0 0 0.2134551E-09 1 0.0000000E+00 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 v, j, mj = 0 8 1 0 0.1232645E-17 1 0.0000000E+00 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 v, j, mj = 0 8 2 0 0.1957275E-18 1 0.0000000E+00 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 v, j, mj = 0 8 3 0 0.8624823E-07 1 0.0000000E+00 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 v, j, mj = 0 8 4 0 0.8553605E-18 1 0.0000000E+00 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 v, j, mj = 0 8 5 0 0.1982310E-17 1 0.0000000E+00 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 v, j, mj = 0 8 6 0 0.9415061E-09 1 0.0000000E+00 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 v, j, mj = 0 8 7 0 0.1542863E-16 1 0.0000000E+00 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 v, j, mj = 0 8 8 0 0.5588768E-17 1 0.0000000E+00 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 = 0.9933538 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.293660 average diffraction energy (ev) = 0.007512 the reaction probability = 0.6646177D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43272747D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002502E+01 0.1106585E-01 0.2915209E+00 1 0.3633971E-07 0.9410259E-02 0.7898071E-03 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.1965249E-03 0 21 2 -2 0.1060421E-04 0 26 2 -1 0.1291594E-03 0 32 2 0 0.2665317E-03 0 37 2 1 0.8812396E-03 0 42 2 2 0.5153287E-03 0 13 4 -4 0.6784786E-07 0 17 4 -3 0.7282055E-06 0 22 4 -2 0.9010212E-05 0 27 4 -1 0.3548710E-04 0 33 4 0 0.3581143E-03 0 38 4 1 0.2845942E-02 0 43 4 2 0.9522174E-02 0 47 4 3 0.5832731E-02 0 51 4 4 0.9749032E-03 0 7 6 -6 0.5622434E-09 0 10 6 -5 0.2426352E-08 0 14 6 -4 0.8558126E-08 0 18 6 -3 0.3860627E-06 0 23 6 -2 0.3022160E-06 0 28 6 -1 0.4035591E-04 0 34 6 0 0.3624883E-03 0 39 6 1 0.9568270E-02 0 44 6 2 0.7951303E-01 0 48 6 3 0.7451376E+00 0 52 6 4 0.1301967E+00 0 55 6 5 0.1540817E-01 0 58 6 6 0.6725274E-03 0 3 8 -8 0.1340628E-12 0 5 8 -7 0.1363350E-11 0 8 8 -6 0.7624163E-11 0 11 8 -5 0.2503321E-10 0 15 8 -4 0.1161227E-08 0 19 8 -3 0.7545277E-08 0 24 8 -2 0.1044223E-08 0 29 8 -1 0.4032589E-07 0 35 8 0 0.9583956E-07 0 40 8 1 0.9774961E-06 0 45 8 2 0.1480017E-05 0 49 8 3 0.1575281E-04 0 53 8 4 0.3407579E-05 0 56 8 5 0.1261129E-05 0 59 8 6 0.9653195E-07 0 61 8 7 0.4160031E-06 0 63 8 8 0.8172211E-08 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.3567661E-07 1 21 2 -2 0.1672232E-11 1 26 2 -1 0.1144428E-11 1 32 2 0 0.1401403E-09 1 37 2 1 0.7905365E-10 1 42 2 2 0.4410894E-09 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1097247E-06 1 0.1540689E-04 2 0.1490053E-03 3 0.2954976E-04 4 0.1885270E-05 5 0.3832187E-06 6 0.1539497E-06 7 0.1236750E-07 8 0.1364647E-07 9 0.4763449E-08 v, j, mj = 0 2 -2 0 0.1821440E-14 1 0.2728059E-07 2 0.2074592E-05 3 0.5478253E-05 4 0.2424773E-05 5 0.4703988E-06 6 0.9502396E-07 7 0.2831665E-07 8 0.5320023E-08 9 0.2472951E-09 v, j, mj = 0 2 -1 0 0.6089671E-14 1 0.3651570E-05 2 0.6093624E-04 3 0.5624721E-04 4 0.7358911E-05 5 0.8244683E-06 6 0.1131062E-06 7 0.1752847E-07 8 0.1005153E-07 9 0.3595013E-09 v, j, mj = 0 2 0 0 0.1853197E-06 1 0.1122906E-04 2 0.1608955E-03 3 0.7933053E-04 4 0.1127922E-04 5 0.3232499E-05 6 0.3628155E-06 7 0.1134442E-07 8 0.5244742E-08 9 0.1154270E-09 v, j, mj = 0 2 1 0 0.5047916E-14 1 0.4153257E-03 2 0.3275104E-03 3 0.1015579E-03 4 0.3265005E-04 5 0.4041448E-05 6 0.1422593E-06 7 0.8253160E-08 8 0.3498514E-08 9 0.1888294E-09 v, j, mj = 0 2 2 0 0.3840880E-15 1 0.2694199E-03 2 0.1988880E-03 3 0.4312518E-04 4 0.2810685E-05 5 0.8615819E-06 6 0.2080140E-06 7 0.7976394E-08 8 0.7323035E-08 9 0.4048623E-10 v, j, mj = 0 4 -4 0 0.4420678E-15 1 0.5351667E-08 2 0.8645613E-08 3 0.1627780E-07 4 0.8477834E-08 5 0.4029409E-08 6 0.1073146E-07 7 0.1200394E-07 8 0.2330136E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2570276E-07 1 0.8797568E-07 2 0.1407462E-06 3 0.2996378E-06 4 0.1294617E-06 5 0.2025057E-07 6 0.1487050E-07 7 0.8447585E-08 8 0.1112717E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2057081E-15 1 0.2407098E-06 2 0.2903142E-05 3 0.5090925E-05 4 0.6693875E-06 5 0.6496849E-07 6 0.2340272E-07 7 0.1739802E-07 8 0.2775391E-09 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.9648338E-14 1 0.3430642E-05 2 0.1447182E-04 3 0.1454086E-04 4 0.2747002E-05 5 0.2341974E-06 6 0.5348554E-07 7 0.8166433E-08 8 0.9224087E-09 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.7088006E-07 1 0.2751551E-04 2 0.2017644E-03 3 0.1112951E-03 4 0.1660999E-04 5 0.7988107E-06 6 0.3963145E-07 7 0.1913433E-07 8 0.8835070E-09 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.6470606E-13 1 0.9341712E-03 2 0.1459184E-02 3 0.4127228E-03 4 0.3858382E-04 5 0.1203528E-05 6 0.5413521E-07 7 0.1682736E-07 8 0.5606956E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2445863E-15 1 0.4504887E-02 2 0.4096810E-02 3 0.8775191E-03 4 0.4206376E-04 5 0.8543253E-06 6 0.3110969E-07 7 0.7578738E-08 8 0.1751923E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2791760E-02 1 0.9264816E-03 2 0.9708756E-03 3 0.9020026E-03 4 0.2279667E-03 5 0.1344931E-04 6 0.1814135E-06 7 0.1236437E-07 8 0.1836433E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.6999693E-15 1 0.5195020E-03 2 0.9227288E-04 3 0.2076336E-03 4 0.1438018E-03 5 0.1146549E-04 6 0.2106854E-06 7 0.1474460E-07 8 0.1999645E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.5567512E-12 1 0.4277180E-11 2 0.4141293E-11 3 0.5528162E-11 4 0.3287675E-10 5 0.3518415E-09 6 0.1630218E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1424988E-16 1 0.3651337E-10 2 0.2211989E-09 3 0.3334393E-09 4 0.7200320E-09 5 0.7148324E-09 6 0.4003357E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.5486044E-16 1 0.8016990E-09 2 0.2574100E-08 3 0.1118333E-08 4 0.1359843E-08 5 0.2097468E-08 6 0.6066822E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3059099E-07 1 0.2892326E-07 2 0.2131827E-06 3 0.4865777E-07 4 0.5278358E-07 5 0.1030902E-07 6 0.1615416E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.4233148E-16 1 0.6798769E-07 2 0.1716994E-06 3 0.1761406E-07 4 0.2073811E-07 5 0.2039157E-07 6 0.3785208E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4367476E-15 1 0.9489376E-05 2 0.2465672E-04 3 0.4350625E-05 4 0.1805323E-05 5 0.5160115E-07 6 0.2263756E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2458476E-06 1 0.8869202E-04 2 0.2251069E-03 3 0.4637734E-04 4 0.1733510E-05 5 0.2962960E-06 6 0.3642336E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5208668E-14 1 0.5030605E-02 2 0.4084170E-02 3 0.4378688E-03 4 0.1556233E-04 5 0.4808485E-07 6 0.1571540E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1144387E-15 1 0.5311451E-01 2 0.2487594E-01 3 0.1495157E-02 4 0.2717214E-04 5 0.2440371E-06 6 0.7679299E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2370679E+00 1 0.4221148E+00 2 0.8233702E-01 3 0.3493264E-02 4 0.1235687E-03 5 0.8460152E-06 6 0.1634630E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1268962E-15 1 0.5683236E-01 2 0.6530377E-01 3 0.7887977E-02 4 0.1717026E-03 5 0.8419850E-06 6 0.6476982E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3550480E-14 1 0.5808883E-03 2 0.1057627E-01 3 0.4046058E-02 4 0.2041086E-03 5 0.7826923E-06 6 0.6234070E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1958391E-06 1 0.2281779E-05 