Starting date and time: Wed Jul 17 11:14:03 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 20190717 at 111404.084 *** * 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: v0j1mj1-0.15eV-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.: 25 * Maximum Mj value in grid representation.: 25 * 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: 1 * Initial rotational quantum number Mj: 1 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 1 * Mj in: 1 * Maximum J value in grid rep.: 25 * 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 = 26 ... * Setting up the angular grid module with JMax = 25 ... * 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 : 13 * JMax in basis set : 25 * JMin in basis set : 1 * Delta J in basis set : 2 * Grid has been set up for JIn = 1 , MjIn = 1 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.30040741E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 13 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 145 iz = 149 iz = 146 iz = 144 iz = 153 iz = 150 iz = 148 iz = 157 iz = 154 iz = 152 iz = 161 iz = 158 iz = 156 iz = 162 iz = 143 iz = 160 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_25_25. 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 = 0.16985096E+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 -0.014472 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 0.000000 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 0.028812 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.071703 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.128295 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.198098 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.280528 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.374921 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.480550 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.596641 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.722389 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.856973 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.999568 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.149358 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.305543 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.467349 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.634032 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.804881 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.979222 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.156420 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.335876 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.517033 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.699368 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.882396 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 3.065666 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.248758 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 1 0 -4.377131 0.494958 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.508695 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.536044 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.576762 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.630489 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.696765 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.775038 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.864679 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.964998 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.075259 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.194694 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.322519 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.457942 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.600182 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.748470 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.902063 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 2.060248 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.222347 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.387716 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.555748 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.725868 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.897536 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 3.070236 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.243485 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.416826 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.589836 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 energy initial v,j state = -4.872088 potential energy = -5.018461 rotational energy = 0.014450 vibrational energy = 0.131923 rovibrational energy = 0.146373 expectation value r = 1.461406 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** 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 ******************************************************************************** 351 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 36 * initial rotational state in basis, ichn = 183 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 9756 * Index of initial rot-dif channel in basis, inchna = 5421 ******************************************************************************** INFO FROM SETTING UP THE OPTICAL POTENTIALS ******************************************************************************** * Optical potential in Z absorbs with coefficient: 0.83111374E-02 * Optical potential in r absorbs with coefficient: 0.93569763E-02 * Optical potential in Z specular absorbs with coefficient: 0.64071284E-02 ******************************************************************************** INFO FROM SETTING UP THE GRID ENERGIES ******************************************************************************** * Maximum diffraction order included on the momentum grid = 0 * Number of diffraction channels included = 0 * Number of diffraction channels excluded = 0 * initial parallel energy (eV) = 0.00000000E+00 ******************************************************************************** INFO FROM SETTING UP THE KINETIC ENERGY OPERATORS ******************************************************************************** ******************************************************************************** INFO FROM SETTING UP THE WAVE FUNCTION ******************************************************************************** * Norm initial wave packet (Z,r) = 0.10000000E+01 * Absolute value of the wave function in momentum space: - at k = 0 0.20426229E-04 - at the end/beginning of the grid 0.20158188E-14 - maximum value = 0.52335254E+00 * Grid point boundaries between which initial wave packet must be located: - Low boundary (asymptotic value of Z), iLow = 163 - High boundary (start of opt. pot on spec. grid), iHigh = 208 * Norm of the initial wave packet between iLow and iHigh = 0.10000000E+01 ******************************************************************************** INFO FROM SETTING UP THE ANALYSIS ******************************************************************************** * Tolerance for fixing the dynamical analysis surface on the specular grid = 0.10000000E-08 * Maximum j in analysis: jana = 8 * Maximum v in analysis: nviba = 2 * Maximum diffraction order in analysis: mdifa = 9 ******************************************************************************** INFO FROM SETTING UP THE SPLIT OPERATOR PROPAGATOR ******************************************************************************** ----- Split operator propagator set up ----- ******************************************************************************** INFO ON PROPAGATING THE WAVE PACKET ******************************************************************************** time norm z r rest norm 0.00000000E+00 1.00000000 17.40000000 1.46140643 0.10000000E+01 0.50000000E+02 0.99999991 17.27377086 1.46141387 0.99999991E+00 0.10000000E+03 0.99999982 17.14754172 1.46142081 0.99999980E+00 0.15000000E+03 0.99999973 17.02131258 1.46142173 0.99999956E+00 0.20000000E+03 0.99999964 16.89508344 1.46142130 0.99999823E+00 0.25000000E+03 0.99999955 16.76885430 1.46141912 0.99998945E+00 0.30000000E+03 0.99999947 16.64262516 1.46141191 0.99993883E+00 0.35000000E+03 0.99999938 16.51639602 1.46140686 0.99969668E+00 0.40000000E+03 0.99999929 16.39016687 1.46141584 0.99874726E+00 0.45000000E+03 0.99999920 16.26393773 1.46142220 0.99569603E+00 0.50000000E+03 0.99999911 16.13770858 