Starting date and time: Fri Jul 19 16:03:55 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 20190719 at 160355.913 *** * 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: v0j3mj2-0.15eV-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: 3 * Initial rotational quantum number Mj: 2 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 3 * Mj in: 2 * 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 = 3 , MjIn = 2 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.30040741E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 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 = 136 iz = 135 iz = 137 iz = 138 iz = 140 iz = 139 iz = 141 iz = 142 iz = 144 iz = 148 iz = 152 iz = 146 iz = 156 iz = 150 iz = 160 iz = 145 iz = 154 iz = 149 iz = 158 iz = 153 iz = 162 iz = 157 iz = 161 iz = 143 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_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 = 0.16891842E+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 -0.086175 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.071703 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.042892 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.000000 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.056592 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.126395 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.208825 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.303218 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.408847 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.524938 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.650686 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.785270 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.927864 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.077654 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.233839 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.395646 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.562329 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.733178 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.907519 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.084717 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.264173 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.445329 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.627664 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.810693 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.993963 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.177055 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 1 0 -4.377131 0.423254 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.436991 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.464341 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.505058 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.558786 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.625062 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.703334 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.792975 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.893294 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.003555 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.122991 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.250815 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.386239 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.528478 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.676766 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.830359 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.988545 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.150644 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.316013 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.484044 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.654165 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.825832 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.998533 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.171781 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.345122 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.518132 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 energy initial v,j state = -4.800385 potential energy = -5.016742 rotational energy = 0.085396 vibrational energy = 0.130961 rovibrational energy = 0.216358 expectation value r = 1.472274 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** WARNING: Diffractional basis too small to describe all open channels! 