2 0.2995408E-03 3 0.3398355E-03 4 0.3023211E-04 5 0.4166647E-06 6 0.2475422E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.2834680E-16 1 0.1781390E-13 2 0.9924817E-13 3 0.1697242E-13 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 0.3299990E-17 1 0.3897277E-12 2 0.9062972E-12 3 0.6732208E-13 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 0.2233045E-13 1 0.2792288E-11 2 0.4289856E-11 3 0.5196893E-12 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 0.9724394E-16 1 0.2837331E-11 2 0.1069132E-10 3 0.1150446E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.3448208E-17 1 0.7296735E-09 2 0.2806637E-09 3 0.1508902E-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 -3 0 0.1415801E-08 1 0.2091639E-08 2 0.3927858E-08 3 0.1099788E-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 -2 0 0.3302254E-17 1 0.1509148E-09 2 0.6178636E-09 3 0.2754446E-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 -1 0 0.1418129E-16 1 0.3485932E-07 2 0.4659244E-08 3 0.8073256E-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 0 0 0.7037220E-08 1 0.2042117E-07 2 0.5248478E-07 3 0.1589638E-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 0.1565480E-16 1 0.8804029E-06 2 0.7087043E-07 3 0.2622274E-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 0.3248792E-17 1 0.7389871E-06 2 0.7063066E-06 3 0.3472335E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.9356072E-05 1 0.5662142E-05 2 0.7085206E-06 3 0.2607533E-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 4 0 0.2077570E-17 1 0.2239118E-05 2 0.1103723E-05 3 0.6473760E-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 0.3221214E-16 1 0.7240377E-06 2 0.4862119E-06 3 0.5087984E-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 0.2001239E-08 1 0.5328048E-07 2 0.2385814E-07 3 0.1739209E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1466586E-16 1 0.3315580E-06 2 0.8051785E-07 3 0.3927160E-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 0.2730498E-16 1 0.3805895E-09 2 0.3733986E-08 3 0.4057636E-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 0.2183001E-09 1 0.3292843E-07 2 0.2529883E-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 0.2742874E-17 1 0.1672230E-11 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 v, j, mj = 1 2 -1 0 0.2578141E-18 1 0.1144428E-11 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 v, j, mj = 1 2 0 0 0.1216065E-09 1 0.1853382E-10 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 v, j, mj = 1 2 1 0 0.8873747E-17 1 0.7905364E-10 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 v, j, mj = 1 2 2 0 0.5326751E-18 1 0.4410894E-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 = 1.0025019 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.291521 average diffraction energy (ev) = 0.011066 the reaction probability = -0.2501916D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42701318D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9975963E+00 0.1554960E-01 0.2876660E+00 1 0.4274802E-06 0.2765645E-01 0.3561648E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.7065845E-03 0 21 2 -2 0.4643785E-04 0 26 2 -1 0.5169400E-03 0 32 2 0 0.7420913E-03 0 37 2 1 0.2217352E-02 0 42 2 2 0.1053024E-02 0 13 4 -4 0.3625658E-06 0 17 4 -3 0.6630130E-05 0 22 4 -2 0.7694028E-04 0 27 4 -1 0.2669061E-03 0 33 4 0 0.1497580E-02 0 38 4 1 0.7964388E-02 0 43 4 2 0.1600334E-01 0 47 4 3 0.1111658E-01 0 51 4 4 0.2469961E-02 0 7 6 -6 0.1518414E-08 0 10 6 -5 0.5265710E-08 0 14 6 -4 0.2848430E-07 0 18 6 -3 0.9279139E-06 0 23 6 -2 0.2037003E-05 0 28 6 -1 0.1414011E-03 0 34 6 0 0.1579146E-02 0 39 6 1 0.1968212E-01 0 44 6 2 0.1334149E+00 0 48 6 3 0.5446406E+00 0 52 6 4 0.1969841E+00 0 55 6 5 0.5013605E-01 0 58 6 6 0.6117697E-02 0 3 8 -8 0.5449143E-11 0 5 8 -7 0.1252046E-10 0 8 8 -6 0.3543586E-10 0 11 8 -5 0.5749001E-09 0 15 8 -4 0.3993411E-08 0 19 8 -3 0.3256755E-07 0 24 8 -2 0.1350727E-07 0 29 8 -1 0.9746426E-07 0 35 8 0 0.2662665E-06 0 40 8 1 0.3535316E-05 0 45 8 2 0.2016192E-04 0 49 8 3 0.1401984E-03 0 53 8 4 0.4016251E-04 0 56 8 5 0.6741563E-05 0 59 8 6 0.1612098E-06 0 61 8 7 0.6905142E-06 0 63 8 8 0.8098640E-07 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.7572250E-07 1 21 2 -2 0.2345745E-08 1 26 2 -1 0.2945025E-08 1 32 2 0 0.1710973E-07 1 37 2 1 0.1033430E-06 1 42 2 2 0.2260142E-06 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2659682E-06 1 0.6832397E-04 2 0.5709505E-03 3 0.6341887E-04 4 0.3071319E-05 5 0.3435519E-06 6 0.1544634E-06 7 0.3518110E-07 8 0.1795023E-07 9 0.2736595E-08 v, j, mj = 0 2 -2 0 0.1227483E-13 1 0.9281500E-07 2 0.1372651E-04 3 0.2451833E-04 4 0.6107329E-05 5 0.1793890E-05 6 0.1714728E-06 7 0.2182041E-07 8 0.3881236E-08 9 0.1799721E-08 v, j, mj = 0 2 -1 0 0.5915467E-13 1 0.2009814E-04 2 0.2987974E-03 3 0.1810689E-03 4 0.1463597E-04 5 0.2118287E-05 6 0.1589482E-06 7 0.4665760E-07 8 0.1119432E-07 9 0.4513973E-08 v, j, mj = 0 2 0 0 0.2726777E-06 1 0.4330540E-04 2 0.5312055E-03 3 0.1451315E-03 4 0.1622666E-04 5 0.5258211E-05 6 0.6594166E-06 7 0.2350814E-07 8 0.6457614E-08 9 0.2025337E-08 v, j, mj = 0 2 1 0 0.1110077E-13 1 0.1292654E-02 2 0.7558377E-03 3 0.1099237E-03 4 0.4944485E-04 5 0.8984860E-05 6 0.4679315E-06 7 0.3372506E-07 8 0.4497201E-08 9 0.6745843E-09 v, j, mj = 0 2 2 0 0.2096304E-14 1 0.4977812E-03 2 0.4662754E-03 3 0.7216644E-04 4 0.1504174E-04 5 0.1531134E-05 6 0.2074298E-06 7 0.1116477E-07 8 0.8180258E-08 9 0.9755753E-09 v, j, mj = 0 4 -4 0 0.4393650E-14 1 0.3844495E-07 2 0.3986747E-07 3 0.1455264E-06 4 0.9471160E-07 5 0.2226917E-07 6 0.6225314E-08 7 0.7478373E-08 8 0.8042565E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2007083E-06 1 0.2096170E-06 2 0.1162068E-05 3 0.3578989E-05 4 0.1379106E-05 5 0.6907585E-07 6 0.1630309E-07 7 0.7932060E-08 8 0.6331687E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.4742255E-14 1 0.8110074E-06 2 0.2412775E-04 3 0.4544769E-04 4 0.6119103E-05 5 0.3979833E-06 6 0.2363935E-07 7 0.8379777E-08 8 0.4721196E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1354276E-12 1 0.1068035E-04 2 0.1030937E-03 3 0.1330061E-03 4 0.1905964E-04 5 0.9992127E-06 6 0.5553293E-07 7 0.6151240E-08 8 0.5394116E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6759071E-07 1 0.1378006E-03 2 0.8230474E-03 3 0.4732378E-03 4 0.6032481E-04 5 0.3000087E-05 6 0.8770716E-07 7 0.1129830E-07 8 0.2709514E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.6928770E-12 1 0.2519235E-02 2 0.4191483E-02 3 0.1148445E-02 4 0.1015946E-03 5 0.3529291E-05 6 0.7367450E-07 7 0.1692217E-07 8 0.1022604E-07 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2277398E-14 1 0.8145192E-02 2 0.6602364E-02 3 0.1193753E-02 4 0.5674842E-04 5 0.5093925E-05 6 0.1692413E-06 7 0.1333685E-07 8 0.4167848E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5965519E-02 1 0.1694713E-02 2 0.7286819E-03 3 0.1866587E-02 4 0.7867948E-03 5 0.7262180E-04 6 0.1616622E-05 7 0.4183290E-07 8 0.7185174E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.7025111E-14 1 0.1564214E-02 2 0.6240866E-03 3 0.1459172E-03 4 0.1228319E-03 5 0.1248608E-04 6 0.4055887E-06 7 0.1159953E-07 8 0.8452307E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.4107805E-11 1 0.1734022E-10 2 0.1651511E-09 3 0.2108188E-10 4 0.1741109E-09 5 0.3720269E-09 6 0.5300276E-09 7 0.2345674E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.4893100E-15 