1.46142174 0.98760644E+00 0.55000000E+03 0.99999902 16.01147941 1.46142055 0.96972174E+00 0.60000000E+03 0.99999893 15.88525016 1.46141741 0.93629529E+00 0.65000000E+03 0.99999884 15.75902072 1.46141044 0.88265904E+00 0.70000000E+03 0.99999875 15.63279086 1.46140783 0.80756182E+00 0.75000000E+03 0.99999866 15.50656013 1.46141781 0.71431777E+00 0.80000000E+03 0.99999857 15.38032789 1.46142351 0.61002929E+00 0.85000000E+03 0.99999848 15.25409318 1.46142124 0.50340920E+00 0.90000000E+03 0.99999839 15.12785481 1.46141952 0.40241880E+00 0.95000000E+03 0.99999831 15.00161134 1.46141571 0.31270883E+00 0.10000000E+04 0.99999822 14.87536121 1.46140943 0.23716140E+00 0.10500000E+04 0.99999813 14.74910281 1.46140927 0.17627104E+00 0.11000000E+04 0.99999804 14.62283452 1.46141985 0.12890981E+00 0.11500000E+04 0.99999795 14.49655481 1.46142441 0.93104601E-01 0.12000000E+04 0.99999786 14.37026220 1.46142032 0.66633254E-01 0.12500000E+04 0.99999777 14.24395529 1.46141867 0.47394623E-01 0.13000000E+04 0.99999768 14.11763270 1.46141453 0.33589080E-01 0.13500000E+04 0.99999759 13.99129306 1.46140983 0.23771080E-01 0.14000000E+04 0.99999750 13.86493492 1.46141288 0.16829971E-01 0.14500000E+04 0.99999741 13.73855671 1.46142504 0.11939045E-01 0.15000000E+04 0.99999732 13.61215668 1.46143018 0.84968435E-02 0.15500000E+04 0.99999723 13.48573287 1.46142785 0.60728759E-02 0.16000000E+04 0.99999714 13.35928301 1.46143080 0.43625259E-02 0.16500000E+04 0.99999706 13.23280455 1.46143246 0.31518846E-02 0.17000000E+04 0.99999697 13.10629458 1.46143718 0.22914391E-02 0.17500000E+04 0.99999688 12.97974984 1.46145181 0.16769283E-02 0.18000000E+04 0.99999679 12.85316672 1.46147506 0.12356779E-02 0.18500000E+04 0.99999670 12.72654125 1.46149160 0.91697798E-03 0.19000000E+04 0.99999661 12.59986918 1.46150312 0.68536520E-03 0.19500000E+04 0.99999652 12.47314594 1.46152263 0.51595885E-03 0.20000000E+04 0.99999643 12.34636674 1.46154231 0.39123376E-03 0.20500000E+04 0.99999634 12.21952658 1.46156716 0.29879061E-03 0.21000000E+04 0.99999625 12.09262029 1.46160252 0.22981207E-03 0.21500000E+04 0.99999616 11.96564255 1.46164436 0.17799537E-03 0.22000000E+04 0.99999607 11.83858793 1.46167790 0.13880998E-03 0.22500000E+04 0.99999599 11.71145087 1.46170729 0.10898027E-03 0.23000000E+04 0.99999590 11.58422574 1.46174505 0.86124642E-04 0.23500000E+04 0.99999581 11.45690681 1.46178259 0.68500052E-04 0.24000000E+04 0.99999572 11.32948825 1.46182476 0.54823655E-04 0.24500000E+04 0.99999563 11.20196419 1.46187656 0.44145465E-04 0.25000000E+04 0.99999554 11.07432868 1.46193076 0.35757790E-04 0.25500000E+04 0.99999545 10.94657574 1.46197488 0.29130345E-04 0.26000000E+04 0.99999536 10.81869938 1.46201579 0.23863494E-04 0.26500000E+04 0.99999527 10.69069367 1.46206485 0.19654109E-04 0.27000000E+04 0.99999518 10.56255280 1.46211348 0.16271887E-04 0.27500000E+04 0.99999509 10.43427114 1.46216632 0.13539683E-04 0.28000000E+04 0.99999501 10.30584338 1.46222840 0.11321229E-04 0.28500000E+04 0.99999492 10.17726463 1.46228929 0.95109592E-05 0.29000000E+04 0.99999483 10.04853061 1.46234041 0.80266624E-05 0.29500000E+04 0.99999474 9.91963779 1.46238999 0.68037609E-05 0.30000000E+04 0.99999465 9.79058365 1.46244879 0.57920706E-05 0.30500000E+04 0.99999456 9.66136690 1.46250843 0.49513024E-05 0.31000000E+04 0.99999447 9.53198777 1.46257303 0.42496082E-05 0.31500000E+04 0.99999438 9.40244831 1.46264803 0.36615554E-05 0.32000000E+04 0.99999429 9.27275277 1.46272108 0.31667608E-05 0.32500000E+04 0.99999420 9.14290794 1.46278828 0.27488190E-05 0.33000000E+04 0.99999411 9.01292362 1.46285927 0.23944558E-05 0.33500000E+04 0.99999402 8.88281304 1.46294566 0.20928727E-05 0.34000000E+04 0.99999393 8.75259333 1.46303960 0.18352574E-05 0.34500000E+04 0.99999384 8.62228602 1.46314674 0.16144150E-05 0.35000000E+04 0.99999375 8.49191759 1.46327460 0.14244683E-05 0.35500000E+04 0.99999366 8.36151993 1.46341160 0.12603595E-05 0.36000000E+04 0.99999356 8.23113094 1.46356041 0.11185639E-05 0.36500000E+04 0.99999347 8.10079498 1.46373505 0.99547696E-06 0.37000000E+04 0.99999338 7.97056341 1.46394998 0.88828114E-06 0.37500000E+04 0.99999328 7.84049503 1.46420102 0.79463238E-06 0.38000000E+04 0.99999319 7.71065651 1.46449892 0.71259531E-06 0.38500000E+04 0.99999309 7.58112273 1.46485550 0.64056307E-06 0.39000000E+04 0.99999299 7.45197712 1.46526469 0.57717756E-06 0.39500000E+04 0.99999289 7.32331185 1.46573723 0.52106891E-06 0.40000000E+04 0.99999279 7.19522793 1.46629359 0.47165312E-06 0.40500000E+04 0.99999267 7.06783529 1.46695089 0.42785870E-06 0.41000000E+04 0.99999255 6.94125266 1.46770989 0.38894306E-06 0.41500000E+04 0.99999241 6.81560735 1.46858294 0.35425904E-06 0.42000000E+04 0.99999224 6.69103501 1.46958217 0.32325337E-06 0.42500000E+04 0.99999203 6.56767917 1.47070146 0.29547720E-06 0.43000000E+04 0.99999177 6.44569078 1.47194728 0.27058157E-06 0.43500000E+04 0.99999141 6.32522759 1.47333295 0.24808696E-06 0.44000000E+04 0.99999094 6.20645348 1.47486008 0.22811545E-06 0.44500000E+04 0.99999031 6.08953776 1.47651438 0.21017549E-06 0.45000000E+04 0.99998946 5.97465436 1.47828509 0.19397971E-06 0.45500000E+04 0.99998833 5.86198099 1.48016044 0.17928102E-06 0.46000000E+04 0.99998683 5.75169825 1.48211017 0.16589682E-06 0.46500000E+04 0.99998487 5.64398873 1.48411489 0.15369949E-06 0.47000000E+04 0.99998236 5.53903585 1.48616435 0.14258762E-06 0.47500000E+04 0.99997918 5.43702276 1.48823823 0.13246525E-06 0.48000000E+04 0.99997524 5.33813103 1.49031100 0.12324130E-06 0.48500000E+04 0.99997042 5.24253926 1.49236334 0.11483716E-06 0.49000000E+04 0.99996463 5.15042168 1.49438236 0.10718444E-06 0.49500000E+04 0.99995778 5.06194673 1.49634457 0.10000775E-06 0.50000000E+04 0.99994984 4.97727575 1.49823670 0.93643973E-07 0.50500000E+04 0.99994075 4.89656180 1.50005084 0.87801153E-07 0.51000000E+04 0.99993054 4.81994878 1.50176511 0.82401355E-07 0.51500000E+04 0.99991923 4.74757089 1.50334874 0.77387473E-07 0.52000000E+04 0.99990691 4.67955228 1.50477097 0.72725602E-07 0.52500000E+04 0.99989368 4.61600705 1.50600643 0.68395924E-07 0.53000000E+04 0.99987968 4.55703927 1.50702831 0.64381108E-07 0.53500000E+04 0.99986507 4.50274287 1.50782763 0.60661703E-07 0.54000000E+04 0.99985005 4.45320141 1.50841495 0.57217187E-07 0.54500000E+04 0.99983479 4.40848755 1.50880708 0.54028406E-07 0.55000000E+04 0.99981949 4.36866246 1.50902582 0.51079284E-07 0.55500000E+04 0.99980434 4.33377522 1.50909324 0.48164728E-07 0.56000000E+04 0.99978949 4.30386253 1.50902145 0.45640253E-07 0.56500000E+04 0.99977510 4.27894890 1.50880168 0.43295752E-07 0.57000000E+04 0.99976130 4.25904740 1.50841680 0.41107855E-07 0.57500000E+04 0.99974816 4.24416049 1.50785283 0.39061626E-07 0.58000000E+04 0.99973576 4.23428100 1.50710367 0.37136378E-07 0.58500000E+04 0.99972413 4.22939253 1.50618427 0.35323081E-07 0.59000000E+04 0.99971328 4.22946945 1.50513490 0.33652102E-07 0.59500000E+04 0.99970319 4.23447651 1.50400808 0.32085705E-07 0.60000000E+04 0.99969385 4.24436836 1.50284498 0.30564626E-07 0.60500000E+04 0.99968520 4.25908945 1.50166096 0.29146963E-07 0.61000000E+04 0.99967720 4.27857447 1.50044288 0.27834472E-07 0.61500000E+04 0.99966981 4.30274928 1.49915891 0.26542607E-07 0.62000000E+04 0.99966297 4.33153204 1.49778701 0.25209475E-07 0.62500000E+04 0.99965664 4.36483405 1.49633767 0.24179420E-07 0.63000000E+04 0.99965078 4.40256025 1.49485412 0.22990059E-07 0.63500000E+04 0.99964534 4.44460927 1.49339138 0.21871054E-07 0.64000000E+04 0.99964028 4.49087361 1.49198832 0.21271427E-07 0.64500000E+04 0.99963556 4.54123994 1.49064787 0.20393079E-07 0.65000000E+04 0.99963115 4.59558988 1.48933701 0.18945466E-07 0.65500000E+04 0.99962701 4.65380103 1.48801508 0.18756293E-07 0.66000000E+04 0.99962312 4.71574794 1.48666722 0.19294318E-07 0.66500000E+04 0.99961945 4.78130289 1.48531810 0.17621767E-07 0.67000000E+04 0.99961597 4.85033635 1.48401671 0.16701982E-07 0.67500000E+04 0.99961267 4.92271727 1.48280410 0.21070926E-07 0.68000000E+04 0.99960953 4.99831337 1.48168627 0.24721848E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16700000E+02 0.68500000E+04 0.99960654 5.07699163 1.48063057 0.24024078E-07 0.69000000E+04 0.99960370 5.15861890 1.47959238 0.32306145E-07 0.69500000E+04 0.99960099 5.24306251 1.47854992 0.57040720E-07 0.70000000E+04 0.99959843 5.33019084 1.47752082 0.82687324E-07 0.70500000E+04 0.99959599 5.41987360 1.47654862 0.10994587E-06 