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 351 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 36 * initial rotational state in basis, ichn = 196 ******************************************************************************** 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 = 6505 ******************************************************************************** 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 1.47227415 0.10000000E+01 0.50000000E+02 0.99999994 17.27377086 1.47228139 0.99999994E+00 0.10000000E+03 0.99999987 17.14754172 1.47228827 0.99999985E+00 0.15000000E+03 0.99999981 17.02131258 1.47228923 0.99999964E+00 0.20000000E+03 0.99999975 16.89508344 1.47228882 0.99999833E+00 0.25000000E+03 0.99999968 16.76885430 1.47228682 0.99998958E+00 0.30000000E+03 0.99999962 16.64262516 1.47227993 0.99993898E+00 0.35000000E+03 0.99999955 16.51639602 1.47227449 0.99969685E+00 0.40000000E+03 0.99999949 16.39016687 1.47228274 0.99874746E+00 0.45000000E+03 0.99999943 16.26393773 1.47228960 0.99569625E+00 0.50000000E+03 0.99999936 16.13770858 1.47228931 0.98760669E+00 0.55000000E+03 0.99999930 16.01147941 1.47228817 0.96972202E+00 0.60000000E+03 0.99999924 15.88525016 1.47228541 0.93629558E+00 0.65000000E+03 0.99999917 15.75902072 1.47227878 0.88265933E+00 0.70000000E+03 0.99999911 15.63279086 1.47227519 0.80756211E+00 0.75000000E+03 0.99999905 15.50656013 1.47228406 0.71431804E+00 0.80000000E+03 0.99999898 15.38032789 1.47229103 0.61002954E+00 0.85000000E+03 0.99999892 15.25409318 1.47228894 0.50340942E+00 0.90000000E+03 0.99999885 15.12785481 1.47228733 0.40241898E+00 0.95000000E+03 0.99999879 15.00161134 1.47228404 0.31270898E+00 0.10000000E+04 0.99999873 14.87536121 1.47227791 0.23716152E+00 0.10500000E+04 0.99999866 14.74910281 1.47227616 0.17627114E+00 0.11000000E+04 0.99999860 14.62283452 1.47228554 0.12890988E+00 0.11500000E+04 0.99999854 14.49655481 1.47229214 0.93104656E-01 0.12000000E+04 0.99999847 14.37026220 1.47228835 0.66633295E-01 0.12500000E+04 0.99999841 14.24395528 1.47228667 0.47394653E-01 0.13000000E+04 0.99999834 14.11763269 1.47228311 0.33589102E-01 0.13500000E+04 0.99999828 13.99129304 1.47227829 0.23771096E-01 0.14000000E+04 0.99999822 13.86493488 1.47227921 0.16829983E-01 0.14500000E+04 0.99999815 13.73855662 1.47229041 0.11939054E-01 0.15000000E+04 0.99999809 13.61215651 1.47229842 0.84968500E-02 0.15500000E+04 0.99999803 13.48573255 1.47229662 0.60728807E-02 0.16000000E+04 0.99999796 13.35928246 1.47229919 0.43625294E-02 0.16500000E+04 0.99999790 13.23280362 1.47230202 0.31518873E-02 0.17000000E+04 0.99999783 13.10629307 1.47230627 0.22914411E-02 0.17500000E+04 0.99999777 12.97974746 1.47231872 0.16769298E-02 0.18000000E+04 0.99999771 12.85316308 1.47234207 0.12356790E-02 0.18500000E+04 0.99999764 12.72653586 1.47236282 0.91697882E-03 0.19000000E+04 0.99999758 12.59986138 1.47237557 0.68536583E-03 0.19500000E+04 0.99999752 12.47313495 1.47239489 0.51595936E-03 0.20000000E+04 0.99999745 12.34635161 1.47241707 0.39123417E-03 0.20500000E+04 0.99999739 12.21950619 1.47244149 0.29879096E-03 0.21000000E+04 0.99999733 12.09259336 1.47247583 0.22981236E-03 0.21500000E+04 0.99999726 11.96560761 1.47251939 0.17799560E-03 0.22000000E+04 0.99999720 11.83854336 1.47255882 0.13881014E-03 0.22500000E+04 0.99999713 11.71139490 1.47259044 0.10898038E-03 0.23000000E+04 0.99999707 11.58415646 1.47262840 0.86124715E-04 0.23500000E+04 0.99999701 11.45682216 1.47266965 0.68500099E-04 0.24000000E+04 0.99999694 11.32938608 1.47271158 0.54823691E-04 0.24500000E+04 0.99999688 11.20184221 1.47276345 0.44145500E-04 0.25000000E+04 0.99999682 11.07418451 1.47282093 0.35757829E-04 0.25500000E+04 0.99999675 10.94640691 1.47287262 0.29130389E-04 0.26000000E+04 0.99999669 10.81850334 1.47291607 0.23863540E-04 0.26500000E+04 0.99999663 10.69046779 1.47296557 0.19654154E-04 0.27000000E+04 0.99999656 10.56229434 1.47301910 0.16271928E-04 0.27500000E+04 0.99999650 10.43397729 1.47307236 0.13539718E-04 0.28000000E+04 0.99999643 10.30551124 1.47313570 0.11321255E-04 0.28500000E+04 0.99999637 10.17689121 1.47320248 0.95109776E-05 0.29000000E+04 0.99999631 10.04811280 1.47326314 0.80266744E-05 0.29500000E+04 0.99999624 9.91917237 1.47331651 0.68037686E-05 