1 0.8561436E-09 2 0.5647313E-09 3 0.5940782E-09 4 0.8740734E-09 5 0.9468082E-09 6 0.1291582E-08 7 0.1382928E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.7451613E-15 1 0.1086626E-07 2 0.3701644E-08 3 0.2461026E-08 4 0.6070808E-08 5 0.4288490E-08 6 0.1030085E-08 7 0.6598362E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.2311383E-06 1 0.6970647E-07 2 0.3592537E-06 3 0.2313206E-06 4 0.2263673E-07 5 0.7936156E-08 6 0.5759137E-08 7 0.1628468E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3975866E-15 1 0.2551679E-06 2 0.1096555E-05 3 0.5708166E-06 4 0.8682990E-07 5 0.2100465E-07 6 0.6173971E-08 7 0.4546060E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1364655E-13 1 0.2302213E-04 2 0.9102048E-04 3 0.2421046E-04 4 0.3098606E-05 5 0.4161303E-07 6 0.7080042E-08 7 0.7000263E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.4513536E-06 1 0.3201727E-03 2 0.1045107E-02 3 0.2066725E-03 4 0.6394745E-05 5 0.2965421E-06 6 0.4744597E-07 7 0.3648122E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1551109E-12 1 0.8428577E-02 2 0.1006208E-01 3 0.1157039E-02 4 0.3424378E-04 5 0.1434452E-06 6 0.4021331E-07 7 0.4187406E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.8082872E-15 1 0.8946942E-01 2 0.4155873E-01 3 0.2302136E-02 4 0.8343732E-04 5 0.1125482E-05 6 0.4946272E-07 7 0.6701396E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1583634E+00 1 0.3202874E+00 2 0.6019741E-01 3 0.5243578E-02 4 0.5395973E-03 5 0.8950562E-05 6 0.2445574E-06 7 0.1723668E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2408390E-14 1 0.6513008E-01 2 0.1119052E+00 3 0.1923557E-01 4 0.7073936E-03 5 0.5798329E-05 6 0.5923906E-07 7 0.5434420E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.6565918E-13 1 0.1276438E-02 2 0.2696883E-01 3 0.1986701E-01 4 0.1995804E-02 5 0.2781794E-04 6 0.1518408E-06 7 0.1791744E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.6608678E-07 1 0.5617999E-04 2 0.1808582E-02 3 0.3546462E-02 4 0.6904010E-03 5 0.1586281E-04 6 0.1353254E-06 7 0.8070909E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1670909E-16 1 0.3323939E-12 2 0.1346428E-11 3 0.2655251E-11 4 0.1115054E-11 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 0.1296914E-16 1 0.1433061E-11 2 0.8187255E-11 3 0.2040153E-11 4 0.8599808E-12 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 0.7449386E-12 1 0.1165812E-10 2 0.1372945E-10 3 0.7228393E-11 4 0.2074964E-11 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 0.1117494E-15 1 0.1647419E-09 2 0.1922615E-09 3 0.1750037E-09 4 0.4289289E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.3954236E-18 1 0.1551354E-09 2 0.2992691E-08 3 0.6170047E-09 4 0.2285798E-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 -3 0 0.1898543E-08 1 0.8914452E-08 2 0.2044190E-07 3 0.8250424E-09 4 0.4876067E-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 -2 0 0.3309623E-16 1 0.2070179E-08 2 0.2526501E-08 3 0.7668989E-08 4 0.1241604E-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 -1 0 0.7977833E-17 1 0.1088162E-07 2 0.5117848E-07 3 0.2468880E-07 4 0.1071536E-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 0.1486398E-07 1 0.1693666E-07 2 0.5569771E-07 3 0.1660978E-06 4 0.1267035E-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 0.9196458E-16 1 0.2167846E-05 2 0.9202577E-06 3 0.4124930E-06 4 0.3471913E-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 0.1292537E-17 1 0.1119771E-04 2 0.8389104E-05 3 0.5595430E-06 4 0.1556508E-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 0.7320877E-04 1 0.6019924E-04 2 0.6373783E-05 3 0.3697241E-06 4 0.4687588E-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 0.8993856E-18 1 0.3043284E-04 2 0.9326571E-05 3 0.3507029E-06 4 0.5239267E-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 0.7538890E-16 1 0.3013973E-05 2 0.3247427E-05 3 0.4475819E-06 4 0.3258084E-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 0.1228163E-07 1 0.7512211E-07 2 0.3517842E-07 3 0.2406944E-07 4 0.1455821E-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 0.5427878E-16 1 0.7131653E-08 2 0.6392902E-06 3 0.4064077E-07 4 0.3451562E-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 0.1586570E-16 1 0.1271070E-07 2 0.2314406E-07 3 0.3178718E-07 4 0.1334445E-07 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 0.2621571E-09 1 0.1200783E-08 2 0.4517189E-08 3 0.6923140E-07 4 0.5109696E-09 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 0.1968306E-16 1 0.1046745E-09 2 0.1913239E-08 3 0.3278310E-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 = 1 2 -1 0 0.4626608E-17 1 0.6506931E-09 2 0.2211256E-08 3 0.8307656E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.1577658E-08 1 0.1144847E-07 2 0.3684783E-08 3 0.3988198E-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 = 1 2 1 0 0.1019072E-16 1 0.8005401E-07 2 0.2215932E-07 3 0.1129667E-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 0.3488963E-17 1 0.9655007E-08 2 0.2137305E-06 3 0.2628661E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9975967 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.287666 average diffraction energy (ev) = 0.015550 the reaction probability = 0.2403281D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42129889D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9984895E+00 0.2109117E-01 0.2823586E+00 1 0.2047022E-05 0.2064960E-01 0.4792732E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.1908774E-02 0 21 2 -2 0.1274627E-03 0 26 2 -1 0.1414814E-02 0 32 2 0 0.1427053E-02 0 37 2 1 0.5261192E-02 0 42 2 2 0.1535897E-02 0 13 4 -4 0.3042538E-05 0 17 4 -3 0.4669097E-04 0 22 4 -2 0.4287726E-03 0 27 4 -1 0.1288294E-02 0 33 4 0 0.4416767E-02 0 38 4 1 0.1510984E-01 0 43 4 2 0.2262462E-01 0 47 4 3 0.1588253E-01 0 51 4 4 0.4948676E-02 0 7 6 -6 0.4513052E-08 0 10 6 -5 0.8468524E-08 0 14 6 -4 0.2962981E-06 0 18 6 -3 0.4619995E-05 0 23 6 -2 0.2148227E-04 0 28 6 -1 0.5478159E-03 0 34 6 0 0.5380324E-02 0 39 6 1 0.3713199E-01 0 44 6 2 0.1705998E+00 0 48 6 3 0.3602500E+00 0 52 6 4 0.2142466E+00 0 55 6 5 0.1017128E+00 0 58 6 6 0.3088841E-01 0 3 8 -8 0.3637354E-10 0 5 8 -7 0.7869106E-10 0 8 8 -6 0.1093065E-09 0 11 8 -5 0.1204419E-08 0 15 8 -4 0.9622052E-08 0 19 8 -3 0.1707015E-07 0 24 8 -2 0.4392199E-07 0 29 8 -1 0.4419225E-06 0 35 8 0 0.3228423E-05 0 40 8 1 0.3078854E-04 0 45 8 2 0.1532195E-03 0 49 8 3 0.7847549E-03 0 53 8 4 0.2490984E-03 0 56 8 5 0.5443390E-04 0 59 8 6 0.2840086E-05 0 61 8 7 0.1639143E-05 0 63 8 8 0.4710441E-06 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.8899227E-07 1 21 2 -2 0.1046290E-07 1 26 2 -1 0.9724462E-08 1 32 2 0 0.3700340E-07 1 37 2 1 0.2905114E-06 1 42 2 2 0.1476057E-05 1 13 4 -4 0.7159981E-11 1 17 4 -3 0.6895171E-09 1 22 4 -2 0.2240529E-09 1 27 4 -1 0.7415626E-08 1 33 4 0 0.3165323E-08 1 38 4 1 0.5493472E-08 1 43 4 2 0.6932728E-08 1 47 4 3 0.1047996E-06 1 51 4 4 0.5542941E-08 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.5566089E-06 1 0.2014402E-03 2 0.1541742E-02 3 0.1412994E-03 4 0.2165774E-04 5 0.1627789E-05 6 0.3460619E-06 7 0.8134072E-07 8 0.1786588E-07 9 0.5570745E-08 v, j, mj = 0 2 -2 0 0.5027451E-13 1 0.4185854E-06 2 0.5515848E-04 3 0.6297581E-04 4 0.5097802E-05 5 0.3314486E-05 6 0.4755057E-06 7 0.1462698E-07 8 0.5382829E-08 9 0.1999062E-08 v, j, mj = 0 2 -1 0 0.3200608E-12 1 0.7532418E-04 2 