0.71000000E+04 0.99959369 5.51198221 1.47566940 0.17677296E-06 0.71500000E+04 0.99959150 5.60638997 1.47488352 0.30292983E-06 0.72000000E+04 0.99958942 5.70297241 1.47415430 0.46530204E-06 0.72500000E+04 0.99958745 5.80160761 1.47343673 0.67922401E-06 0.73000000E+04 0.99958554 5.90217653 1.47271221 0.10413505E-05 0.73500000E+04 0.99958370 6.00456325 1.47200159 0.16280304E-05 0.74000000E+04 0.99958187 6.10865513 1.47134743 0.24339367E-05 0.74500000E+04 0.99958003 6.21434299 1.47077951 0.35095937E-05 0.75000000E+04 0.99957812 6.32152118 1.47028956 0.50771909E-05 0.75500000E+04 0.99957609 6.43008772 1.46983594 0.73866311E-05 0.76000000E+04 0.99957383 6.53994437 1.46937585 0.10543975E-04 0.76500000E+04 0.99957126 6.65099669 1.46889844 0.14665807E-04 0.77000000E+04 0.99956824 6.76315405 1.46843160 0.20161370E-04 0.77500000E+04 0.99956461 6.87632954 1.46801830 0.27649107E-04 0.78000000E+04 0.99956014 6.99043993 1.46768124 0.37580326E-04 0.78500000E+04 0.99955457 7.10540552 1.46740299 0.50186735E-04 0.79000000E+04 0.99954756 7.22115008 1.46713813 0.65901637E-04 0.79500000E+04 0.99953866 7.33760063 1.46684891 0.85585599E-04 0.80000000E+04 0.99952735 7.45468728 1.46653450 0.11008511E-03 0.80500000E+04 0.99951297 7.57234304 1.46623011 0.13965996E-03 0.81000000E+04 0.99949469 7.69050355 1.46597779 0.17406376E-03 0.81500000E+04 0.99947155 7.80910686 1.46579188 0.21308990E-03 0.82000000E+04 0.99944238 7.92809323 1.46564606 0.25664842E-03 0.82500000E+04 0.99940582 8.04740494 1.46549330 0.30410279E-03 0.83000000E+04 0.99936026 8.16698602 1.46530334 0.35370202E-03 0.83500000E+04 0.99930385 8.28678204 1.46508618 0.40289699E-03 0.84000000E+04 0.99923444 8.40673985 1.46488288 0.44914420E-03 0.84500000E+04 0.99914955 8.52680727 1.46473209 0.49024160E-03 0.85000000E+04 0.99904637 8.64693280 1.46463843 0.52401350E-03 0.85500000E+04 0.99892166 8.76706532 1.46456765 0.54812761E-03 0.86000000E+04 0.99877175 8.88715378 1.46447356 0.56061535E-03 0.86500000E+04 0.99859250 9.00714697 1.46433534 0.56068173E-03 0.87000000E+04 0.99837922 9.12699323 1.46417364 0.54900298E-03 0.87500000E+04 0.99812669 9.24664033 1.46403309 0.52733406E-03 0.88000000E+04 0.99782909 9.36603534 1.46394639 0.49801215E-03 0.88500000E+04 0.99748005 9.48512463 1.46390757 0.46382987E-03 0.89000000E+04 0.99707256 9.60385390 1.46387595 0.42818602E-03 0.89500000E+04 0.99659904 9.72216827 1.46380871 0.39508905E-03 0.90000000E+04 0.99605129 9.84001234 1.46369570 0.36887394E-03 0.90500000E+04 0.99542050 9.95733016 1.46356701 0.35386785E-03 0.91000000E+04 0.99469721 10.07406519 1.46346807 0.35428865E-03 0.91500000E+04 0.99387124 10.19016001 1.46342318 0.37442669E-03 0.92000000E+04 0.99293164 10.30555597 1.46341567 0.41898049E-03 0.92500000E+04 0.99186654 10.42019270 1.46340062 0.49341646E-03 0.93000000E+04 0.99066307 10.53400752 1.46334130 0.60424654E-03 0.93500000E+04 0.98930724 10.64693496 1.46323935 0.75917071E-03 0.94000000E+04 0.98778387 10.75890640 1.46313305 0.96700717E-03 0.94500000E+04 0.98607653 10.86984998 1.46306594 0.12374114E-02 0.95000000E+04 0.98416763 10.97969102 1.46305191 0.15804429E-02 0.95500000E+04 0.98203859 11.08835285 1.46306331 0.20060355E-02 0.96000000E+04 0.97967009 11.19575819 1.46305237 0.25232632E-02 0.96500000E+04 0.97704242 11.30183088 1.46298994 0.31393060E-02 0.97000000E+04 0.97413596 11.40649801 1.46288980 0.38581922E-02 0.97500000E+04 0.97093166 11.50969214 1.46279762 0.46796785E-02 0.98000000E+04 0.96741153 11.61135344 1.46275434 0.55986651E-02 0.98500000E+04 0.96355916 11.71143177 1.46276377 0.66054665E-02 0.99000000E+04 0.95936021 11.80988840 1.46278881 0.76870683E-02 0.99500000E+04 0.95480282 11.90669745 1.46278004 0.88292582E-02 0.10000000E+05 0.94987797 12.00184695 1.46271525 0.10019193E-01 0.10050000E+05 0.94457978 12.09533936 1.46261748 0.11247653E-01 0.10100000E+05 0.93890558 12.18719168 1.46253625 0.12510206E-01 0.10150000E+05 0.93285599 12.27743485 1.46250824 0.13806961E-01 0.10200000E+05 0.92643462 12.36611240 1.46252921 0.15140896E-01 0.10250000E+05 0.91964767 12.45327841 1.46255753 0.16515141E-01 0.10300000E+05 0.91250339 12.53899476 1.46254707 0.17929955E-01 0.10350000E+05 0.90501131 12.62332797 1.46248430 0.19380320E-01 0.10400000E+05 0.89718158 12.70634596 1.46239861 0.20854986E-01 0.10450000E+05 0.88902434 12.78811506 1.46233732 0.22337283E-01 0.10500000E+05 0.88054935 12.86869788 1.46232724 0.23807354E-01 0.10550000E+05 0.87176587 12.94815214 1.46235411 0.25245215E-01 0.10600000E+05 0.86268277 13.02653066 1.46237434 0.26633565E-01 0.10650000E+05 0.85330889 13.10388240 1.46235047 0.27959351E-01 0.10700000E+05 0.84365351 13.18025404 1.46228264 0.29213591E-01 0.10750000E+05 0.83372670 13.25569179 1.46220889 0.30389890E-01 0.10800000E+05 0.82353958 13.33024283 1.46217337 0.31482589E-01 0.10850000E+05 0.81310435 13.40395593 1.46219006 0.32485417E-01 0.10900000E+05 0.80243405 13.47688126 1.46223121 0.33391077E-01 0.10950000E+05 0.79154222 13.54906927 1.46224820 0.34191866E-01 0.11000000E+05 0.78044243 13.62056895 1.46220999 0.34880781E-01 0.11050000E+05 0.76914793 13.69142597 1.46212955 0.35452329E-01 0.11100000E+05 0.75767132 13.76168097 1.46205494 0.35902550E-01 0.11150000E+05 0.74602447 13.83136839 1.46203142 0.36228452E-01 0.11200000E+05 0.73421858 13.90051598 1.46206654 0.36427265E-01 0.11250000E+05 0.72226425 13.96914497 1.46212447 0.36496097E-01 0.11300000E+05 0.71017171 14.03727074 1.46215202 0.36432515E-01 0.11350000E+05 0.69795097 14.10490384 1.46211814 0.36235965E-01 0.11400000E+05 0.68561192 14.17205098 1.46203790 0.35909247E-01 0.11450000E+05 0.67316444 14.23871609 1.46196041 0.35459081E-01 0.11500000E+05 0.66061841 14.30490111 1.46193111 0.34895294E-01 0.11550000E+05 0.64798375 14.37060658 1.46195987 0.34228786E-01 0.11600000E+05 0.63527039 14.43583205 1.46201661 0.33469093E-01 0.11650000E+05 0.62248829 14.50057622 1.46205381 0.32622960E-01 0.11700000E+05 0.60964747 14.56483692 1.46204078 0.31694919E-01 0.11750000E+05 0.59675793 14.62861070 1.46198482 0.30689524E-01 0.11800000E+05 0.58382969 14.69189236 1.46192184 0.29613890E-01 0.11850000E+05 0.57087268 14.75467405 1.46188730 0.28479163E-01 0.11900000E+05 0.55789676 14.81694447 1.46189323 0.27300127E-01 0.11950000E+05 0.54491165 14.87868805 1.46192448 0.26093012E-01 0.12000000E+05 0.53192697 14.93988446 1.46195215 0.24872521E-01 0.12050000E+05 0.51895229 15.00050857 1.46195545 0.23649773E-01 0.12100000E+05 0.50599720 15.06053089 1.46193521 0.22432279E-01 0.12150000E+05 0.49307142 15.11991846 1.46190679 0.21225792E-01 0.12200000E+05 0.48018492 15.17863606 1.46188424 0.20036813E-01 0.12250000E+05 0.46734796 15.23664741 1.46187241 0.18874330E-01 0.12300000E+05 0.45457116 15.29391613 1.46186846 0.17749672E-01 0.12350000E+05 0.44186546 15.35040636 1.46186713 0.16674499E-01 0.12400000E+05 0.42924208 15.40608291 1.46186764 0.15658179E-01 0.12450000E+05 0.41671241 15.46091091 1.46187393 0.14706226E-01 0.12500000E+05 0.40428796 15.51485527 1.46188509 0.13820633E-01 0.12550000E+05 0.39198024 15.56787997 1.46189066 0.13001639E-01 0.12600000E+05 0.37980069 15.61994749 1.46187931 0.12249743E-01 0.12650000E+05 0.36776064 15.67101846 1.46184992 0.11566726E-01 0.12700000E+05 0.35587127 15.72105151 1.46181482 0.10955122E-01 0.12750000E+05 0.34414355 15.77000361 1.46179502 0.10416605E-01 0.12800000E+05 0.33258823 15.81783048 1.46180661 0.99505087E-02 0.12850000E+05 0.32121581 15.86448730 1.46184406 0.95535134E-02 0.12900000E+05 0.31003642 15.90992946 1.46188049 0.92205890E-02 0.12950000E+05 0.29905986 15.95411330 1.46188747 0.89464726E-02 0.13000000E+05 0.28829547 15.99699661 1.46185501 0.87267313E-02 0.13050000E+05 0.27775211 16.03853908 1.46179867 0.85578385E-02 0.13100000E+05 0.26743805 16.07870240 1.46175225 0.84363480E-02 0.13150000E+05 0.25736098 16.11745037 1.46174645 0.83578890E-02 0.13200000E+05 0.24752787 16.15474891 1.46178460 0.83168075E-02 0.13250000E+05 0.23794498 16.19056631 1.46183993 0.83067083E-02 0.13300000E+05 0.22861778 16.22487360 1.46187511 0.83214443E-02 0.13350000E+05 0.21955099 16.25764540 1.46186472 0.83558425E-02 0.13400000E+05 0.21074854 16.28886094 1.46181036 0.84057553E-02 0.13450000E+05 0.20221358 16.31850525 1.46174278 0.84675341E-02 0.13500000E+05 0.19394854 16.34657043 1.46170379 0.85373845E-02 0.13550000E+05 0.18595506 16.37305672 1.46171646 0.86111325E-02 0.13600000E+05 0.17823406 16.39797342 1.46177140 0.86845754E-02 0.13650000E+05 0.17078570 16.42133960 1.46183397 