0.30000000E+04 0.99999618 9.79006725 1.47337778 0.57920764E-05 0.30500000E+04 0.99999612 9.66079601 1.47344497 0.49513083E-05 0.31000000E+04 0.99999605 9.53135870 1.47351317 0.42496155E-05 0.31500000E+04 0.99999599 9.40175717 1.47359347 0.36615632E-05 0.32000000E+04 0.99999592 9.27199545 1.47367882 0.31667668E-05 0.32500000E+04 0.99999586 9.14208009 1.47376075 0.27488217E-05 0.33000000E+04 0.99999579 9.01202060 1.47384178 0.23944556E-05 0.33500000E+04 0.99999573 8.88182993 1.47393772 0.20928716E-05 0.34000000E+04 0.99999566 8.75152491 1.47404810 0.18352565E-05 0.34500000E+04 0.99999560 8.62112678 1.47416956 0.16144133E-05 0.35000000E+04 0.99999553 8.49066174 1.47431428 0.14244641E-05 0.35500000E+04 0.99999547 8.36016148 1.47447847 0.12603525E-05 0.36000000E+04 0.99999540 8.22966375 1.47465613 0.11185565E-05 0.36500000E+04 0.99999533 8.09921294 1.47485657 0.99547259E-06 0.37000000E+04 0.99999527 7.96886059 1.47509721 0.88828196E-06 0.37500000E+04 0.99999520 7.83866596 1.47538319 0.79463663E-06 0.38000000E+04 0.99999513 7.70869648 1.47571406 0.71259802E-06 0.38500000E+04 0.99999506 7.57902823 1.47610578 0.64055966E-06 0.39000000E+04 0.99999499 7.44974627 1.47656090 0.57716716E-06 0.39500000E+04 0.99999491 7.32094497 1.47707659 0.52105486E-06 0.40000000E+04 0.99999484 7.19272819 1.47766951 0.47164092E-06 0.40500000E+04 0.99999476 7.06520942 1.47835820 0.42785362E-06 0.41000000E+04 0.99999467 6.93851171 1.47915109 0.38894799E-06 0.41500000E+04 0.99999457 6.81276757 1.48004681 0.35427339E-06 0.42000000E+04 0.99999446 6.68811869 1.48105905 0.32327331E-06 0.42500000E+04 0.99999431 6.56471554 1.48218774 0.29549757E-06 0.43000000E+04 0.99999413 6.44271689 1.48342389 0.27059862E-06 0.43500000E+04 0.99999390 6.32228919 1.48477567 0.24810034E-06 0.44000000E+04 0.99999358 6.20360577 1.48624855 0.22812903E-06 0.44500000E+04 0.99999316 6.08684603 1.48783657 0.21019428E-06 0.45000000E+04 0.99999260 5.97219447 1.48952245 0.19400761E-06 0.45500000E+04 0.99999185 5.85983967 1.49129825 0.17931883E-06 0.46000000E+04 0.99999085 5.74997325 1.49314559 0.16594091E-06 0.46500000E+04 0.99998955 5.64278875 1.49503532 0.15374208E-06 0.47000000E+04 0.99998786 5.53848054 1.49695146 0.14261980E-06 0.47500000E+04 0.99998573 5.43724274 1.49887766 0.13248067E-06 0.48000000E+04 0.99998306 5.33926803 1.50078710 0.12323789E-06 0.48500000E+04 0.99997978 5.24474652 1.50264846 0.11481609E-06 0.49000000E+04 0.99997582 5.15386456 1.50443995 0.10714853E-06 0.49500000E+04 0.99997110 5.06680353 1.50614157 0.99961066E-07 0.50000000E+04 0.99996560 4.98373857 1.50773063 0.93590256E-07 0.50500000E+04 0.99995927 4.90483731 1.50920151 0.87744707E-07 0.51000000E+04 0.99995214 4.83025856 1.51055473 0.82344872E-07 0.51500000E+04 0.99994423 4.76015117 1.51178290 0.77331594E-07 0.52000000E+04 0.99993562 4.69465300 1.51287424 0.72669992E-07 0.52500000E+04 0.99992640 4.63389022 1.51381639 0.68340670E-07 0.53000000E+04 0.99991671 4.57797691 1.51459390 0.64327935E-07 0.53500000E+04 0.99990670 4.52701499 1.51518417 0.60614004E-07 0.54000000E+04 0.99989654 4.48109416 1.51557598 0.57180353E-07 0.54500000E+04 0.99988641 4.44029198 1.51576940 0.54007854E-07 0.55000000E+04 0.99987646 4.40467365 1.51577069 0.51076580E-07 0.55500000E+04 0.99986685 4.37429162 1.51559690 0.48178499E-07 0.56000000E+04 0.99985771 4.34918501 1.51527419 0.45665493E-07 0.56500000E+04 0.99984914 4.32937906 1.51482828 0.43325129E-07 0.57000000E+04 0.99984122 4.31488480 1.51427155 0.41141329E-07 0.57500000E+04 0.99983397 4.30569912 1.51360725 0.39088504E-07 0.58000000E+04 0.99982742 4.30180519 1.51283090 0.37167202E-07 0.58500000E+04 0.99982156 4.30317328 1.51193344 0.35369201E-07 0.59000000E+04 0.99981635 4.30976157 1.51091502 0.33695272E-07 0.59500000E+04 0.99981175 4.32151682 1.50979339 0.32157218E-07 0.60000000E+04 0.99980771 4.33837487 1.50859998 0.30674979E-07 0.60500000E+04 0.99980417 4.36026091 1.50736716 0.29226006E-07 0.61000000E+04 0.99980108 4.38708981 1.50611913 0.27917455E-07 0.61500000E+04 0.99979838 4.41876653 1.50486470 0.26679463E-07 0.62000000E+04 0.99979601 4.45518693 1.50359557 0.25241138E-07 0.62500000E+04 0.99979394 4.49623871 1.50229937 0.24130589E-07 0.63000000E+04 0.99979212 4.54180246 1.50097420 0.23142012E-07 0.63500000E+04 0.99979051 4.59175269 1.49963395 0.21939615E-07 0.64000000E+04 0.99978910 4.64595862 1.49830293 0.20911271E-07 0.64500000E+04 0.99978784 