0.9868076E-03 3 0.3275976E-03 4 0.2104278E-04 5 0.3771648E-05 6 0.2042293E-06 7 0.5149778E-07 8 0.9433857E-08 9 0.5252339E-08 v, j, mj = 0 2 0 0 0.4878216E-06 1 0.1231526E-03 2 0.1130886E-02 3 0.1455542E-03 4 0.1922337E-04 5 0.6752998E-05 6 0.9128437E-06 7 0.6846879E-07 8 0.1075413E-07 9 0.3737645E-08 v, j, mj = 0 2 1 0 0.5061144E-13 1 0.2856528E-02 2 0.2101026E-02 3 0.1695275E-03 4 0.1079995E-03 5 0.2436469E-04 6 0.1622408E-05 7 0.1126673E-06 8 0.1009170E-07 9 0.1594437E-08 v, j, mj = 0 2 2 0 0.4896422E-14 1 0.5980868E-03 2 0.8228490E-03 3 0.4158986E-04 4 0.4327521E-04 5 0.2367856E-04 6 0.5995658E-05 7 0.4017948E-06 8 0.1196148E-07 9 0.7795320E-08 v, j, mj = 0 4 -4 0 0.2377577E-13 1 0.2961303E-06 2 0.2371087E-06 3 0.1218084E-05 4 0.1040185E-05 5 0.2177540E-06 6 0.1932003E-07 7 0.4917407E-08 8 0.7705354E-08 9 0.1332310E-08 v, j, mj = 0 4 -3 0 0.1330223E-05 1 0.2785496E-06 2 0.8306247E-05 3 0.2850346E-04 4 0.8002020E-05 5 0.2279502E-06 6 0.2618638E-07 7 0.1083108E-07 8 0.4561455E-08 9 0.9463623E-09 v, j, mj = 0 4 -2 0 0.3700212E-13 1 0.2670871E-05 2 0.1516517E-03 3 0.2522501E-03 4 0.2096184E-04 5 0.1133012E-05 6 0.9498033E-07 7 0.6103200E-08 8 0.3282388E-08 9 0.7687712E-09 v, j, mj = 0 4 -1 0 0.9984205E-12 1 0.2921576E-04 2 0.5595453E-03 3 0.6426505E-03 4 0.5387798E-04 5 0.2906032E-05 6 0.8452416E-07 7 0.7947432E-08 8 0.5114081E-08 9 0.6453202E-09 v, j, mj = 0 4 0 0 0.7847174E-07 1 0.5129210E-03 2 0.2560401E-02 3 0.1227556E-02 4 0.1097333E-03 5 0.5949302E-05 6 0.1196565E-06 7 0.4858369E-08 8 0.2502606E-08 9 0.5140885E-09 v, j, mj = 0 4 1 0 0.3926013E-11 1 0.4876405E-02 2 0.8276262E-02 3 0.1852200E-02 4 0.1027357E-03 5 0.2038964E-05 6 0.1622833E-06 7 0.2741282E-07 8 0.7185219E-08 9 0.3446029E-09 v, j, mj = 0 4 2 0 0.1597942E-13 1 0.1289279E-01 2 0.8701098E-02 3 0.8389733E-03 4 0.1519577E-03 5 0.3779822E-04 6 0.1948834E-05 7 0.4656727E-07 8 0.2586306E-08 9 0.1346767E-08 v, j, mj = 0 4 3 0 0.8879031E-02 1 0.2008921E-02 2 0.1814464E-03 3 0.2760765E-02 4 0.1790649E-02 5 0.2541528E-03 6 0.7468203E-05 7 0.8362471E-07 8 0.1065360E-07 9 0.1116567E-08 v, j, mj = 0 4 4 0 0.2878344E-13 1 0.2963661E-02 2 0.1621492E-02 3 0.1901498E-03 4 0.1191285E-03 5 0.4831727E-04 6 0.5792547E-05 7 0.1232097E-06 8 0.1028545E-07 9 0.1391488E-08 v, j, mj = 0 6 -6 0 0.2920564E-10 1 0.1241816E-09 2 0.1067930E-08 3 0.5505541E-09 4 0.2966966E-09 5 0.3215133E-09 6 0.8191888E-09 7 0.1303782E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2613416E-14 1 0.5805606E-09 2 0.1297145E-08 3 0.2033921E-08 4 0.1487422E-08 5 0.7847352E-09 6 0.1465259E-08 7 0.8194793E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1581740E-14 1 0.1732257E-06 2 0.2123263E-07 3 0.4952163E-07 4 0.3710298E-07 5 0.1184512E-07 6 0.3118609E-08 7 0.2514600E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1184681E-05 1 0.1438329E-06 2 0.1122156E-05 3 0.1986020E-05 4 0.1664574E-06 5 0.6209524E-08 6 0.9799899E-08 7 0.8370174E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1013522E-15 1 0.5058254E-06 2 0.8976244E-05 3 0.1058105E-04 4 0.1378749E-05 5 0.3065200E-07 6 0.8356527E-08 7 0.1395158E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2145038E-12 1 0.5919353E-04 2 0.3607852E-03 3 0.1184685E-03 4 0.9305127E-05 5 0.4702263E-07 6 0.1165968E-07 7 0.4886467E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1049137E-05 1 0.1049009E-02 2 0.3731044E-02 3 0.5855978E-03 4 0.1337610E-04 5 0.1890650E-06 6 0.5159938E-07 7 0.8485334E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2044765E-11 1 0.1556617E-01 2 0.1991473E-01 3 0.1610776E-02 4 0.3950090E-04 5 0.7601946E-06 6 0.4545514E-07 7 0.5424524E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6691677E-15 1 0.1227293E+00 2 0.4580701E-01 3 0.1754975E-02 4 0.2962389E-03 5 0.1214364E-04 6 0.1112456E-06 7 0.8344706E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1166956E+00 1 0.2067491E+00 2 0.2422966E-01 3 0.1107972E-01 4 0.1454121E-02 5 0.4122866E-04 6 0.5683118E-06 7 0.2144518E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1256728E-13 1 0.6260811E-01 2 0.1282057E+00 3 0.2195124E-01 4 0.1436265E-02 5 0.4457193E-04 6 0.6484360E-06 7 0.1343274E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.5817165E-12 1 0.3654173E-02 2 0.4340500E-01 3 0.4581919E-01 4 0.8542806E-02 5 0.2901076E-03 6 0.1501562E-05 7 0.7355630E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.9122166E-09 1 0.1640835E-03 2 0.6143973E-02 3 0.1729692E-01 4 0.6868875E-02 5 0.4109754E-03 6 0.3559579E-05 7 0.1648716E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1063643E-15 1 0.2895279E-11 2 0.1723017E-11 3 0.9498321E-11 4 0.1235765E-10 5 0.9899166E-11 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.1190598E-16 1 0.7680245E-11 2 0.2767706E-10 3 0.2093613E-10 4 0.1668186E-10 5 0.5715751E-11 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.4570734E-11 1 0.2048160E-10 2 0.2097353E-10 3 0.1478194E-10 4 0.3421048E-10 5 0.1428817E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.4542220E-16 1 0.3378959E-09 2 0.3511760E-09 3 0.2922674E-09 4 0.1867012E-09 5 0.3637849E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.4080613E-16 1 0.7074198E-09 2 0.6843611E-08 3 0.1504990E-08 4 0.5021457E-09 5 0.6388565E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1650289E-08 1 0.3330831E-08 2 0.7366196E-08 3 0.3161047E-08 4 0.1455586E-08 5 0.1061998E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.3989152E-16 1 0.5015877E-08 2 0.2264912E-07 3 0.5338561E-08 4 0.1027388E-07 5 0.6445457E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1707959E-15 1 0.5165122E-07 2 0.2919933E-06 3 0.4835846E-07 4 0.4888457E-07 5 0.1034947E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.2693854E-07 1 0.7737630E-06 2 0.1581066E-05 3 0.6096184E-06 4 0.2322653E-06 5 0.4771291E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.2499397E-14 1 0.1570707E-04 2 0.1351316E-04 3 0.1343643E-05 4 0.2166457E-06 5 0.8016492E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.2181122E-16 1 0.9795636E-04 2 0.5345315E-04 3 0.1478165E-05 4 0.3213874E-06 5 0.1047647E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.3707047E-03 1 0.3463355E-03 2 0.6484440E-04 3 0.2714200E-05 4 0.1519670E-06 5 0.4158560E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.6615599E-16 1 0.1865283E-03 2 0.6032414E-04 3 0.2126416E-05 4 0.1069813E-06 5 0.1259275E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.1745005E-14 1 0.3555088E-04 2 0.1660067E-04 3 0.2074683E-05 4 0.1955215E-06 5 0.1214165E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1559969E-07 1 0.5482291E-06 2 0.1646910E-05 3 0.5433193E-06 4 0.6952808E-07 5 0.1649950E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.8162532E-15 1 0.7260960E-06 2 0.7316936E-06 3 0.1184081E-06 4 0.5896647E-07 5 0.3978518E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.2414397E-15 1 0.2556056E-07 2 0.1378461E-06 3 0.1819237E-06 4 0.1026574E-06 5 0.2305633E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.2031862E-08 1 0.5303709E-08 2 0.2720255E-07 3 0.8785210E-08 4 0.4386309E-07 5 0.1805855E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.5278062E-16 1 0.2618586E-09 2 0.1810818E-08 3 0.6749969E-08 4 0.1640252E-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 -1 0 0.2295078E-16 1 0.8546491E-09 2 0.2348641E-08 3 0.5659714E-08 4 0.8614582E-09 