0.87541015E-02 0.13700000E+05 0.16360942 16.44318483 1.46186178 0.88170804E-02 0.13750000E+05 0.15670392 16.46354982 1.46183024 0.88717594E-02 0.13800000E+05 0.15006725 16.48248734 1.46175359 0.89168328E-02 0.13850000E+05 0.14369679 16.50006313 1.46167896 0.89510336E-02 0.13900000E+05 0.13758933 16.51635692 1.46165299 0.89730220E-02 0.13950000E+05 0.13174109 16.53146323 1.46169244 0.89816243E-02 0.14000000E+05 0.12614777 16.54549188 1.46177281 0.89761834E-02 0.14050000E+05 0.12080458 16.55856807 1.46183754 0.89567089E-02 0.14100000E+05 0.11570624 16.57083197 1.46183488 0.89236837E-02 0.14150000E+05 0.11084706 16.58243795 1.46175969 0.88777104E-02 0.14200000E+05 0.10622096 16.59355345 1.46166041 0.88192851E-02 0.14250000E+05 0.10182149 16.60435759 1.46160245 0.87487993E-02 0.14300000E+05 0.09764190 16.61503941 1.46162452 0.86667222E-02 0.14350000E+05 0.09367516 16.62579590 1.46171074 0.85737836E-02 0.14400000E+05 0.08991400 16.63682945 1.46179491 0.84709921E-02 0.14450000E+05 0.08635097 16.64834503 1.46180886 0.83594622E-02 0.14500000E+05 0.08297844 16.66054701 1.46173822 0.82401894E-02 0.14550000E+05 0.07978868 16.67363566 1.46163282 0.81139703E-02 0.14600000E+05 0.07677385 16.68780361 1.46156546 0.79814773E-02 0.14650000E+05 0.07392608 16.70323232 1.46158097 0.78433861E-02 0.14700000E+05 0.07123745 16.72008866 1.46166307 0.77004532E-02 0.14750000E+05 0.06870010 16.73852175 1.46174161 0.75534854E-02 0.14800000E+05 0.06630619 16.75866004 1.46175072 0.74032406E-02 0.14850000E+05 0.06404797 16.78060895 1.46168367 0.72503413E-02 0.14900000E+05 0.06191780 16.80444880 1.46159230 0.70952769E-02 0.14950000E+05 0.05990817 16.83023349 1.46154098 0.69384851E-02 0.15000000E+05 0.05801173 16.85798969 1.46156168 0.67804150E-02 0.15050000E+05 0.05622132 16.88771670 1.46163017 0.66215353E-02 0.15100000E+05 0.05452997 16.91938700 1.46168204 0.64622899E-02 0.15150000E+05 0.05293094 16.95294735 1.46167221 0.63030552E-02 0.15200000E+05 0.05141775 16.98832050 1.46161229 0.61441376E-02 0.15250000E+05 0.04998415 17.02540738 1.46155061 0.59858025E-02 0.15300000E+05 0.04862415 17.06408972 1.46152857 0.58283173E-02 0.15350000E+05 0.04733207 17.10423294 1.46155531 0.56719624E-02 0.15400000E+05 0.04610250 17.14568927 1.46160134 0.55170137E-02 0.15450000E+05 0.04493033 17.18830088 1.46161940 0.53637185E-02 0.15500000E+05 0.04381073 17.23190313 1.46159308 0.52122822E-02 0.15550000E+05 0.04273921 17.27632754 1.46154861 0.50628789E-02 0.15600000E+05 0.04171155 17.32140475 1.46152086 0.49156690E-02 0.15650000E+05 0.04072385 17.36696718 1.46152369 0.47708134E-02 0.15700000E+05 0.03977250 17.41285139 1.46154841 0.46284697E-02 0.15750000E+05 0.03885419 17.45890017 1.46156954 0.44887736E-02 0.15800000E+05 0.03796587 17.50496421 1.46156161 0.43518312E-02 0.15850000E+05 0.03710481 17.55090349 1.46153078 0.42177260E-02 0.15900000E+05 0.03626852 17.59658831 1.46150603 0.40865287E-02 0.15950000E+05 0.03545476 17.64190000 1.46150403 0.39582988E-02 0.16000000E+05 0.03466154 17.68673135 1.46151880 0.38330830E-02 0.16050000E+05 0.03388711 17.73098679 1.46153549 0.37109172E-02 0.16100000E+05 0.03312992 17.77458233 1.46153772 0.35918187E-02 0.16150000E+05 0.03238861 17.81744529 1.46151706 0.34757816E-02 0.16200000E+05 0.03166202 17.85951392 1.46149085 0.33627883E-02 0.16250000E+05 0.03094916 17.90073678 1.46148257 0.32528269E-02 0.16300000E+05 0.03024916 17.94107215 1.46149387 0.31458902E-02 0.16350000E+05 0.02956133 17.98048733 1.46151033 0.30419553E-02 0.16400000E+05 0.02888507 18.01895784 1.46151891 0.29409778E-02 0.16450000E+05 0.02821990 18.05646671 1.46151108 0.28429058E-02 0.16500000E+05 0.02756543 18.09300364 1.46148783 0.27476950E-02 0.16550000E+05 0.02692135 18.12856426 1.46146940 0.26553045E-02 0.16600000E+05 0.02628743 18.16314940 1.46147123 0.25656820E-02 0.16650000E+05 0.02566349 18.19676434 1.46148575 0.24787626E-02 0.16700000E+05 0.02504939 18.22941822 1.46149874 0.23944848E-02 0.16750000E+05 0.02444504 18.26112335 1.46150208 0.23128000E-02 0.16800000E+05 0.02385039 18.29189471 1.46149166 0.22336619E-02 0.16850000E+05 0.02326540 18.32174940 1.46147170 0.21570083E-02 0.16900000E+05 0.02269006 18.35070620 1.46146063 0.20827680E-02 0.16950000E+05 0.02212435 18.37878518 1.46146632 0.20108822E-02 0.17000000E+05 0.02156830 18.40600731 1.46147763 0.19413112E-02 0.17050000E+05 0.02102191 18.43239422 1.46148560 0.18740166E-02 0.17100000E+05 0.02048519 18.45796787 1.46148725 0.18089413E-02 0.17150000E+05 0.01995817 18.48275039 1.46147935 0.17460142E-02 0.17200000E+05 0.01944084 18.50676388 1.46146523 0.16851701E-02 0.17250000E+05 0.01893323 18.53003029 1.46145940 0.16263576E-02 0.17300000E+05 0.01843532 18.55257127 1.46146421 0.15695279E-02 0.17350000E+05 0.01794711 18.57440810 1.46146936 0.15146232E-02 0.17400000E+05 0.01746859 18.59556162 1.46147300 0.14615826E-02 0.17450000E+05 0.01699975 18.61605220 1.46147567 0.14103547E-02 0.17500000E+05 0.01654055 18.63589972 1.46147261 0.13608961E-02 0.17550000E+05 0.01609096 18.65512352 1.46146456 0.13131565E-02 0.17600000E+05 0.01565093 18.67374246 1.46146177 0.12670720E-02 0.17650000E+05 0.01522043 18.69177485 1.46146343 0.12225770E-02 0.17700000E+05 0.01479938 18.70923848 1.46146247 0.11796197E-02 0.17750000E+05 0.01438772 18.72615069 1.46146325 0.11381630E-02 0.17800000E+05 0.01398538 18.74252831 1.46146759 0.10981717E-02 0.17850000E+05 0.01359228 18.75838776 1.46146884 0.10596014E-02 0.17900000E+05 0.01320834 18.77374497 1.46146582 0.10223988E-02 0.17950000E+05 0.01283346 18.78861548 1.46146524 0.98651013E-03 0.18000000E+05 0.01246754 18.80301440 1.46146440 0.95188640E-03 0.18050000E+05 0.01211049 18.81695646 1.46145936 0.91848218E-03 0.18100000E+05 0.01176219 18.83045601 1.46145808 0.88625415E-03 0.18150000E+05 0.01142253 18.84352701 1.46146219 0.85516234E-03 0.18200000E+05 0.01109139 18.85618304 1.46146511 0.82517141E-03 0.18250000E+05 0.01076864 18.86843733 1.46146609 0.79624894E-03 0.18300000E+05 0.01045417 18.88030272 1.46146884 0.76836263E-03 0.18350000E+05 0.01014784 18.89179172 1.46146829 0.74147820E-03 0.18400000E+05 0.00984952 18.90291644 1.46146171 0.71555777E-03 0.18450000E+05 0.00955908 18.91368869 1.46145792 0.69055840E-03 0.18500000E+05 0.00927637 18.92411987 1.46145843 0.66643564E-03 0.18550000E+05 0.00900125 18.93422102 1.46145998 0.64315251E-03 0.18600000E+05 0.00873358 18.94400281 1.46146464 0.62068669E-03 0.18650000E+05 0.00847322 18.95347551 1.46147267 0.59902680E-03 0.18700000E+05 0.00822002 18.96264904 1.46147535 0.57815944E-03 0.18750000E+05 0.00797383 18.97153295 1.46146914 0.55805886E-03 0.18800000E+05 0.00773451 18.98013644 1.46146209 0.53868797E-03 0.18850000E+05 0.00750191 18.98846832 1.46145637 0.52000680E-03 0.18900000E+05 0.00727588 18.99653705 1.46145458 0.50198005E-03 0.18950000E+05 0.00705627 19.00435072 1.46146252 0.48458033E-03 0.19000000E+05 0.00684294 19.01191706 1.46147651 0.46778962E-03 0.19050000E+05 0.00663574 19.01924347 1.46148383 0.45159825E-03 0.19100000E+05 0.00643453 19.02633702 1.46147942 0.43599809E-03 0.19150000E+05 0.00623915 19.03320448 1.46146967 0.42097310E-03 0.19200000E+05 0.00604948 19.03985232 1.46145749 0.40649612E-03 0.19250000E+05 0.00586535 19.04628672 1.46145164 0.39253620E-03 0.19300000E+05 0.00568665 19.05251357 1.46146141 0.37906850E-03 0.19350000E+05 0.00551322 19.05853853 1.46147972 0.36607642E-03 0.19400000E+05 0.00534493 19.06436698 1.46149130 0.35354606E-03 0.19450000E+05 0.00518165 19.07000409 1.46149015 0.34146198E-03 0.19500000E+05 0.00502324 19.07545481 1.46148012 0.32980877E-03 0.19550000E+05 0.00486958 19.08072386 1.46146362 0.31857314E-03 0.19600000E+05 0.00472054 19.08581576 1.46145392 0.30774176E-03 0.19650000E+05 0.00457598 19.09073482 1.46146296 0.29729854E-03 0.19700000E+05 0.00443580 19.09548516 1.46148206 0.28722713E-03 0.19750000E+05 0.00429986 19.10007072 1.46149624 0.27751570E-03 0.19800000E+05 0.00416806 19.10449532 1.46149971 0.26815523E-03 0.19850000E+05 0.00404026 19.10876262 1.46149279 0.25913143E-03 0.19900000E+05 0.00391637 19.11287615 1.46147538 0.25042268E-03 0.19950000E+05 0.00379627 19.11683935 1.46146279 0.24201057E-03 0.20000000E+05 0.00367984 19.12065551 1.46146863 0.23389218E-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 -0.013305 0.40270 2 0.1554312 -0.020280 -0.15196 3 0.1597487 -0.014563 -0.68607 4 0.1640662 -0.002035 -1.21159 5 0.1683837 0.008525 -1.73845 6 0.1727013 0.011107 -2.26886 7 0.1770188 0.005873 -2.79419 8 0.1813363 -0.001865 2.98236 9 0.1856539 -0.006112 2.50108 10 0.1899714 -0.004586 2.03896 11 0.1942889 0.000216 1.58130 12 0.1986065 0.003780 1.11478 13 0.2029240 0.003499 0.63879 14 0.2072415 0.000471 0.16839 15 0.2115591 -0.002080 -0.28084 16 0.2158766 -0.001957 -0.71029 17 0.2201941 0.000212 -1.13682 18 0.2245117 0.001963 -1.57615 19 0.2288292 0.001553 -2.02440 20 0.2331467 -0.000397 -2.45914 21 0.2374643 -0.001681 -2.86656 22 0.2417818 -0.000867 3.02641 23 0.2460993 0.001130 2.63456 24 0.2504169 0.001968 2.23753 25 0.2547344 0.000521 1.85319 26 0.2590519 -0.001600 1.49729 27 0.2633695 -0.001730 1.16368 28 0.2676870 0.000522 0.83478 29 0.2720045 0.002390 0.50357 30 0.2763221 0.001250 0.18171 31 0.2806396 -0.001681 -0.11765 32 0.2849571 -0.002490 -0.39843 33 0.2892746 0.000174 -0.67571 34 0.2935922 0.002764 -0.95663 35 0.2979097 0.001466 -1.23164 36 0.3022272 -0.002111 -1.48904 37 0.3065448 -0.002774 -1.73249 38 0.3108623 0.000657 -1.97587 39 0.3151798 0.003155 -2.22438 40 0.3194974 0.000822 -2.46710 41 0.3238149 -0.002890 -2.69376 42 0.3281324 -0.002191 -2.91082 43 0.3324500 0.001893 -3.13211 44 0.3367675 0.002852 2.92495 45 0.3410850 -0.000912 2.70825 46 0.3454026 -0.003287 2.50718 47 0.3497201 -0.000377 2.30953 48 0.3540376 0.002934 2.10347 49 0.3583552 0.001078 1.89714 50 0.3626727 -0.002745 1.70617 51 0.3669902 -0.002001 1.52696 52 0.3713078 0.001910 1.34192 53 0.3756253 0.002128 1.14862 54 0.3799428 -0.001618 0.96581 55 0.3842604 -0.002628 0.80108 56 0.3885779 0.000764 0.63677 57 0.3928954 0.002350 0.45961 58 0.3972129 -0.000603 0.28583 59 0.4015305 -0.002556 0.13373 60 0.4058480 -0.000056 -0.01033 61 0.4101655 0.002080 -0.16885 62 0.4144831 -0.000026 -0.33164 63 0.4188006 -0.002254 -0.47124 64 0.4231181 -0.000553 -0.59476 65 0.4274357 0.001605 -0.73251 66 0.4317532 0.000211 -0.88238 67 0.4360707 -0.001830 -1.00886 68 0.4403883 -0.000722 -1.11099 69 0.4447058 0.001123 -1.22609 70 0.4490233 0.000244 -1.36118 71 0.4533409 -0.001380 -1.47325 72 0.4576584 -0.000716 -1.55237 73 0.4619759 0.000669 -1.64300 74 0.4662935 0.000230 -1.76228 75 0.4706110 -0.000894 -1.85946 76 0.4749285 -0.000680 -1.91507 77 0.4792461 0.000200 -1.98127 78 0.4835636 0.000227 -2.08554 79 0.4878811 -0.000476 -2.16912 80 0.4921987 -0.000827 -2.20368 81 0.4965162 -0.000284 -2.24995 82 0.5008337 0.000382 -2.34458 83 0.5051512 -0.000153 -2.41981 84 0.5094688 -0.001227 -2.44087 85 0.5137863 -0.000627 -2.47776 86 0.5181038 0.000804 -2.57160 87 0.5224214 -0.000077 -2.64350 88 0.5267389 -0.001861 -2.65858 89 0.5310564 -0.000518 -2.69763 90 0.5353740 0.001539 -2.79831 91 0.5396915 -0.000404 -2.86763 92 0.5440090 -0.002458 -2.88130 93 0.5483266 0.000349 -2.93263 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46649455D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9994600E+00 0.1175527E-01 0.1577756E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.8865029E-02 0 17 1 0 0.4999095E-01 0 21 1 1 0.9224045E+00 0 7 3 -3 0.4784039E-05 0 10 3 -2 0.3007763E-04 0 14 3 -1 0.1216553E-03 0 18 3 0 0.1315761E-02 0 22 3 1 0.1321175E-01 0 25 3 2 0.3231551E-02 0 28 3 3 0.2837659E-03 0 3 5 -5 0.6245407E-08 0 5 5 -4 0.1561108E-10 0 8 5 -3 0.1475390E-09 0 11 5 -2 0.9691704E-09 0 15 5 -1 0.2014467E-08 0 19 5 0 0.9608678E-08 0 23 5 1 0.1177167E-06 0 26 5 2 0.1920650E-07 0 29 5 3 0.9297550E-08 0 31 5 4 0.4713872E-08 0 33 5 5 0.2128106E-08 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.2480725E-15 1 0.7286604E-02 2 0.1508396E-02 3 0.6028520E-04 4 0.9429773E-05 5 0.3142415E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1523198E-16 1 0.3442285E-01 2 0.1448985E-01 3 0.1056379E-02 4 0.2173395E-04 5 0.1359340E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1618604E+00 1 0.5390848E+00 2 0.2110770E+00 3 0.1029756E-01 4 0.8464019E-04 5 0.1910540E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2050312E-16 1 0.1701061E-05 2 0.2573126E-05 3 0.2041971E-06 4 0.3056552E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1637957E-06 1 0.1706614E-04 2 0.9482613E-05 3 0.1718900E-05 4 0.1646175E-05 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.8429642E-17 1 0.1772832E-04 2 0.9325659E-04 3 0.1010686E-04 4 0.5635125E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1155881E-16 1 0.6798019E-03 2 0.6250882E-03 3 0.1080487E-04 4 0.6585432E-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 3 1 0 0.5011365E-02 1 0.5487226E-02 2 0.2623338E-02 3 0.8938129E-04 4 0.4417257E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5550471E-17 1 0.2661218E-02 2 0.5667369E-03 3 0.2889526E-05 4 0.7070171E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.3951947E-16 1 0.2681755E-03 2 0.1167306E-04 3 0.3672798E-05 4 0.2445250E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.6201236E-08 1 0.4417075E-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 = 0 5 -4 0 0.4263530E-18 1 0.1561108E-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 = 0 5 -3 0 0.2626788E-18 1 0.1475390E-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 v, j, mj = 0 5 -2 0 0.5348294E-09 1 0.4343410E-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 v, j, mj = 0 5 -1 0 0.5665346E-17 1 0.2014467E-08 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 5 0 0 0.2095325E-17 1 0.9608678E-08 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 5 1 0 0.7408528E-07 1 0.4363139E-07 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 5 2 0 0.3165928E-17 1 0.1920650E-07 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 5 3 0 0.5631346E-17 1 0.9297550E-08 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 5 4 0 0.1604585E-09 1 0.4553413E-08 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 5 5 0 0.3352188E-16 1 0.2128106E-08 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 = 0.9994600 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.015778 average diffraction energy (ev) = 0.011755 the reaction probability = 0.5399982D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46078027D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001252E+01 0.1990685E-01 0.1726427E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1600342E-01 0 17 1 0 0.7078019E-01 0 21 1 1 0.8755101E+00 0 7 3 -3 0.1285552E-04 0 10 3 -2 0.1294413E-03 0 14 3 -1 0.8407418E-03 0 18 3 0 0.4854519E-02 0 22 3 1 0.2343399E-01 0 25 3 2 0.8801210E-02 0 28 3 3 0.8657926E-03 0 3 5 -5 0.1133800E-06 0 5 5 -4 0.2176728E-07 0 8 5 -3 0.3138423E-07 0 11 5 -2 0.1308938E-06 0 15 5 -1 0.6504304E-06 0 19 5 0 0.2227421E-05 0 23 5 1 0.8152103E-05 0 26 5 2 0.3422096E-05 0 29 5 3 0.2728781E-05 0 31 5 4 0.4093000E-06 0 33 5 5 0.1689338E-05 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.2002342E-15 1 0.1194712E-01 2 0.3710204E-02 3 0.3346531E-03 4 0.1101226E-04 5 0.3098816E-06 6 0.1188309E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1374887E-16 1 0.3952893E-01 2 0.2723149E-01 3 0.3880176E-02 4 0.1390622E-03 5 0.4810607E-06 6 0.5006285E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1484271E+00 1 0.2336372E+00 2 0.4266810E+00 3 0.6508636E-01 4 0.1671819E-02 5 0.6447185E-05 6 0.8942840E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2241946E-17 1 0.5282242E-05 2 0.6067029E-05 3 0.9945245E-06 4 0.4310665E-06 5 0.8065892E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.3096239E-06 1 0.5384299E-04 2 0.6639553E-04 3 0.7502214E-05 4 0.1102246E-05 5 0.2886427E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1105961E-16 1 0.1648922E-03 2 0.6140831E-03 3 0.5986529E-04 4 0.1583192E-05 5 0.3180490E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.6941997E-18 1 0.1513091E-02 2 0.3039637E-02 3 0.2979329E-03 4 0.3774954E-05 5 0.8241743E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.4514229E-02 1 0.8146625E-02 2 0.9503231E-02 3 0.1245989E-02 4 0.2371491E-04 5 0.2065156E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.7319462E-17 1 0.5815645E-02 2 0.2847501E-02 3 0.1341413E-03 4 0.3816730E-05 5 0.1064247E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.8284533E-16 1 0.8003836E-03 2 0.5577425E-04 3 0.8459387E-05 4 0.1061672E-05 5 0.1136932E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2818135E-07 1 0.2508364E-07 2 0.5020241E-07 3 0.9912565E-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 5 -4 0 0.6199038E-18 1 0.1833615E-08 2 0.1429564E-07 3 0.5638022E-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 5 -3 0 0.6232577E-16 1 0.3663885E-08 2 0.1932522E-07 3 