4.70428485 1.49700554 0.20504162E-07 0.65000000E+04 0.99978673 4.76659193 1.49575525 0.19630413E-07 0.65500000E+04 0.99978574 4.83273702 1.49454870 0.18098746E-07 0.66000000E+04 0.99978485 4.90257463 1.49337345 0.18213752E-07 0.66500000E+04 0.99978407 4.97595742 1.49222033 0.19267195E-07 0.67000000E+04 0.99978336 5.05273707 1.49109100 0.17676569E-07 0.67500000E+04 0.99978273 5.13276498 1.48999756 0.16775760E-07 0.68000000E+04 0.99978217 5.21589298 1.48895510 0.22613990E-07 0.68500000E+04 0.99978166 5.30197375 1.48797209 0.29407445E-07 0.69000000E+04 0.99978120 5.39086133 1.48704495 0.30993885E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.69500000E+04 0.99978078 5.48241153 1.48616288 0.41717676E-07 0.70000000E+04 0.99978040 5.57648237 1.48531695 0.75795032E-07 0.70500000E+04 0.99978003 5.67293457 1.48450594 0.11880735E-06 0.71000000E+04 0.99977968 5.77163199 1.48373601 0.16330012E-06 0.71500000E+04 0.99977933 5.87244194 1.48301505 0.24844380E-06 0.72000000E+04 0.99977897 5.97523554 1.48234556 0.41282325E-06 0.72500000E+04 0.99977856 6.07988781 1.48172168 0.64122264E-06 0.73000000E+04 0.99977809 6.18627787 1.48113360 0.92689012E-06 0.73500000E+04 0.99977750 6.29428906 1.48057456 0.13519779E-05 0.74000000E+04 0.99977674 6.40380902 1.48004449 0.20221950E-05 0.74500000E+04 0.99977573 6.51472981 1.47954836 0.29561533E-05 0.75000000E+04 0.99977436 6.62694791 1.47909077 0.41484164E-05 0.75500000E+04 0.99977247 6.74036424 1.47867068 0.57298247E-05 0.76000000E+04 0.99976989 6.85488405 1.47828075 0.79429065E-05 0.76500000E+04 0.99976637 6.97041685 1.47791217 0.10945247E-04 0.77000000E+04 0.99976158 7.08687622 1.47756059 0.14773361E-04 0.77500000E+04 0.99975516 7.20417971 1.47722804 0.19573244E-04 0.78000000E+04 0.99974661 7.32224865 1.47691995 0.25762238E-04 0.78500000E+04 0.99973535 7.44100798 1.47663958 0.33851900E-04 0.79000000E+04 0.99972068 7.56038605 1.47638414 0.44177864E-04 0.79500000E+04 0.99970176 7.68031442 1.47614575 0.56964638E-04 0.80000000E+04 0.99967759 7.80072759 1.47591688 0.72684287E-04 0.80500000E+04 0.99964703 7.92156283 1.47569547 0.92204424E-04 0.81000000E+04 0.99960872 8.04275983 1.47548558 0.11645883E-03 0.81500000E+04 0.99956109 8.16426052 1.47529318 0.14602487E-03 0.82000000E+04 0.99950234 8.28600868 1.47512062 0.18114808E-03 0.82500000E+04 0.99943035 8.40794953 1.47496403 0.22215617E-03 0.83000000E+04 0.99934269 8.53002933 1.47481543 0.26965648E-03 0.83500000E+04 0.99923647 8.65219471 1.47466862 0.32417936E-03 0.84000000E+04 0.99910831 8.77439199 1.47452367 0.38567888E-03 0.84500000E+04 0.99895418 8.89656644 1.47438620 0.45351104E-03 0.85000000E+04 0.99876930 9.01866136 1.47426227 0.52697290E-03 0.85500000E+04 0.99854802 9.14061730 1.47415323 0.60587349E-03 0.86000000E+04 0.99828364 9.26237122 1.47405424 0.69066829E-03 0.86500000E+04 0.99796832 9.38385593 1.47395742 0.78224966E-03 0.87000000E+04 0.99759302 9.50499975 1.47385801 0.88182904E-03 0.87500000E+04 0.99714743 9.62572653 1.47375806 0.99115589E-03 0.88000000E+04 0.99662002 9.74595610 1.47366428 0.11129028E-02 0.88500000E+04 0.99599810 9.86560508 1.47358234 0.12508518E-02 0.89000000E+04 0.99526804 9.98458811 1.47351222 0.14096542E-02 0.89500000E+04 0.99441537 10.10281931 1.47344799 0.15942377E-02 0.90000000E+04 0.99342514 10.22021388 1.47338202 0.18091288E-02 0.90500000E+04 0.99228206 10.33668971 1.47331115 0.20579935E-02 0.91000000E+04 0.99097082 10.45216873 1.47323945 0.23435152E-02 0.91500000E+04 0.98947625 10.56657807 1.47317461 0.26675087E-02 0.92000000E+04 0.98778351 10.67985075 1.47312165 0.30310558E-02 0.92500000E+04 0.98587820 10.79192611 1.47307893 0.34345122E-02 0.93000000E+04 0.98374643 10.90274983 1.47303905 0.38773749E-02 0.93500000E+04 0.98137484 11.01227378 1.47299418 0.43581385E-02 0.94000000E+04 0.97875067 11.12045561 1.47294238 0.48742622E-02 0.94500000E+04 0.97586170 11.22725832 1.47288950 0.54223686E-02 0.95000000E+04 0.97269627 11.33264976 1.47284433 0.59986346E-02 0.95500000E+04 0.96924322 11.43660206 1.47281181 0.65991887E-02 0.96000000E+04 0.96549190 11.53909107 1.47278928 0.72203169E-02 0.96500000E+04 0.96143208 11.64009584 1.47276819 0.78584616E-02 0.97000000E+04 0.95705397 11.73959805 1.47274019 0.85100899E-02 0.97500000E+04 0.95234815 11.83758161 1.47270367 0.91715382E-02 0.98000000E+04 0.94730560 11.93403239 1.47266512 0.98388597E-02 0.98500000E+04 0.94191776 12.02893802 