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 0.3721115E-08 1 0.1115898E-07 2 0.1569708E-07 3 0.5399962E-08 4 0.1026262E-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 1 0 0.3399301E-15 1 0.1707009E-06 2 0.6333980E-07 3 0.4949793E-07 4 0.6972764E-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 0.1827812E-16 1 0.8562049E-06 2 0.5659418E-06 3 0.4452572E-07 4 0.9384316E-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 4 -4 0 0.1451927E-17 1 0.4136049E-11 2 0.3023931E-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 = 1 4 -3 0 0.4224801E-09 1 0.2574248E-09 2 0.9612166E-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 = 1 4 -2 0 0.9958270E-19 1 0.2053928E-09 2 0.1866009E-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 4 -1 0 0.1942379E-17 1 0.7287602E-08 2 0.1280245E-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 4 0 0 0.2400075E-09 1 0.2908581E-08 2 0.1673448E-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 4 1 0 0.1266204E-16 1 0.4898836E-08 2 0.5946365E-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 4 2 0 0.1524410E-17 1 0.4814746E-08 2 0.2117982E-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 4 3 0 0.8011709E-07 1 0.2282973E-07 2 0.1852807E-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 4 4 0 0.8391206E-17 1 0.4303930E-08 2 0.1239011E-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 = 0.9984915 average vibrational energy (ev) = 0.000001 average rotational energy (ev) = 0.282358 average diffraction energy (ev) = 0.021091 the reaction probability = 0.1508460D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.41558461D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001520E+01 0.2810242E-01 0.2762899E+00 1 0.9588630E-04 0.1904371E-01 0.4410822E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.3901989E-02 0 21 2 -2 0.2624618E-03 0 26 2 -1 0.2856800E-02 0 32 2 0 0.2286330E-02 0 37 2 1 0.1076881E-01 0 42 2 2 0.2204100E-02 0 13 4 -4 0.2139724E-04 0 17 4 -3 0.2276935E-03 0 22 4 -2 0.1639844E-02 0 27 4 -1 0.4179744E-02 0 33 4 0 0.9301088E-02 0 38 4 1 0.2048000E-01 0 43 4 2 0.2955020E-01 0 47 4 3 0.1786324E-01 0 51 4 4 0.8154245E-02 0 7 6 -6 0.9872593E-08 0 10 6 -5 0.9351939E-07 0 14 6 -4 0.2532070E-05 0 18 6 -3 0.3068587E-04 0 23 6 -2 0.1656101E-03 0 28 6 -1 0.1941782E-02 0 34 6 0 0.1409481E-01 0 39 6 1 0.5902387E-01 0 44 6 2 0.1662126E+00 0 48 6 3 0.2425001E+00 0 52 6 4 0.1752996E+00 0 55 6 5 0.1398652E+00 0 58 6 6 0.8390806E-01 0 3 8 -8 0.1230963E-09 0 5 8 -7 0.2458384E-09 0 8 8 -6 0.5076435E-09 0 11 8 -5 0.2233954E-08 0 15 8 -4 0.1864753E-07 0 19 8 -3 0.6600426E-07 0 24 8 -2 0.3048159E-06 0 29 8 -1 0.4555202E-05 0 35 8 0 0.3431392E-04 0 40 8 1 0.2218376E-03 0 45 8 2 0.7025256E-03 0 49 8 3 0.2568968E-02 0 53 8 4 0.1020692E-02 0 56 8 5 0.1978428E-03 0 59 8 6 0.2299865E-04 0 61 8 7 0.1506555E-05 0 63 8 8 0.1604853E-05 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.1274248E-05 1 21 2 -2 0.3711902E-07 1 26 2 -1 0.4892516E-07 1 32 2 0 0.2447785E-06 1 37 2 1 0.6717872E-05 1 42 2 2 0.8621416E-04 1 13 4 -4 0.1787709E-09 1 17 4 -3 0.9017655E-09 1 22 4 -2 0.2316760E-08 1 27 4 -1 0.8223214E-08 1 33 4 0 0.1199266E-07 1 38 4 1 0.7307367E-07 1 43 4 2 0.8841719E-06 1 47 4 3 0.3026725E-06 1 51 4 4 0.6567128E-07 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.9988993E-06 1 0.4102532E-03 2 0.2747484E-02 3 0.5389895E-03 4 0.1630516E-03 5 0.3426335E-04 6 0.6158255E-05 7 0.7304263E-06 8 0.5306987E-07 9 0.7345988E-08 v, j, mj = 0 2 -2 0 0.1272880E-12 1 0.1927131E-05 2 0.9978394E-04 3 0.1301245E-03 4 0.2285990E-04 5 0.6695782E-05 6 0.9949199E-06 7 0.6670605E-07 8 0.6487707E-08 9 0.2438498E-08 v, j, mj = 0 2 -1 0 0.1085809E-11 1 0.1824250E-03 2 0.2082953E-02 3 0.4768156E-03 4 0.1031898E-03 5 0.1027459E-04 6 0.1018759E-05 7 0.1089375E-06 8 0.8866915E-08 9 0.5442549E-08 v, j, mj = 0 2 0 0 0.7757160E-06 1 0.2044594E-03 2 0.1630370E-02 3 0.3806706E-03 4 0.5633224E-04 5 0.1095144E-04 6 0.2405274E-05 7 0.3332484E-06 8 0.2882193E-07 9 0.3366531E-08 v, j, mj = 0 2 1 0 0.4569029E-12 1 0.4416596E-02 2 0.5256702E-02 3 0.5539403E-03 4 0.4062820E-03 5 0.1175960E-03 6 0.1699135E-04 7 0.6898855E-06 8 0.1372822E-07 9 0.3409365E-08 v, j, mj = 0 2 2 0 0.5146850E-13 1 0.5200075E-03 2 0.1167273E-02 3 0.9581785E-04 4 0.1664757E-03 5 0.1634726E-03 6 0.7971402E-04 7 0.1103681E-04 8 0.2871860E-06 9 0.1513597E-07 v, j, mj = 0 4 -4 0 0.9722360E-13 1 0.2235196E-05 2 0.2102061E-05 3 0.8947539E-05 4 0.6775157E-05 5 0.1200778E-05 6 0.1163107E-06 7 0.1050028E-07 8 0.5645611E-08 9 0.4055208E-08 v, j, mj = 0 4 -3 0 0.8233100E-05 1 0.5151958E-06 2 0.4355948E-04 3 0.1522948E-03 4 0.2264515E-04 5 0.3711921E-06 6 0.5665269E-07 7 0.1091845E-07 8 0.5042427E-08 9 0.1884535E-08 v, j, mj = 0 4 -2 0 0.1110845E-12 1 0.1051068E-04 2 0.7006685E-03 3 0.9025437E-03 4 0.2423656E-04 5 0.1682329E-05 6 0.1843482E-06 7 0.1137561E-07 8 0.4814259E-08 9 0.2118073E-08 v, j, mj = 0 4 -1 0 0.4501054E-11 1 0.7883621E-04 2 0.2188175E-02 3 0.1857737E-02 4 0.5007973E-04 5 0.4773938E-05 6 0.1258723E-06 7 0.9518154E-08 8 0.4713280E-08 9 0.2109075E-08 v, j, mj = 0 4 0 0 0.6643920E-06 1 0.1466186E-02 2 0.5827546E-02 3 0.1910519E-02 4 0.8668356E-04 5 0.9181749E-05 6 0.2673638E-06 7 0.3412872E-07 8 0.2334423E-08 9 0.2539886E-08 v, j, mj = 0 4 1 0 0.1332078E-10 1 0.6632707E-02 2 0.1157307E-01 3 0.2191372E-02 4 0.6976091E-04 5 0.1208934E-04 6 0.9417926E-06 7 0.4905184E-07 8 0.8721487E-08 9 0.1272198E-08 v, j, mj = 0 4 2 0 0.6172564E-13 1 0.1676056E-01 2 0.1131637E-01 3 0.5195893E-03 4 0.7301219E-03 5 0.2043492E-03 6 0.1864505E-04 7 0.5488816E-06 8 0.5313373E-08 9 0.3892207E-08 v, j, mj = 0 4 3 0 0.9327146E-02 1 0.1455118E-02 2 0.5493253E-03 3 0.3181422E-02 4 0.2701633E-02 5 0.6137120E-03 6 0.3454954E-04 7 0.3103453E-06 8 0.1603234E-07 9 0.5036872E-08 v, j, mj = 0 4 4 0 0.6832689E-13 1 0.3980228E-02 2 0.2515981E-02 3 0.2502063E-03 4 0.6006776E-03 5 0.6502171E-03 6 0.1514837E-03 7 0.5403529E-05 8 0.4454484E-07 9 0.3143717E-08 v, j, mj = 0 6 -6 0 0.5146732E-10 1 0.3610542E-09 2 0.1140944E-08 3 0.2110197E-08 4 0.6006163E-09 5 0.9796358E-09 6 0.1161587E-08 7 0.1636098E-08 8 0.1830993E-08 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.4614648E-14 1 0.5031479E-07 2 0.2359368E-07 3 0.7745839E-08 4 0.7446097E-08 5 0.1598554E-08 6 0.1895824E-08 7 0.6161875E-09 8 0.3084140E-09 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.9742186E-14 1 0.1158462E-05 2 0.1370972E-06 3 0.8159169E-06 4 0.3702936E-06 5 0.4151375E-07 6 0.7502719E-08 7 0.1006103E-08 8 0.2781105E-09 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3876346E-05 1 0.9839797E-07 2 0.6312489E-05 3 0.1799581E-04 4 0.2366531E-05 5 0.2686245E-07 6 0.8304231E-08 7 0.9063166E-09 8 0.2218964E-09 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3927494E-14 1 0.7527291E-06 2 0.6574892E-04 3 0.9071793E-04 4 0.8296881E-05 5 0.8240469E-07 6 0.8623185E-08 7 0.2305138E-08 8 0.3568619E-09 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1913571E-11 1 0.1534434E-03 2 0.1346930E-02 3 0.4204840E-03 4 0.2080444E-04 5 0.8978564E-07 6 0.2444435E-07 7 0.5134158E-08 8 0.8524803E-09 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2497321E-05 1 0.2965464E-02 2 0.1014994E-01 3 0.9682175E-03 4 0.8462542E-05 5 0.1425780E-06 6 0.6846432E-07 7 0.8011357E-08 8 0.5742668E-08 