0.8395121E-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 5 -2 0 0.8677443E-08 1 0.3655135E-07 2 0.5857615E-07 3 0.2708883E-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 5 -1 0 0.1732345E-16 1 0.3271153E-06 2 0.2246792E-06 3 0.9863591E-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 5 0 0 0.2035633E-16 1 0.1163817E-05 2 0.1051288E-05 3 0.1231600E-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 5 1 0 0.3180006E-05 1 0.4286330E-05 2 0.6482943E-06 3 0.3747259E-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 5 2 0 0.3110695E-16 1 0.2616419E-05 2 0.7999305E-06 3 0.5746648E-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 5 3 0 0.9225065E-17 1 0.1871086E-05 2 0.7092873E-06 3 0.1484078E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1654797E-08 1 0.4403994E-07 2 0.2864998E-06 3 0.7710550E-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 5 5 0 0.7959530E-16 1 0.1310227E-05 2 0.3730363E-06 3 0.6075171E-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 = 1.0012518 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.017264 average diffraction energy (ev) = 0.019907 the reaction probability = -0.1251800D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45506598D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000838E+01 0.2950346E-01 0.1837033E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.2514841E-01 0 17 1 0 0.8398635E-01 0 21 1 1 0.8375373E+00 0 7 3 -3 0.4039953E-04 0 10 3 -2 0.4922600E-03 0 14 3 -1 0.3819153E-02 0 18 3 0 0.1247736E-01 0 22 3 1 0.2007234E-01 0 25 3 2 0.1490792E-01 0 28 3 3 0.2215969E-02 0 3 5 -5 0.1287023E-06 0 5 5 -4 0.1222088E-06 0 8 5 -3 0.2291108E-06 0 11 5 -2 0.6478202E-06 0 15 5 -1 0.5125885E-05 0 19 5 0 0.1596775E-04 0 23 5 1 0.6503090E-04 0 26 5 2 0.4223837E-04 0 29 5 3 0.8742730E-05 0 31 5 4 0.1550043E-05 0 33 5 5 0.1206521E-05 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.7558334E-14 1 0.1604425E-01 2 0.7538104E-02 3 0.1511703E-02 4 0.5358904E-04 5 0.5373548E-06 6 0.2306250E-06 7 0.1581519E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6508613E-16 1 0.3417683E-01 2 0.4036434E-01 3 0.8878653E-02 4 0.5595509E-03 5 0.6789343E-05 6 0.1780971E-06 7 0.6744843E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2026918E+00 1 0.6122474E-02 2 0.4095686E+00 3 0.2039408E+00 4 0.1502914E-01 5 0.1842411E-03 6 0.1548720E-06 7 0.3359418E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2394013E-15 1 0.1848615E-04 2 0.1797629E-04 3 0.2731918E-05 4 0.8964914E-06 5 0.3052592E-06 6 0.3426463E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.3145666E-06 1 0.1686011E-03 2 0.2901149E-03 3 0.3087863E-04 4 0.1314681E-05 5 0.1005589E-05 6 0.3047396E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2718406E-14 1 0.1032423E-02 2 0.2411079E-02 3 0.3700199E-03 4 0.5283697E-05 5 0.3129468E-06 6 0.3500713E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.5688548E-16 1 0.3170572E-02 2 0.7646026E-02 3 0.1595598E-02 4 0.6451118E-04 5 0.6330472E-06 6 0.1692309E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.4784285E-02 1 0.6727513E-03 2 0.9022805E-02 3 0.5248115E-02 4 0.3410545E-03 5 0.3320538E-05 6 0.6842248E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1717969E-16 1 0.7385708E-02 2 0.6662480E-02 3 0.8338428E-03 4 0.2538971E-04 5 0.4732939E-06 6 0.2861545E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1088987E-14 1 0.1871853E-02 2 0.3185136E-03 3 0.2202948E-04 4 0.3089567E-05 5 0.4747097E-06 6 0.8820084E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3380841E-07 1 0.1171208E-07 2 0.4633482E-07 3 0.1530433E-07 4 0.2154262E-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 5 -4 0 0.6298864E-17 1 0.3844775E-08 2 0.3619841E-07 3 0.6209913E-07 4 0.2006649E-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 5 -3 0 0.2411514E-16 1 0.3266619E-07 2 0.1134403E-06 3 0.4703607E-07 4 0.3596816E-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 5 -2 0 0.1769947E-07 1 0.1679493E-06 2 0.1610300E-06 3 0.2661548E-06 4 0.3498660E-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 5 -1 0 0.6304515E-17 1 0.1749544E-05 2 0.2304301E-05 3 0.9356253E-06 4 0.1364152E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.3096257E-16 1 0.8097726E-05 2 0.6771908E-05 3 0.8029468E-06 4 0.2951651E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3462867E-04 1 0.2672202E-04 2 0.3226770E-05 3 0.3206189E-06 4 0.1328267E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2005166E-16 1 0.3459390E-04 2 0.7152116E-05 3 0.2783671E-06 4 0.2139822E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.3828079E-16 1 0.6426853E-05 2 0.1838949E-05 3 0.3817573E-06 4 0.9517031E-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 5 4 0 0.2678654E-07 1 0.2693594E-06 2 0.5525379E-06 3 0.6119626E-06 4 0.8939699E-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 5 5 0 0.1137339E-15 1 0.3307825E-06 2 0.7895380E-06 3 0.6799339E-07 4 0.1820718E-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 = 1.0008384 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.018370 average diffraction energy (ev) = 0.029503 the reaction probability = -0.8384282D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44935169D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000428E+01 0.3966168E-01 0.2129705E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3302212E-01 0 17 1 0 0.8341603E-01 0 21 1 1 0.7905555E+00 0 7 3 -3 0.1379472E-03 0 10 3 -2 0.1373223E-02 0 14 3 -1 0.1009630E-01 0 18 3 0 0.1854254E-01 0 22 3 1 0.4067408E-01 0 25 3 2 0.1688554E-01 0 28 3 3 0.4708188E-02 0 3 5 -5 0.2116778E-06 0 5 5 -4 0.2407123E-06 0 8 5 -3 0.8969864E-06 0 11 5 -2 0.8098866E-05 0 15 5 -1 0.5844586E-04 0 19 5 0 0.8082701E-04 0 23 5 1 0.5237836E-03 0 26 5 2 0.2848285E-03 0 29 5 3 0.5281220E-04 0 31 5 4 0.5191308E-05 0 33 5 5 0.1444866E-05 0 1 7 -7 0.2247526E-17 0 2 7 -6 0.3625782E-18 0 4 7 -5 0.5060919E-10 0 6 7 -4 0.3506654E-18 0 9 7 -3 0.4723948E-17 0 12 7 -2 0.2189479E-10 0 16 7 -1 0.3254820E-18 0 20 7 0 0.3999817E-17 0 24 7 1 0.2530071E-07 0 27 7 2 0.4025785E-17 0 30 7 3 0.1592743E-17 0 32 7 4 0.1514470E-10 0 34 7 5 0.4680969E-17 0 35 7 6 0.2922165E-19 0 36 7 7 0.1049323E-09 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.3865384E-13 1 0.1729030E-01 2 0.1081693E-01 3 0.4544034E-02 4 0.3667416E-03 5 0.3797469E-05 6 0.2755401E-06 7 0.4542434E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1650050E-14 1 0.1678435E-01 2 0.4724787E-01 3 0.1785767E-01 4 0.1485399E-02 5 0.4014461E-04 6 0.5709644E-06 7 0.2559768E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1292201E+00 1 0.6366119E-01 2 0.2072208E+00 3 0.3259761E+00 4 0.6237363E-01 5 0.2092975E-02 6 0.1059686E-04 7 0.5609695E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.1012876E-13 1 0.5603602E-04 2 0.6618992E-04 3 0.1313419E-04 4 0.2137604E-05 5 0.3976134E-06 6 0.5186295E-07 7 0.1707756E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.5924193E-06 1 0.4611779E-03 2 0.8034565E-03 3 0.1004987E-03 4 0.6397519E-05 5 0.9798479E-06 6 0.1203391E-06 7 0.5218600E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.4027285E-13 1 0.3497097E-02 2 0.5182099E-02 3 0.1357011E-02 4 0.5929277E-04 5 0.6716454E-06 6 0.1279722E-06 7 0.1883122E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2302721E-15 1 0.4051700E-02 2 0.9909214E-02 3 0.4201154E-02 4 0.3711644E-03 5 0.9073283E-05 6 0.2341701E-06 7 0.1670903E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1776705E-01 1 0.7496261E-02 2 0.3534463E-02 3 0.9743944E-02 4 0.2077515E-02 5 0.5458932E-04 6 0.2523563E-06 7 0.3339736E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1079238E-14 1 0.7835832E-02 2 0.6930413E-02 3 0.1978089E-02 4 0.1367837E-03 5 0.4057463E-05 6 0.3656958E-06 7 0.3197015E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1740391E-13 1 0.3315429E-02 2 0.1177450E-02 3 0.1878428E-03 4 0.2661628E-04 5 0.8020253E-06 6 0.4823764E-07 7 0.3660319E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.9922376E-07 1 0.5027458E-07 2 0.1366796E-07 3 0.1705815E-07 4 0.2652267E-07 5 0.4930680E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1697237E-16 1 0.6759705E-08 2 0.6759470E-07 3 0.4025645E-07 4 0.1115817E-06 5 0.1451975E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.6260062E-16 1 0.9612359E-07 2 0.5240199E-06 3 0.5683167E-07 4 0.1674596E-06 5 0.5255164E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3251862E-08 1 0.1473815E-05 2 0.5338839E-05 3 