1.47263364 0.10507744E-01 0.99000000E+04 0.93617660 12.12228805 1.47261397 0.11173590E-01 0.99500000E+04 0.93007478 12.21407415 1.47260312 0.11831693E-01 0.10000000E+05 0.92360583 12.30429053 1.47259247 0.12477464E-01 0.10050000E+05 0.91676425 12.39293436 1.47257430 0.13106635E-01 0.10100000E+05 0.90954575 12.48000611 1.47254803 0.13715445E-01 0.10150000E+05 0.90194734 12.56550985 1.47252088 0.14300735E-01 0.10200000E+05 0.89396743 12.64945325 1.47250158 0.14859948E-01 0.10250000E+05 0.88560589 12.73184746 1.47249346 0.15391037E-01 0.10300000E+05 0.87686401 12.81270677 1.47249175 0.15892370E-01 0.10350000E+05 0.86774451 12.89204807 1.47248680 0.16362661E-01 0.10400000E+05 0.85825149 12.96989042 1.47247140 0.16800930E-01 0.10450000E+05 0.84839039 13.04625441 1.47244708 0.17206619E-01 0.10500000E+05 0.83816794 13.12116177 1.47242378 0.17579815E-01 0.10550000E+05 0.82759214 13.19463501 1.47241207 0.17921433E-01 0.10600000E+05 0.81667229 13.26669717 1.47241499 0.18233210E-01 0.10650000E+05 0.80541891 13.33737178 1.47242534 0.18517439E-01 0.10700000E+05 0.79384384 13.40668282 1.47242984 0.18776540E-01 0.10750000E+05 0.78196018 13.47465485 1.47241847 0.19012604E-01 0.10800000E+05 0.76978229 13.54131306 1.47239263 0.19227162E-01 0.10850000E+05 0.75732575 13.60668345 1.47236518 0.19421376E-01 0.10900000E+05 0.74460737 13.67079291 1.47235131 0.19596527E-01 0.10950000E+05 0.73164503 13.73366929 1.47235779 0.19754386E-01 0.11000000E+05 0.71845769 13.79534148 1.47237814 0.19897222E-01 0.11050000E+05 0.70506525 13.85583943 1.47239593 0.20027515E-01 0.11100000E+05 0.69148846 13.91519417 1.47239564 0.20147563E-01 0.11150000E+05 0.67774882 13.97343778 1.47237400 0.20259166E-01 0.11200000E+05 0.66386843 14.03060339 1.47234279 0.20363567E-01 0.11250000E+05 0.64986988 14.08672507 1.47232046 0.20461681E-01 0.11300000E+05 0.63577613 14.14183785 1.47231984 0.20554389E-01 0.11350000E+05 0.62161033 14.19597755 1.47234015 0.20642535E-01 0.11400000E+05 0.60739575 14.24918075 1.47236678 0.20726752E-01 0.11450000E+05 0.59315555 14.30148470 1.47238077 0.20807375E-01 0.11500000E+05 0.57891275 14.35292722 1.47237210 0.20884466E-01 0.11550000E+05 0.56469004 14.40354673 1.47234611 0.20957828E-01 0.11600000E+05 0.55050970 14.45338218 1.47231885 0.21027079E-01 0.11650000E+05 0.53639347 14.50247318 1.47230658 0.21091827E-01 0.11700000E+05 0.52236247 14.55085995 1.47231611 0.21151726E-01 0.11750000E+05 0.50843707 14.59858348 1.47234007 0.21206385E-01 0.11800000E+05 0.49463686 14.64568547 1.47236198 0.21255393E-01 0.11850000E+05 0.48098051 14.69220839 1.47236813 0.21298435E-01 0.11900000E+05 0.46748573 14.73819546 1.47235606 0.21335293E-01 0.11950000E+05 0.45416921 14.78369058 1.47233426 0.21365718E-01 0.12000000E+05 0.44104655 14.82873825 1.47231635 0.21389383E-01 0.12050000E+05 0.42813221 14.87338347 1.47231318 0.21405947E-01 0.12100000E+05 0.41543950 14.91767165 1.47232528 0.21415083E-01 0.12150000E+05 0.40298057 14.96164842 1.47234312 0.21416526E-01 0.12200000E+05 0.39076635 15.00535954 1.47235546 0.21410183E-01 0.12250000E+05 0.37880660 15.04885070 1.47235648 0.21396138E-01 0.12300000E+05 0.36710988 15.09216741 1.47234743 0.21374514E-01 0.12350000E+05 0.35568358 15.13535480 1.47233536 0.21345347E-01 0.12400000E+05 0.34453395 15.17845748 1.47232879 0.21308584E-01 0.12450000E+05 0.33366611 15.22151932 1.47233048 0.21264148E-01 0.12500000E+05 0.32308408 15.26458322 1.47233616 0.21211961E-01 0.12550000E+05 0.31279084 15.30769090 1.47234102 0.21151970E-01 0.12600000E+05 0.30278834 15.35088259 1.47234349 0.21084145E-01 0.12650000E+05 0.29307757 15.39419675 1.47234442 0.21008405E-01 0.12700000E+05 0.28365858 15.43766978 1.47234607 0.20924566E-01 0.12750000E+05 0.27453055 15.48133574 1.47234981 0.20832349E-01 0.12800000E+05 0.26569183 15.52522607 1.47235193 0.20731434E-01 0.12850000E+05 0.25714001 15.56936932 1.47234668 0.20621505E-01 0.12900000E+05 0.24887194 15.61379095 1.47233515 0.20502269E-01 0.12950000E+05 0.24088383 15.65851304 1.47232575 0.20373475E-01 0.13000000E+05 0.23317126 15.70355413 1.47232691 0.20234902E-01 0.13050000E+05 0.22572927 15.74892900 1.47234133 0.20086325E-01 0.13100000E+05 0.21855239 15.79464847 1.47236249 0.19927511E-01 0.13150000E+05 0.21163470 15.84071927 1.47237489 0.19758238E-01 0.13200000E+05 0.20496991 15.88714395 1.47236552 0.19578325E-01 0.13250000E+05 0.19855137 15.93392081 1.47233856 0.19387652E-01 