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1509614E-10 1 0.2909523E-01 2 0.2899466E-01 3 0.8547004E-03 4 0.7232407E-04 5 0.6866718E-05 6 0.8392427E-07 7 0.7600919E-08 8 0.1284466E-08 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.5313473E-14 1 0.1308875E+00 2 0.3136955E-01 3 0.2971538E-02 4 0.9298848E-03 5 0.5324671E-04 6 0.8054908E-06 7 0.1421490E-07 8 0.1921022E-08 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.8439554E-01 1 0.1138760E+00 2 0.1962296E-01 3 0.2219445E-01 4 0.2295551E-02 5 0.1135195E-03 6 0.2055881E-05 7 0.2748264E-07 8 0.2431416E-08 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4405538E-13 1 0.4820952E-01 2 0.1124920E+00 3 0.1145907E-01 4 0.2869518E-02 5 0.2637076E-03 6 0.5759741E-05 7 0.2270793E-07 8 0.5271788E-08 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2963422E-11 1 0.8711961E-02 2 0.6058075E-01 3 0.5494860E-01 4 0.1447358E-01 5 0.1134936E-02 6 0.1529079E-04 7 0.3463494E-07 8 0.2380143E-08 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1874708E-06 1 0.3970628E-03 2 0.1335988E-01 3 0.3991712E-01 4 0.2656541E-01 5 0.3594124E-02 6 0.7409442E-04 7 0.1705037E-06 8 0.1137661E-07 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1524387E-14 1 0.1280911E-10 2 0.4320768E-11 3 0.3733406E-10 4 0.3281438E-10 5 0.2999150E-10 6 0.5824964E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.7060599E-16 1 0.2826466E-10 2 0.5657411E-10 3 0.8632094E-10 4 0.3617262E-10 5 0.3443486E-10 6 0.4071169E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1737316E-10 1 0.1223167E-09 2 0.8799994E-10 3 0.1067717E-09 4 0.1337994E-09 5 0.3674983E-10 6 0.2632895E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.1414960E-15 1 0.2591657E-09 2 0.5046213E-09 3 0.8085968E-09 4 0.5310156E-09 5 0.1242993E-09 6 0.6254999E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.2766714E-15 1 0.1940781E-08 2 0.9034336E-08 3 0.5891771E-08 4 0.1411952E-08 5 0.3237625E-09 6 0.4493204E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1109023E-07 1 0.7425558E-08 2 0.1973561E-07 3 0.2219739E-07 4 0.3290144E-08 5 0.2255554E-08 6 0.9776372E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.1961797E-15 1 0.1279432E-07 2 0.1642322E-06 3 0.1017685E-06 4 0.1263579E-07 5 0.1321266E-07 6 0.1724399E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.3912837E-14 1 0.8586270E-07 2 0.3419935E-05 3 0.9679421E-06 4 0.5465074E-07 5 0.2635715E-07 6 0.4552138E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.4339388E-07 1 0.6960229E-05 2 0.2233017E-04 3 0.4575165E-05 4 0.3173596E-06 5 0.8708201E-07 6 0.5151606E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.5089423E-13 1 0.1124612E-03 2 0.1004439E-03 3 0.8753660E-05 4 0.1578624E-06 5 0.2050538E-07 6 0.4404811E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.8021415E-16 1 0.4962042E-03 2 0.1997006E-03 3 0.6165756E-05 4 0.4299672E-06 5 0.2456650E-07 6 0.5346733E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.1319214E-02 1 0.9635679E-03 2 0.2651164E-03 3 0.2045113E-04 4 0.5860394E-06 5 0.2985810E-07 6 0.1811434E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1122924E-14 1 0.7343212E-03 2 0.2780350E-03 3 0.8078217E-05 4 0.1870845E-06 5 0.6612728E-07 6 0.4254385E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.4069285E-13 1 0.1412304E-03 2 0.4722643E-04 3 0.8769619E-05 4 0.5145663E-06 5 0.9989079E-07 6 0.1941409E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.7506754E-08 1 0.3523407E-05 2 0.1372527E-04 3 0.5108442E-05 4 0.5426717E-06 5 0.8540137E-07 6 0.5953609E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.2649199E-13 1 0.2615937E-06 2 0.7239768E-06 3 0.3720038E-06 4 0.1095102E-06 5 0.3684747E-07 6 0.2623253E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.3746102E-14 1 0.3037604E-06 2 0.6201625E-06 3 0.5662589E-06 4 0.5903972E-07 5 0.5360003E-07 6 0.2031115E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.7321675E-08 1 0.1149609E-06 2 0.1007692E-05 3 0.1153650E-06 4 0.1942381E-07 5 0.9484853E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.8350463E-15 1 0.1092405E-07 2 0.8745781E-08 3 0.5711565E-08 4 0.9565772E-08 5 0.2171852E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.3735320E-14 1 0.1527072E-08 2 0.3478179E-07 3 0.6598686E-08 4 0.2680123E-08 5 0.3337484E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.2204549E-08 1 0.6487237E-07 2 0.1407194E-06 3 0.2097765E-07 4 0.8232751E-08 5 0.7771705E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.1377835E-13 1 0.3011472E-05 2 0.3087741E-05 3 0.5573280E-06 4 0.4593549E-07 5 0.1539598E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.1111282E-15 1 0.4540996E-04 2 0.3762804E-04 3 0.3118572E-05 4 0.4791061E-07 5 0.9676851E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -4 0 0.6827814E-18 1 0.1111161E-10 2 0.8600433E-10 3 0.8165495E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -3 0 0.5496946E-11 1 0.2632360E-09 2 0.5232367E-09 3 0.1097958E-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 = 1 4 -2 0 0.3207957E-16 1 0.7908757E-09 2 0.7377521E-09 3 0.7881325E-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 = 1 4 -1 0 0.5809199E-17 1 0.2981346E-08 2 0.4008438E-08 3 0.1233429E-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 4 0 0 0.1251708E-08 1 0.3677491E-08 2 0.2662724E-08 3 0.4400741E-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 4 1 0 0.1128685E-15 1 0.1088498E-07 2 0.5780217E-07 3 0.4386524E-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 4 2 0 0.6120612E-17 1 0.6152035E-06 2 0.2283950E-06 3 0.4057348E-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 4 3 0 0.8938283E-07 1 0.1512034E-06 2 0.4640525E-07 3 0.1568096E-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 4 4 0 0.4257541E-16 1 0.4096213E-07 2 0.2128376E-07 3 0.3425384E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0016159 average vibrational energy (ev) = 0.000049 average rotational energy (ev) = 0.276268 average diffraction energy (ev) = 0.028102 the reaction probability = -0.1615881D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.40987032D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9975693E+00 0.3638179E-01 0.2702031E+00 1 0.2666306E-02 0.2513631E-01 0.4552707E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.6484213E-02 0 21 2 -2 0.4668223E-03 0 26 2 -1 0.4331824E-02 0 32 2 0 0.3725861E-02 0 37 2 1 0.1826880E-01 0 42 2 2 0.4105750E-02 0 13 4 -4 0.1281599E-03 0 17 4 -3 0.8172297E-03 0 22 4 -2 0.4565693E-02 0 27 4 -1 0.9784720E-02 0 33 4 0 0.1413881E-01 0 38 4 1 0.2033421E-01 0 43 4 2 0.3607009E-01 0 47 4 3 0.1795391E-01 0 51 4 4 0.1127912E-01 0 7 6 -6 0.4184200E-06 0 10 6 -5 0.1590855E-05 0 14 6 -4 0.2069675E-04 0 18 6 -3 0.1831556E-03 0 23 6 -2 0.8561886E-03 0 28 6 -1 0.5645847E-02 0 34 6 0 0.2834693E-01 0 39 6 1 0.7448654E-01 0 44 6 2 0.1240346E+00 0 48 6 3 0.1851438E+00 0 52 6 4 0.1161401E+00 0 55 6 5 0.1516865E+00 0 58 6 6 0.1462111E+00 0 3 8 -8 0.4268045E-09 0 5 8 -7 0.1188430E-08 0 8 8 -6 0.2525688E-08 0 11 8 -5 0.9856776E-08 0 15 8 -4 0.8629292E-07 0 19 8 -3 0.4378197E-06 0 24 8 -2 0.3208173E-05 0 29 8 -1 0.3945011E-04 0 35 8 0 0.2198815E-03 0 40 8 1 0.8700010E-03 0 45 8 2 0.1993322E-02 0 49 8 3 0.5725923E-02 0 53 8 4 0.2827791E-02 0 56 8 5 0.5729732E-03 0 59 8 6 0.9422979E-04 0 61 8 7 0.4731106E-05 0 63 8 8 0.3240003E-05 0 1 10 -10 0.3946426E-12 