0.7814002E-06 4 0.4389581E-06 5 0.6260212E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.5637729E-15 1 0.1643963E-04 2 0.3536400E-04 3 0.6210527E-05 4 0.3834811E-06 5 0.4822910E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1882591E-17 1 0.3406504E-04 2 0.4356901E-04 3 0.2950714E-05 4 0.1525753E-06 5 0.8966516E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.2274161E-03 1 0.2719969E-03 2 0.2298319E-04 3 0.8470095E-06 4 0.4576213E-06 5 0.8279234E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.3599390E-16 1 0.2175213E-03 2 0.6345746E-04 3 0.3661361E-05 4 0.8508228E-07 5 0.1032904E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1518546E-15 1 0.3764437E-04 2 0.1301384E-04 3 0.1513481E-05 4 0.5137659E-06 5 0.1267403E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.5239101E-07 1 0.2413780E-05 2 0.1508852E-05 3 0.5065824E-06 4 0.6575638E-06 5 0.5213869E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2394976E-15 1 0.6155258E-06 2 0.3321531E-06 3 0.3321946E-06 4 0.1565167E-06 5 0.8475563E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.2247526E-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 7 -6 0 0.3625782E-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 7 -5 0 0.5060919E-10 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 7 -4 0 0.3506654E-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 7 -3 0 0.4723948E-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 7 -2 0 0.2189479E-10 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 7 -1 0 0.3254820E-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 7 0 0 0.3999817E-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 7 1 0 0.2530071E-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 7 2 0 0.4025785E-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 7 3 0 0.1592743E-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 7 4 0 0.1514470E-10 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 7 5 0 0.4680969E-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 7 6 0 0.2922165E-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 7 7 0 0.1049323E-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 sum of the probabilities = 1.0004282 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.021297 average diffraction energy (ev) = 0.039662 the reaction probability = -0.4282253D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44363741D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001661E+01 0.4897739E-01 0.2601621E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3893570E-01 0 17 1 0 0.7471133E-01 0 21 1 1 0.7345896E+00 0 7 3 -3 0.4270348E-03 0 10 3 -2 0.2640502E-02 0 14 3 -1 0.1729219E-01 0 18 3 0 0.1799637E-01 0 22 3 1 0.8441862E-01 0 25 3 2 0.1910463E-01 0 28 3 3 0.7096459E-02 0 3 5 -5 0.3482278E-06 0 5 5 -4 0.4825390E-06 0 8 5 -3 0.5938404E-05 0 11 5 -2 0.6623789E-04 0 15 5 -1 0.2967488E-03 0 19 5 0 0.2343079E-03 0 23 5 1 0.2446623E-02 0 26 5 2 0.1122859E-02 0 29 5 3 0.2538602E-03 0 31 5 4 0.1648620E-04 0 33 5 5 0.4062431E-05 0 1 7 -7 0.3683878E-09 0 2 7 -6 0.3892138E-08 0 4 7 -5 0.6362132E-08 0 6 7 -4 0.1087133E-07 0 9 7 -3 0.2086442E-07 0 12 7 -2 0.1654043E-07 0 16 7 -1 0.5740038E-07 0 20 7 0 0.9958217E-07 0 24 7 1 0.2649615E-06 0 27 7 2 0.1147237E-06 0 30 7 3 0.1149643E-06 0 32 7 4 0.6450352E-07 0 34 7 5 0.2909005E-07 0 35 7 6 0.9225265E-08 0 36 7 7 0.6731375E-08 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.3708323E-12 1 0.1522634E-01 2 0.1402248E-01 3 0.8482138E-02 4 0.1166849E-02 5 0.3702250E-04 6 0.7864279E-06 7 0.8727285E-07 8 0.2746794E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1448230E-13 1 0.5062750E-02 2 0.3799609E-01 3 0.2757018E-01 4 0.3949203E-02 5 0.1312943E-03 6 0.1654201E-05 7 0.1426626E-06 8 0.1295537E-07 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.5877042E-01 1 0.1138049E+00 2 0.8895884E-01 3 0.3245174E+00 4 0.1373081E+00 5 0.1106759E-01 6 0.1617917E-03 7 0.5313016E-06 8 0.3454469E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.1031109E-12 1 0.1620306E-03 2 0.2167064E-03 3 0.4332160E-04 4 0.4115251E-05 5 0.7155673E-06 6 0.1346723E-06 7 0.1073173E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1161773E-05 1 0.1028944E-02 2 0.1378194E-02 3 0.2097920E-03 4 0.2064682E-04 5 0.1570918E-05 6 0.1749559E-06 7 0.1802118E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2369499E-12 1 0.8443983E-02 2 0.5969625E-02 3 0.2598213E-02 4 0.2744705E-03 5 0.5700969E-05 6 0.1684218E-06 7 0.2928992E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.3555787E-14 1 0.4330331E-02 2 0.5954758E-02 3 0.6422286E-02 4 0.1236638E-02 5 0.5131585E-04 6 0.1026540E-05 7 0.1673684E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.2792543E-01 1 0.2666893E-01 2 0.8818855E-02 3 0.1441816E-01 4 0.6170718E-02 5 0.4118019E-03 6 0.4703165E-05 7 0.1703448E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.3781457E-14 1 0.1120605E-01 2 0.6011796E-02 3 0.1432698E-02 4 0.4305499E-03 5 0.2264610E-04 6 0.8618756E-06 7 0.2421409E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2117456E-12 1 0.4326598E-02 2 0.2072178E-02 3 0.5604853E-03 4 0.1310170E-03 5 0.6039149E-05 6 0.1274386E-06 7 0.1377041E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1044083E-06 1 0.9550209E-07 2 0.8189237E-07 3 0.2460228E-07 4 0.2979652E-07 5 0.1082506E-07 6 0.1201198E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1767522E-15 1 0.7913343E-07 2 0.1611300E-06 3 0.7661076E-07 4 0.5744833E-07 5 0.1035329E-06 6 0.4683572E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1005552E-14 1 0.9409598E-06 2 0.4086327E-05 3 0.6402033E-06 4 0.1110806E-06 5 0.1559994E-06 6 0.3833964E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3091528E-08 1 0.1342977E-04 2 0.4582453E-04 3 0.6432483E-05 4 0.3942989E-06 5 0.1484499E-06 6 0.5268191E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.7854063E-14 1 0.1110874E-03 2 0.1631110E-03 3 0.2134096E-04 4 0.1071016E-05 5 0.1278197E-06 6 0.1067591E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.2511162E-16 1 0.1294124E-03 2 0.9953429E-04 3 0.4283061E-05 4 0.8653668E-06 5 0.1871445E-06 6 0.2568472E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.8327742E-03 1 0.1202265E-02 2 0.3482002E-03 3 0.5785516E-04 4 0.5357418E-05 5 0.1577212E-06 6 0.1346626E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1898030E-15 1 0.8765512E-03 2 0.2384287E-03 3 0.7566782E-05 4 0.1354405E-06 5 0.1459997E-06 6 0.3037088E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1505428E-14 1 0.1800901E-03 2 0.6376214E-04 3 0.9278155E-05 4 0.4632136E-06 5 0.2538109E-06 6 0.1273834E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.3559822E-06 1 0.7985688E-05 2 0.6980985E-05 3 0.3449021E-06 4 0.4635873E-06 5 0.3509022E-06 6 0.4151562E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2431755E-14 1 0.2738126E-06 2 0.2405007E-05 3 0.9277484E-06 4 0.3703246E-06 5 0.8486054E-07 6 0.6775593E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.3341760E-15 1 0.1717607E-09 2 0.1850790E-09 3 0.1154780E-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 7 -6 0 0.2324289E-17 1 0.3768412E-09 2 0.3477258E-08 3 0.3803880E-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 7 -5 0 0.1344399E-08 1 0.1446259E-08 2 0.3433679E-08 3 0.1377953E-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 7 -4 0 0.2258911E-17 1 0.9296900E-09 2 0.9564318E-08 3 0.3773193E-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 7 -3 0 0.2822213E-16 1 0.2641831E-08 2 0.1730130E-07 3 0.9212911E-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 7 -2 0 0.2096945E-09 1 0.7889207E-09 2 0.1472372E-07 3 0.8180858E-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 7 -1 0 0.1673596E-16 1 0.3625619E-08 2 0.4875115E-07 3 0.5023611E-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 7 0 0 0.4919723E-17 1 0.2021781E-07 2 0.7795758E-07 3 0.1406778E-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 7 1 0 0.6350652E-07 1 0.1470448E-06 2 0.5240948E-07 3 0.2000735E-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 7 2 0 0.5012663E-17 1 0.2248340E-07 2 0.8983048E-07 3 0.2409835E-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 7 3 0 0.2728658E-16 1 0.1013941E-07 2 0.1025822E-06 3 0.2242703E-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 7 4 0 0.9937228E-08 1 0.1980832E-07 2 0.2899063E-07 3 0.5767347E-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 7 5 0 0.3796142E-16 1 0.7573608E-08 