0.13300000E+05 0.19237214 15.98104393 1.47231295 0.19186174E-01 0.13350000E+05 0.18642508 16.02850322 1.47230753 0.18973924E-01 0.13400000E+05 0.18070281 16.07628462 1.47232874 0.18750999E-01 0.13450000E+05 0.17519786 16.12437025 1.47236425 0.18517561E-01 0.13500000E+05 0.16990266 16.17273866 1.47238739 0.18273843E-01 0.13550000E+05 0.16480957 16.22136517 1.47237782 0.18020153E-01 0.13600000E+05 0.15991096 16.27022219 1.47234160 0.17756884E-01 0.13650000E+05 0.15519923 16.31927957 1.47230545 0.17484505E-01 0.13700000E+05 0.15066684 16.36850505 1.47229531 0.17203562E-01 0.13750000E+05 0.14630636 16.41786463 1.47231977 0.16914677E-01 0.13800000E+05 0.14211046 16.46732299 1.47236206 0.16618520E-01 0.13850000E+05 0.13807198 16.51684389 1.47238850 0.16315797E-01 0.13900000E+05 0.13418392 16.56639052 1.47237636 0.16007231E-01 0.13950000E+05 0.13043947 16.61592583 1.47233555 0.15693567E-01 0.14000000E+05 0.12683202 16.66541288 1.47229783 0.15375568E-01 0.14050000E+05 0.12335518 16.71481500 1.47229061 0.15053992E-01 0.14100000E+05 0.12000276 16.76409609 1.47231969 0.14729598E-01 0.14150000E+05 0.11676882 16.81322072 1.47236289 0.14403143E-01 0.14200000E+05 0.11364765 16.86215431 1.47238362 0.14075369E-01 0.14250000E+05 0.11063377 16.91086318 1.47236303 0.13746995E-01 0.14300000E+05 0.10772194 16.95931465 1.47231881 0.13418695E-01 0.14350000E+05 0.10490714 17.00747706 1.47228669 0.13091090E-01 0.14400000E+05 0.10218461 17.05531981 1.47229053 0.12764757E-01 0.14450000E+05 0.09954978 17.10281335 1.47232771 0.12440229E-01 0.14500000E+05 0.09699834 17.14992921 1.47236848 0.12118018E-01 0.14550000E+05 0.09452618 17.19664000 1.47237648 0.11798601E-01 0.14600000E+05 0.09212940 17.24291937 1.47234269 0.11482414E-01 0.14650000E+05 0.08980431 17.28874206 1.47229601 0.11169856E-01 0.14700000E+05 0.08754743 17.33408387 1.47227458 0.10861293E-01 0.14750000E+05 0.08535546 17.37892163 1.47229397 0.10557053E-01 0.14800000E+05 0.08322529 17.42323327 1.47233939 0.10257414E-01 0.14850000E+05 0.08115398 17.46699776 1.47237406 0.99626127E-02 0.14900000E+05 0.07913878 17.51019515 1.47236623 0.96728392E-02 0.14950000E+05 0.07717709 17.55280656 1.47232058 0.93882536E-02 0.15000000E+05 0.07526647 17.59481419 1.47227605 0.91089949E-02 0.15050000E+05 0.07340462 17.63620135 1.47226809 0.88351775E-02 0.15100000E+05 0.07158939 17.67695246 1.47230032 0.85668898E-02 0.15150000E+05 0.06981878 17.71705309 1.47234765 0.83042065E-02 0.15200000E+05 0.06809091 17.75648997 1.47237226 0.80471979E-02 0.15250000E+05 0.06640401 17.79525101 1.47235175 0.77959244E-02 0.15300000E+05 0.06475645 17.83332534 1.47230284 0.75504177E-02 0.15350000E+05 0.06314672 17.87070332 1.47226719 0.73106855E-02 0.15400000E+05 0.06157339 17.90737661 1.47227093 0.70767315E-02 0.15450000E+05 0.06003516 17.94333814 1.47230667 0.68485584E-02 0.15500000E+05 0.05853082 17.97858219 1.47234680 0.66261550E-02 0.15550000E+05 0.05705924 18.01310438 1.47236038 0.64094844E-02 0.15600000E+05 0.05561940 18.04690169 1.47233539 0.61985022E-02 0.15650000E+05 0.05421036 18.07997246 1.47229379 0.59931801E-02 0.15700000E+05 0.05283124 18.11231643 1.47227092 0.57934956E-02 0.15750000E+05 0.05148125 18.14393465 1.47228063 0.55994026E-02 0.15800000E+05 0.05015966 18.17482956 1.47230997 0.54108237E-02 0.15850000E+05 0.04886580 18.20500485 1.47233725 0.52276847E-02 0.15900000E+05 0.04759907 18.23446550 1.47234243 0.50499369E-02 0.15950000E+05 0.04635890 18.26321766 1.47232081 0.48775254E-02 0.16000000E+05 0.04514477 18.29126864 1.47229252 0.47103525E-02 0.16050000E+05 0.04395623 18.31862680 1.47228178 0.45482907E-02 0.16100000E+05 0.04279282 18.34530145 1.47229188 0.43912344E-02 0.16150000E+05 0.04165414 18.37130280 1.47231025 0.42391138E-02 0.16200000E+05 0.04053982 18.39664182 1.47232476 0.40918486E-02 0.16250000E+05 0.03944950 18.42133019 1.47232501 0.39493112E-02 0.16300000E+05 0.03838283 18.44538014 1.47230970 0.38113514E-02 0.16350000E+05 0.03733950 18.46880441 1.47229425 0.36778543E-02 0.16400000E+05 0.03631919 18.49161611 1.47229242 0.35487467E-02 0.16450000E+05 0.03532160 18.51382864 1.47230074 0.34239406E-02 0.16500000E+05 0.03434643 18.53545558 1.47230979 0.33032941E-02 0.16550000E+05 0.03339338 18.55651065 1.47231539 0.31866442E-02 0.16600000E+05 0.03246217 18.57700761 1.47231279 0.30738709E-02 0.16650000E+05 0.03155250 18.59696016 1.47230200 0.29649042E-02 0.16700000E+05 