0 2 10 -9 0.8481588E-12 0 4 10 -8 0.3323281E-11 0 6 10 -7 0.3797499E-11 0 9 10 -6 0.1771012E-10 0 12 10 -5 0.2755340E-10 0 16 10 -4 0.1447701E-09 0 20 10 -3 0.9571235E-09 0 25 10 -2 0.2351748E-08 0 30 10 -1 0.3338413E-08 0 36 10 0 0.2976175E-07 0 41 10 1 0.4248864E-07 0 46 10 2 0.1435880E-06 0 50 10 3 0.7067325E-06 0 54 10 4 0.1622265E-06 0 57 10 5 0.1046548E-06 0 60 10 6 0.3325365E-07 0 62 10 7 0.1884319E-07 0 64 10 8 0.1072045E-07 0 65 10 9 0.2849640E-07 0 66 10 10 0.9804272E-08 1 31 0 0 0.4015166E-04 1 21 2 -2 0.1134484E-05 1 26 2 -1 0.1698922E-05 1 32 2 0 0.1180555E-04 1 37 2 1 0.1199068E-03 1 42 2 2 0.2414011E-02 1 13 4 -4 0.1524048E-08 1 17 4 -3 0.3642639E-08 1 22 4 -2 0.1923188E-07 1 27 4 -1 0.4012710E-07 1 33 4 0 0.2785903E-06 1 38 4 1 0.3731441E-05 1 43 4 2 0.3410887E-04 1 47 4 3 0.2420564E-04 1 51 4 4 0.1520842E-04 1 7 6 -6 0.1423135E-14 1 10 6 -5 0.1014431E-18 1 14 6 -4 0.5015544E-21 1 18 6 -3 0.2671291E-12 1 23 6 -2 0.3758434E-19 1 28 6 -1 0.1717885E-19 1 34 6 0 0.1911459E-11 1 39 6 1 0.5627277E-18 1 44 6 2 0.4954550E-19 1 48 6 3 0.3750924E-10 1 52 6 4 0.3812079E-19 1 55 6 5 0.5020582E-19 1 58 6 6 0.3801957E-11 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1386464E-05 1 0.5687352E-03 2 0.3408950E-02 3 0.1412111E-02 4 0.6888001E-03 5 0.2936617E-03 6 0.9265054E-04 7 0.1677315E-04 8 0.1116545E-05 9 0.2841107E-07 v, j, mj = 0 2 -2 0 0.1210741E-12 1 0.1888110E-05 2 0.9276785E-04 3 0.1179298E-03 4 0.1630790E-03 5 0.7094631E-04 6 0.1834623E-04 7 0.1802323E-05 8 0.6026616E-07 9 0.2405136E-08 v, j, mj = 0 2 -1 0 0.2511716E-11 1 0.2097328E-03 2 0.2419790E-02 3 0.1143694E-02 4 0.4579911E-03 5 0.8473469E-04 6 0.1438080E-04 7 0.1451800E-05 8 0.4246269E-07 9 0.5579875E-08 v, j, mj = 0 2 0 0 0.4403494E-06 1 0.1161398E-03 2 0.1457727E-02 3 0.1804481E-02 4 0.2589247E-03 5 0.5985392E-04 6 0.2267407E-04 7 0.5229431E-05 8 0.3775971E-06 9 0.1403898E-07 v, j, mj = 0 2 1 0 0.8036916E-12 1 0.5576681E-02 2 0.9343122E-02 3 0.1601488E-02 4 0.1110566E-02 5 0.4961489E-03 6 0.1289963E-03 7 0.1158695E-04 8 0.2104448E-06 9 0.3875120E-08 v, j, mj = 0 2 2 0 0.1685534E-12 1 0.7889722E-03 2 0.1461330E-02 3 0.3133122E-03 4 0.3152582E-03 5 0.6221102E-03 6 0.4728905E-03 7 0.1256399E-03 8 0.6211833E-05 9 0.2537676E-07 v, j, mj = 0 4 -4 0 0.2682170E-12 1 0.8086622E-05 2 0.1418207E-04 3 0.4671553E-04 4 0.4664306E-04 5 0.1047193E-04 6 0.1923973E-05 7 0.1267223E-06 8 0.6753679E-08 9 0.3232892E-08 v, j, mj = 0 4 -3 0 0.3983179E-04 1 0.7106487E-05 2 0.1355950E-03 3 0.5826159E-03 4 0.4966814E-04 5 0.2244339E-05 6 0.1558348E-06 7 0.8920921E-08 8 0.2354583E-08 9 0.9712147E-09 v, j, mj = 0 4 -2 0 0.1852398E-12 1 0.3669236E-04 2 0.2069162E-02 3 0.2399827E-02 4 0.5617880E-04 5 0.3537629E-05 6 0.2676374E-06 7 0.2050899E-07 8 0.5159133E-08 9 0.1858172E-08 v, j, mj = 0 4 -1 0 0.1233878E-10 1 0.2157899E-03 2 0.5863154E-02 3 0.3667677E-02 4 0.2782346E-04 5 0.9039206E-05 6 0.1131489E-05 7 0.9480409E-07 8 0.8724445E-08 9 0.2253954E-08 v, j, mj = 0 4 0 0 0.3127504E-05 1 0.2920115E-02 2 0.9438406E-02 3 0.1697073E-02 4 0.5565262E-04 5 0.2110163E-04 6 0.2956639E-05 7 0.3736416E-06 8 0.3923372E-08 9 0.2693837E-08 v, j, mj = 0 4 1 0 0.2821166E-10 1 0.5485296E-02 2 0.1145699E-01 3 0.2868931E-02 4 0.3937262E-03 5 0.1111594E-03 6 0.1716087E-04 7 0.9260098E-06 8 0.1369138E-07 9 0.3296285E-08 v, j, mj = 0 4 2 0 0.9115881E-13 1 0.1625010E-01 2 0.1507663E-01 3 0.1598023E-02 4 0.2206097E-02 5 0.8102984E-03 6 0.1220000E-03 7 0.6869986E-05 8 0.7794281E-07 9 0.5070901E-08 v, j, mj = 0 4 3 0 0.6780601E-02 1 0.5999741E-03 2 0.3084701E-02 3 0.2911617E-02 4 0.3189512E-02 5 0.1191003E-02 6 0.1905560E-03 7 0.5901218E-05 8 0.3672448E-07 9 0.6450634E-08 v, j, mj = 0 4 4 0 0.6400705E-13 1 0.3558290E-02 2 0.2476170E-02 3 0.5120959E-03 4 0.1487770E-02 5 0.2221573E-02 6 0.9472430E-03 7 0.7517073E-04 8 0.7842425E-06 9 0.2146520E-07 v, j, mj = 0 6 -6 0 0.5756607E-09 1 0.4280725E-07 2 0.1069176E-06 3 0.1008223E-06 4 0.1110248E-06 5 0.5063079E-07 6 0.2432969E-08 7 0.1878616E-08 8 0.1329940E-08 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2410572E-13 1 0.9919571E-06 2 0.6526579E-07 3 0.2958423E-06 4 0.1818062E-06 5 0.4396941E-07 6 0.8611158E-08 7 0.2973968E-08 8 0.4288190E-09 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.8360661E-13 1 0.5607531E-05 2 0.2084030E-05 3 0.9680425E-05 4 0.3194725E-05 5 0.1172158E-06 6 0.1112498E-07 7 0.1377996E-08 8 0.3232942E-09 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1147103E-04 1 0.1140508E-05 2 0.3883192E-04 3 0.1196755E-03 4 0.1198318E-04 5 0.4169429E-07 6 0.9879977E-08 7 0.1387807E-08 8 0.4918373E-09 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.4556867E-13 1 0.2030182E-05 2 0.3702637E-03 3 0.4632742E-03 4 0.2051502E-04 5 0.8305358E-07 6 0.1917190E-07 7 0.2759906E-08 8 0.4534711E-09 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1059719E-10 1 0.3567322E-03 2 0.4238804E-02 3 0.1027727E-02 4 0.2235704E-04 5 0.1954191E-06 6 0.2091252E-07 7 0.7255539E-08 8 0.2418179E-08 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.5851961E-05 1 0.6888450E-02 2 0.2068815E-01 3 0.7492242E-03 4 0.1376383E-04 5 0.1349634E-05 6 0.1255608E-06 7 0.1228588E-07 8 0.3027137E-08 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.6779934E-10 1 0.4599388E-01 2 0.2783743E-01 3 0.3529018E-03 4 0.2751700E-03 5 0.2627964E-04 6 0.8478404E-06 7 0.1799939E-07 8 0.4187970E-08 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6164525E-13 1 0.9917970E-01 2 0.1191051E-01 3 0.1102798E-01 4 0.1764573E-02 5 0.1466790E-03 6 0.5110764E-05 7 0.6843011E-07 8 0.5987249E-08 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.5099393E-01 1 0.5152614E-01 2 0.5187653E-01 3 0.2740169E-01 4 0.2992694E-02 5 0.3388015E-03 6 0.1375226E-04 7 0.2305906E-06 8 0.9417079E-08 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1493160E-12 1 0.2751862E-01 2 0.7397706E-01 3 0.6461155E-02 4 0.7145045E-02 5 0.1000372E-02 6 0.3741965E-04 7 0.3989196E-06 8 0.4657491E-08 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1025848E-10 1 0.1673853E-01 2 0.7522617E-01 3 0.4769791E-01 4 0.1001448E-01 5 0.1932449E-02 6 0.7649462E-04 7 0.4296711E-06 8 0.1080995E-07 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1794377E-05 1 0.1176377E-02 2 0.2711771E-01 3 0.6012780E-01 4 0.4532125E-01 5 0.1185612E-01 6 0.6054490E-03 7 0.4619860E-05 8 0.1431672E-07 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1707870E-13 1 0.2739912E-10 2 0.5648063E-10 3 0.6167800E-10 4 0.1035685E-09 5 0.6456745E-10 6 0.1130937E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.2227627E-15 1 0.1319777E-09 2 0.4471117E-09 3 0.1672758E-09 4 0.1952922E-09 5 0.1390890E-09 6 0.1076840E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.2214183E-10 1 0.9989839E-09 2 0.3035207E-09 3 0.4338288E-09 4 0.6373428E-09 5 0.6294039E-10 6 0.6692937E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.1542676E-15 1 0.3518868E-08 2 0.1044653E-08 3 0.3573924E-08 4 0.1323632E-08 5 0.2932918E-09 6 0.1024083E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.3771751E-15 1 0.2768967E-07 2 0.1656927E-07 3 0.3375339E-07 4 0.6996799E-08 5 0.1046282E-08 6 0.2375038E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.6092216E-07 1 0.1273284E-07 2 0.4590672E-07 3 0.2759345E-06 4 0.3163992E-07 5 0.9964766E-08 6 