2 0.2063292E-07 3 0.8835198E-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 7 6 0 0.2738256E-17 1 0.3561238E-08 2 0.5434237E-08 3 0.2297892E-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 7 7 0 0.3169864E-08 1 0.2853044E-08 2 0.5009887E-09 3 0.2074784E-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 sum of the probabilities = 1.0016612 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.026016 average diffraction energy (ev) = 0.048977 the reaction probability = -0.1661190D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43792312D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000744E+01 0.5580781E-01 0.3129813E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.4447125E-01 0 17 1 0 0.6075668E-01 0 21 1 1 0.6799333E+00 0 7 3 -3 0.1162789E-02 0 10 3 -2 0.3531919E-02 0 14 3 -1 0.2316434E-01 0 18 3 0 0.1776492E-01 0 22 3 1 0.1223207E+00 0 25 3 2 0.2840057E-01 0 28 3 3 0.8321478E-02 0 3 5 -5 0.1035452E-05 0 5 5 -4 0.1355954E-05 0 8 5 -3 0.3684064E-04 0 11 5 -2 0.2837109E-03 0 15 5 -1 0.8701266E-03 0 19 5 0 0.8753732E-03 0 23 5 1 0.4837595E-02 0 26 5 2 0.3196781E-02 0 29 5 3 0.7479409E-03 0 31 5 4 0.5181012E-04 0 33 5 5 0.7850853E-05 0 1 7 -7 0.2853539E-08 0 2 7 -6 0.4499041E-08 0 4 7 -5 0.2097841E-07 0 6 7 -4 0.1714261E-07 0 9 7 -3 0.3708749E-07 0 12 7 -2 0.1121648E-06 0 16 7 -1 0.2366887E-06 0 20 7 0 0.6154012E-06 0 24 7 1 0.2597334E-05 0 27 7 2 0.1337035E-05 0 30 7 3 0.3722829E-06 0 32 7 4 0.2310904E-06 0 34 7 5 0.4055179E-07 0 35 7 6 0.3019177E-07 0 36 7 7 0.4769869E-07 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.3429443E-11 1 0.8905595E-02 2 0.1944649E-01 3 0.1305051E-01 4 0.2781752E-02 5 0.2752877E-03 6 0.1142275E-04 7 0.1861320E-06 8 0.6039320E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.5199901E-13 1 0.7696849E-03 2 0.2307429E-01 3 0.2809600E-01 4 0.8330761E-02 5 0.4792878E-03 6 0.6287351E-05 7 0.3420402E-06 8 0.2006230E-07 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2854548E-01 1 0.1141997E+00 2 0.6189208E-01 3 0.2578055E+00 4 0.1849757E+00 5 0.3142012E-01 6 0.1089113E-02 7 0.5520845E-05 8 0.3205901E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.6880955E-12 1 0.4523340E-03 2 0.5434363E-03 3 0.1468944E-03 4 0.1862907E-04 5 0.1339571E-05 6 0.1452020E-06 7 0.9071229E-08 8 0.1196552E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2023953E-05 1 0.1820492E-02 2 0.1408683E-02 3 0.2397217E-03 4 0.5544148E-04 5 0.5141834E-05 6 0.3626380E-06 7 0.5137819E-07 8 0.1323388E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.4727929E-12 1 0.1581508E-01 2 0.3818684E-02 3 0.2990022E-02 4 0.5185697E-03 5 0.2112628E-04 6 0.7806682E-06 7 0.6584789E-07 8 0.2537826E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2421265E-13 1 0.6026021E-02 2 0.2398918E-02 3 0.6349763E-02 4 0.2776760E-02 5 0.2093053E-03 6 0.4020014E-05 7 0.1268668E-06 8 0.1844812E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.3102520E-01 1 0.4561144E-01 2 0.1287002E-01 3 0.1953557E-01 4 0.1162121E-01 5 0.1615189E-02 6 0.4184719E-04 7 0.1784423E-06 8 0.2417177E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5898658E-14 1 0.1376005E-01 2 0.1349616E-01 3 0.4167836E-03 4 0.6342120E-03 5 0.9139862E-04 6 0.1768504E-05 7 0.1948389E-06 8 0.2152890E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1617012E-11 1 0.4781430E-02 2 0.2165627E-02 3 0.8203555E-03 4 0.4918010E-03 5 0.6129899E-04 6 0.9378596E-06 7 0.2742560E-07 8 0.7256497E-09 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2752278E-06 1 0.3481661E-06 2 0.2831737E-06 3 0.4301702E-07 4 0.4768138E-07 5 0.3254626E-07 6 0.5639468E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.4736760E-14 1 0.1690399E-06 2 0.7618973E-06 3 0.2946112E-06 4 0.4170923E-07 5 0.3537275E-07 6 0.5332409E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1152104E-13 1 0.7010165E-05 2 0.2602710E-04 3 0.3253147E-05 4 0.1583972E-06 5 0.3176059E-06 6 0.7422173E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.6582423E-07 1 0.7721879E-04 2 0.1910270E-03 3 0.1395913E-04 4 0.1259315E-05 5 0.1363391E-06 6 0.4450692E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4042590E-13 1 0.4970870E-03 2 0.3501892E-03 3 0.1962189E-04 4 0.2942114E-05 5 0.2279623E-06 6 0.5841091E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.6511673E-15 1 0.5164300E-03 2 0.3347134E-03 3 0.1566599E-04 4 0.7965174E-05 5 0.4481509E-06 6 0.1505610E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1731499E-02 1 0.2002964E-02 2 0.8427515E-03 3 0.2200908E-03 4 0.3816915E-04 5 0.2074475E-05 6 0.4601076E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4807559E-15 1 0.2352384E-02 2 0.7956801E-03 3 0.4718527E-04 4 0.1272406E-05 5 0.8663349E-07 6 0.1723341E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1562599E-13 1 0.5898466E-03 2 0.1324856E-03 3 0.2302038E-04 4 0.1879080E-05 5 0.5395618E-06 6 0.1697578E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2450198E-06 1 0.2165894E-04 2 0.2627483E-04 3 0.2369424E-05 4 0.9293145E-06 5 0.2930195E-06 6 0.3958345E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.5061921E-13 1 0.3244275E-05 2 0.2987634E-05 3 0.8071568E-06 4 0.7126370E-06 5 0.7834007E-07 6 0.2080997E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.3299180E-16 1 0.8272305E-09 2 0.1037281E-08 3 0.9341172E-09 4 0.5491028E-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 7 -6 0 0.1698715E-16 1 0.6010226E-09 2 0.1024846E-08 3 0.2711225E-08 4 0.1619484E-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 7 -5 0 0.1167822E-08 1 0.1271379E-08 2 0.9431781E-08 3 0.8069401E-08 4 0.1038028E-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 7 -4 0 0.1097785E-16 1 0.9526678E-09 2 0.5008673E-08 3 0.8108864E-08 4 0.3072406E-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 7 -3 0 0.1927946E-17 1 0.2884647E-08 2 0.9224175E-08 3 0.1144685E-07 4 0.1353183E-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 7 -2 0 0.8369706E-09 1 0.1278802E-07 2 0.2307163E-07 3 0.6080616E-07 4 0.1466202E-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 7 -1 0 0.6876648E-16 1 0.2561392E-07 2 0.1283941E-06 3 0.7360325E-07 4 0.9077448E-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 7 0 0 0.2883968E-16 1 0.3198971E-06 2 0.1921261E-06 3 0.6669657E-07 4 0.3668142E-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 7 1 0 0.8020672E-06 1 0.1524950E-05 2 0.1288081E-06 3 0.1274831E-06 4 0.1402629E-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 7 2 0 0.4754149E-16 1 0.9253698E-06 2 0.2953393E-06 3 0.9933809E-07 4 0.1698738E-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 7 3 0 0.2306470E-16 1 0.7429135E-07 2 0.1934513E-06 3 0.8996973E-07 4 0.1457055E-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 7 4 0 0.9763875E-10 1 0.1923965E-07 2 0.4286579E-07 3 0.1424165E-06 4 0.2647081E-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 7 5 0 0.4559375E-17 1 0.7390761E-08 2 0.9347818E-08 3 0.1133112E-07 4 0.1248209E-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 7 6 0 0.1830901E-16 1 0.3581540E-08 2 0.1330906E-07 3 0.1056803E-07 4 0.2733133E-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 7 7 0 0.1288485E-07 1 0.1429822E-08 2 0.2448217E-07 3 0.7891212E-08 4 0.1010639E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0007440 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.031298 average diffraction energy (ev) = 0.055808 the reaction probability = -0.7439941D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 86439.0703 (a) ... Propagating the wavefunction 84532.7024 (b) Setup time 1722.4415 Saving the wave function for rerun 37.9325 Calculating averages 4.2194 Calculating and saving BK-coeffs 8.5162 Asymptotic analysis 2.2733 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 86308.0853 (a) ... FFTs along X and Y 4221.6890 Kinetic energy operation along Z 23311.4200 Kinetic energy operation along r 16060.1915 Potential energy multiplication 10991.1175 Legengre transforms 24104.2082 Shifting the wavefunction 1780.3272 Kinetic energy multiplications (xy) 408.6578 Absorbing the wavefunction 488.3721 Projection formalism 14.9056 Operations on specular grid 0.1639 ----------------------------------------------------- Sum 81381.0527 (b) ... Potential initialisation time 0.0000 Potential setup time 1698.5096 FFTs along X 2175.7985 FFTs along Y 2045.8905 Time spent on FGH for asympwf 0.3984 Ending date and time: Thu Jul 18 11:14:43 CEST 2019