0.03066409 18.61638192 1.47229497 0.28596659E-02 0.16750000E+05 0.02979664 18.63528636 1.47229849 0.27580242E-02 0.16800000E+05 0.02894986 18.65368674 1.47230560 0.26598215E-02 0.16850000E+05 0.02812345 18.67159610 1.47230995 0.25649390E-02 0.16900000E+05 0.02731710 18.68902721 1.47231144 0.24733153E-02 0.16950000E+05 0.02653052 18.70599252 1.47230710 0.23848950E-02 0.17000000E+05 0.02576341 18.72250419 1.47229774 0.22995737E-02 0.17050000E+05 0.02501544 18.73857404 1.47229419 0.22172086E-02 0.17100000E+05 0.02428631 18.75421358 1.47229978 0.21376792E-02 0.17150000E+05 0.02357570 18.76943398 1.47230637 0.20609219E-02 0.17200000E+05 0.02288329 18.78424608 1.47230997 0.19868957E-02 0.17250000E+05 0.02220877 18.79866039 1.47231129 0.19155235E-02 0.17300000E+05 0.02155181 18.81268709 1.47230656 0.18466812E-02 0.17350000E+05 0.02091210 18.82633611 1.47229709 0.17802472E-02 0.17400000E+05 0.02028931 18.83961706 1.47229383 0.17161513E-02 0.17450000E+05 0.01968311 18.85253930 1.47229870 0.16543631E-02 0.17500000E+05 0.01909319 18.86511194 1.47230426 0.15948372E-02 0.17550000E+05 0.01851922 18.87734384 1.47230874 0.15374797E-02 0.17600000E+05 0.01796087 18.88924362 1.47231202 0.14821760E-02 0.17650000E+05 0.01741783 18.90081972 1.47230836 0.14288419E-02 0.17700000E+05 0.01688978 18.91208037 1.47229921 0.13774367E-02 0.17750000E+05 0.01637640 18.92303361 1.47229546 0.13279279E-02 0.17800000E+05 0.01587736 18.93368728 1.47229825 0.12802520E-02 0.17850000E+05 0.01539236 18.94404905 1.47230175 0.12343172E-02 0.17900000E+05 0.01492109 18.95412642 1.47230656 0.11900410E-02 0.17950000E+05 0.01446322 18.96392673 1.47231154 0.11473733E-02 0.18000000E+05 0.01401846 18.97345713 1.47230952 0.11062824E-02 0.18050000E+05 0.01358650 18.98272461 1.47230218 0.10667232E-02 0.18100000E+05 0.01316703 18.99173599 1.47229934 0.10286253E-02 0.18150000E+05 0.01275976 19.00049794 1.47230053 0.99191107E-03 0.18200000E+05 0.01236439 19.00901693 1.47230130 0.95652012E-03 0.18250000E+05 0.01198064 19.01729929 1.47230464 0.92241577E-03 0.18300000E+05 0.01160820 19.02535119 1.47230936 0.88956931E-03 0.18350000E+05 0.01124680 19.03317865 1.47230852 0.85794154E-03 0.18400000E+05 0.01089616 19.04078752 1.47230450 0.82747870E-03 0.18450000E+05 0.01055599 19.04818349 1.47230473 0.79812415E-03 0.18500000E+05 0.01022604 19.05537208 1.47230573 0.76983195E-03 0.18550000E+05 0.00990602 19.06235863 1.47230365 0.74256885E-03 0.18600000E+05 0.00959568 19.06914833 1.47230386 0.71630464E-03 0.18650000E+05 0.00929476 19.07574620 1.47230634 0.69100263E-03 0.18700000E+05 0.00900300 19.08215713 1.47230591 0.66662057E-03 0.18750000E+05 0.00872016 19.08838585 1.47230603 0.64311922E-03 0.18800000E+05 0.00844599 19.09443697 1.47231068 0.62046788E-03 0.18850000E+05 0.00818024 19.10031488 1.47231244 0.59864162E-03 0.18900000E+05 0.00792269 19.10602389 1.47230777 0.57761465E-03 0.18950000E+05 0.00767310 19.11156811 1.47230439 0.55735761E-03 0.19000000E+05 0.00743124 19.11695157 1.47230395 0.53783967E-03 0.19050000E+05 0.00719691 19.12217814 1.47230354 0.51903153E-03 0.19100000E+05 0.00696987 19.12725158 1.47230765 0.50090618E-03 0.19150000E+05 0.00674992 19.13217552 1.47231653 0.48343806E-03 0.19200000E+05 0.00653686 19.13695343 1.47231913 0.46660226E-03 0.19250000E+05 0.00633048 19.14158869 1.47231254 0.45037421E-03 0.19300000E+05 0.00613058 19.14608454 1.47230629 0.43473033E-03 0.19350000E+05 0.00593698 19.15044415 1.47230319 0.41964960E-03 0.19400000E+05 0.00574948 19.15467055 1.47230255 0.40511549E-03 0.19450000E+05 0.00556791 19.15876668 1.47230990 0.39111521E-03 0.19500000E+05 0.00539208 19.16273533 1.47232221 0.37763503E-03 0.19550000E+05 0.00522182 19.16657918 1.47232560 0.36465483E-03 0.19600000E+05 0.00505696 19.17030081 1.47231792 0.35214797E-03 0.19650000E+05 0.00489734 19.17390270 1.47230952 0.34008758E-03 0.19700000E+05 0.00474280 19.17738727 1.47230384 0.32845341E-03 0.19750000E+05 0.00459318 19.18075686 1.47230279 0.31723271E-03 0.19800000E+05 0.00444834 19.18401372 1.47231289 0.30641500E-03 0.19850000E+05 0.00430811 19.18716007 1.47232816 0.29598778E-03 0.19900000E+05 0.00417237 19.19019802 1.47233260 0.28593806E-03 0.19950000E+05 0.00404096 19.19312965 1.47232449 0.27625644E-03 0.20000000E+05 0.00391376 19.19595699 1.47231407 0.26693650E-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 -0.006998 1.45008 2 0.1554312 -0.019617 