0.7187927E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.1687870E-14 1 0.4184257E-07 2 0.1507277E-05 3 0.1543119E-05 4 0.9958418E-07 5 0.1386957E-07 6 0.2480032E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.5661124E-13 1 0.1927895E-05 2 0.2811024E-04 3 0.9089771E-05 4 0.2473390E-06 5 0.6839146E-07 6 0.6469662E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.6534527E-07 1 0.4466677E-04 2 0.1515571E-03 3 0.2295288E-04 4 0.5945012E-06 5 0.3581188E-07 6 0.9133157E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.3890145E-12 1 0.4705026E-03 2 0.3740187E-03 3 0.2487163E-04 4 0.3380522E-06 5 0.2631175E-06 6 0.6894062E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.7028725E-15 1 0.1498470E-02 2 0.4684285E-03 3 0.2472374E-04 4 0.1634648E-05 5 0.4940872E-07 6 0.1556566E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.3598571E-02 1 0.1408015E-02 2 0.6540382E-03 3 0.6449495E-04 4 0.7379254E-06 5 0.5314638E-07 6 0.1340427E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.9700099E-14 1 0.2073340E-02 2 0.7242966E-03 3 0.2818639E-04 4 0.1852555E-05 5 0.1012654E-06 6 0.1405156E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.3083525E-12 1 0.4479873E-03 2 0.1024281E-03 3 0.2174581E-04 4 0.6058848E-06 5 0.1915664E-06 6 0.1454685E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.7942824E-07 1 0.1988157E-04 2 0.5096206E-04 3 0.1836424E-04 4 0.4785613E-05 5 0.1398300E-06 6 0.1704864E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1848503E-12 1 0.2340438E-06 2 0.2357941E-05 3 0.1671232E-05 4 0.3843539E-06 5 0.5040957E-07 6 0.3312533E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.3629176E-13 1 0.8563789E-06 2 0.1300634E-05 3 0.7044532E-06 4 0.2505795E-06 5 0.6087644E-07 6 0.6708075E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -10 0 0.1862050E-17 1 0.3284902E-12 2 0.6615053E-13 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -9 0 0.2739505E-12 1 0.7009883E-13 2 0.5041094E-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 10 -8 0 0.6704587E-16 1 0.9625345E-12 2 0.2360679E-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 10 -7 0 0.1086381E-16 1 0.2734677E-11 2 0.1062811E-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 10 -6 0 0.5086777E-14 1 0.6848228E-11 2 0.1085680E-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 10 -5 0 0.1182627E-15 1 0.1204223E-11 2 0.2634906E-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 10 -4 0 0.2554248E-17 1 0.2108000E-10 2 0.1236901E-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 10 -3 0 0.2163309E-09 1 0.4292445E-09 2 0.3115481E-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 10 -2 0 0.1406447E-16 1 0.1580001E-08 2 0.7717476E-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 10 -1 0 0.5327757E-16 1 0.1497185E-08 2 0.1841228E-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 10 0 0 0.2059211E-08 1 0.1862515E-07 2 0.9077390E-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 10 1 0 0.2725257E-16 1 0.2559187E-07 2 0.1689678E-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 10 2 0 0.4430696E-16 1 0.4644399E-07 2 0.9714405E-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 10 3 0 0.2519127E-06 1 0.2570077E-06 2 0.1978121E-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 10 4 0 0.6842160E-16 1 0.7166517E-07 2 0.9056134E-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 10 5 0 0.1706114E-15 1 0.2326266E-07 2 0.8139209E-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 10 6 0 0.1612783E-08 1 0.1853018E-07 2 0.1311068E-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 10 7 0 0.7837063E-16 1 0.8496913E-08 2 0.1034627E-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 10 8 0 0.2209366E-17 1 0.4299764E-08 2 0.6420681E-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 10 9 0 0.1140165E-07 1 0.2426813E-08 2 0.1466794E-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 10 10 0 0.7592392E-17 1 0.6448313E-08 2 0.3355959E-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 0 0 0 0.1473967E-07 1 0.3518053E-05 2 0.2835654E-04 3 0.7889458E-05 4 0.3601406E-06 5 0.1037041E-07 6 0.2364310E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.5775935E-14 1 0.4264623E-06 2 0.5939607E-06 3 0.9820181E-07 4 0.1225781E-07 5 0.3445917E-08 6 0.1557140E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.5749576E-13 1 0.5819005E-07 2 0.1219629E-05 3 0.4032213E-06 4 0.1225195E-07 5 0.5121814E-08 6 0.5079953E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.1101070E-07 1 0.1467973E-05 2 0.7619448E-05 3 0.2618186E-05 4 0.7787789E-07 5 0.1042409E-07 6 0.6254229E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.1855854E-12 1 0.3700251E-04 2 0.6037864E-04 3 0.2138896E-04 4 0.1119504E-05 5 0.1575571E-07 6 0.1447963E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.2298655E-15 1 0.8380098E-03 2 0.1295174E-02 3 0.2721673E-03 4 0.8628911E-05 5 0.3083327E-07 6 0.2561511E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -4 0 0.2638667E-15 1 0.3741996E-09 2 0.4112306E-09 3 0.3212710E-09 4 0.4173461E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -3 0 0.5125787E-09 1 0.7880014E-09 2 0.8532153E-09 3 0.5353936E-09 4 0.9534496E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -2 0 0.9398284E-16 1 0.5473858E-08 2 0.9781501E-08 3 0.1929917E-08 4 0.2046603E-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 4 -1 0 0.1576670E-14 1 0.1531731E-07 2 0.1679157E-07 3 0.5337467E-08 4 0.2680747E-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 4 0 0 0.1263464E-08 1 0.7799699E-08 2 0.2102101E-06 3 0.5631385E-07 4 0.3003179E-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 4 1 0 0.6863934E-14 1 0.1107488E-05 2 0.2204666E-05 3 0.4026383E-06 4 0.1664942E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 2 0 0.7745335E-17 1 0.1738839E-04 2 0.1526964E-04 3 0.1420605E-05 4 0.3023537E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 3 0 0.5314368E-05 1 0.1493120E-04 2 0.3756519E-05 3 0.1764403E-06 4 0.2710889E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 4 0 0.2018025E-15 1 0.8608318E-05 2 0.6202025E-05 3 0.3869507E-06 4 0.1113033E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0002356 average vibrational energy (ev) = 0.001358 average rotational energy (ev) = 0.269604 average diffraction energy (ev) = 0.036352 the reaction probability = -0.2355562D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 101692.1821 (a) ... Propagating the wavefunction 99508.4590 (b) Setup time 1969.8932 Saving the wave function for rerun 47.4276 Calculating averages 4.6969 Calculating and saving BK-coeffs 12.6314 Asymptotic analysis 3.2237 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 101546.3318 (a) ... FFTs along X and Y 5340.7283 Kinetic energy operation along Z 26092.3008 Kinetic energy operation along r 21107.9516 Potential energy multiplication 12058.5268 Legengre transforms 28176.9567 Shifting the wavefunction 2124.0067 Kinetic energy multiplications (xy) 444.2527 Absorbing the wavefunction 524.4076 Projection formalism 17.4102 Operations on specular grid 0.1623 ----------------------------------------------------- Sum 95886.7037 (b) ... Potential initialisation time 0.0000 Potential setup time 1937.8199 FFTs along X 2737.4048 FFTs along Y 2603.3235 Time spent on FGH for asympwf 0.4122 Ending date and time: Wed Jul 31 19:21:03 CEST 2019