0.90207 3 0.1597487 -0.019307 0.37658 4 0.1640662 -0.008789 -0.13698 5 0.1683837 0.004260 -0.64818 6 0.1727013 0.012005 -1.16052 7 0.1770188 0.010932 -1.66827 8 0.1813363 0.003364 -2.15984 9 0.1856539 -0.004731 -2.62734 10 0.1899714 -0.007977 -3.07307 11 0.1942889 -0.004996 2.77559 12 0.1986065 0.001145 2.34073 13 0.2029240 0.005528 1.90164 14 0.2072415 0.005077 1.46643 15 0.2115591 0.000722 1.04806 16 0.2158766 -0.003538 0.65094 17 0.2201941 -0.004022 0.26646 18 0.2245117 -0.000568 -0.11908 19 0.2288292 0.003289 -0.51166 20 0.2331467 0.003665 -0.90228 21 0.2374643 0.000269 -1.27630 22 0.2417818 -0.003146 -1.63110 23 0.2460993 -0.002779 -1.97920 24 0.2504169 0.000856 -2.33462 25 0.2547344 0.003357 -2.69642 26 0.2590519 0.001668 -3.04818 27 0.2633695 -0.002010 2.90377 28 0.2676870 -0.002881 2.58375 29 0.2720045 0.000182 2.25770 30 0.2763221 0.002985 1.92277 31 0.2806396 0.001640 1.59613 32 0.2849571 -0.001939 1.29094 33 0.2892746 -0.002614 0.99743 34 0.2935922 0.000560 0.69671 35 0.2979097 0.002822 0.38733 36 0.3022272 0.000735 0.08907 37 0.3065448 -0.002514 -0.18726 38 0.3108623 -0.001896 -0.45634 39 0.3151798 0.001603 -0.73662 40 0.3194974 0.002404 -1.02209 41 0.3238149 -0.000785 -1.29036 42 0.3281324 -0.002767 -1.53929 43 0.3324500 -0.000276 -1.79029 44 0.3367675 0.002537 -2.05485 45 0.3410850 0.000935 -2.31463 46 0.3454026 -0.002362 -2.55160 47 0.3497201 -0.001695 -2.77882 48 0.3540376 0.001777 -3.01870 49 0.3583552 0.001962 3.01783 50 0.3626727 -0.001514 2.79008 51 0.3669902 -0.002514 2.58106 52 0.3713078 0.000735 2.36523 53 0.3756253 0.002347 2.13533 54 0.3799428 -0.000640 1.91700 55 0.3842604 -0.002771 1.72231 56 0.3885779 -0.000097 1.52778 57 0.3928954 0.002431 1.31587 58 0.3972129 0.000080 1.10805 59 0.4015305 -0.002725 0.92572 60 0.4058480 -0.000638 0.74961 61 0.4101655 0.002394 0.55474 62 0.4144831 0.000546 0.35759 63 0.4188006 -0.002642 0.18640 64 0.4231181 -0.000998 0.02600 65 0.4274357 0.002245 -0.15407 66 0.4317532 0.000663 -0.34112 67 0.4360707 -0.002681 -0.50156 68 0.4403883 -0.001171 -0.64823 69 0.4447058 0.002166 -0.81639 70 0.4490233 0.000598 -0.99465 71 0.4533409 -0.002746 -1.14427 72 0.4576584 -0.001084 -1.27865 73 0.4619759 0.002204 -1.43786 74 0.4662935 0.000369 -1.60821 75 0.4706110 -0.002797 -1.74597 76 0.4749285 -0.000675 -1.86938 77 0.4792461 0.002383 -2.02338 78 0.4835636 0.000003 -2.18681 79 0.4878811 -0.002794 -2.31155 80 0.4921987 -0.000063 -2.42634 81 0.4965162 0.002383 -2.57962 82 0.5008337 -0.000752 -2.73553 83 0.5051512 -0.002804 -2.84546 84 0.5094688 0.000621 -2.95575 85 0.5137863 0.002021 -3.11343 86 0.5181038 -0.001770 3.02392 87 0.5224214 -0.002507 2.92950 88 0.5267389 0.001412 2.81604 89 0.5310564 0.001244 2.65051 90 0.5353740 -0.002700 2.52162 91 0.5396915 -0.001540 2.44102 92 0.5440090 0.002230 2.31330 93 0.5483266 0.000150 2.14259 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45932420D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9949128E+00 0.9174096E-02 0.8464447E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.5893724E-03 0 17 1 0 0.3701765E-02 0 21 1 1 0.1787592E-01 0 7 3 -3 0.5882409E-06 0 10 3 -2 0.2806887E-04 0 14 3 -1 0.7728141E-04 0 18 3 0 0.5631161E-02 0 22 3 1 0.3999391E-01 0 25 3 2 0.8503707E+00 0 28 3 3 0.7611880E-01 0 3 5 -5 0.4636221E-08 0 5 5 -4 0.1300756E-06 0 8 5 -3 0.2726315E-07 0 11 5 -2 0.2247602E-06 0 15 5 -1 0.1216124E-05 0 19 5 0 0.3528896E-05 0 23 5 1 0.1712585E-04 0 26 5 2 0.3658781E-03 0 29 5 3 0.1272408E-03 0 31 5 4 0.7542801E-05 0 33 5 5 0.2252651E-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 0.3224712E-06 1 0.1297418E-03 2 0.3451720E-03 3 0.1008582E-03 4 0.1225017E-04 5 0.8232954E-06 6 0.2043138E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6586095E-16 1 0.2070474E-02 2 0.1269484E-02 3 0.3304196E-03 4 0.3087047E-04 5 0.4228644E-06 6 0.9422270E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2189210E-16 1 0.5183293E-02 2 0.9412839E-02 3 0.3119427E-02 4 0.1587436E-03 5 0.1511049E-05 6 0.1091125E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2029492E-16 1 0.1279405E-06 2 0.6288110E-07 3 0.1655653E-06 4 0.5297963E-07 5 0.1788744E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1762885E-16 1 0.8694190E-05 2 0.1614310E-04 3 0.1345819E-05 4 0.1710338E-05 5 0.1754160E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1394260E-06 1 0.2995193E-04 2 0.3486203E-04 3 0.1115767E-04 4 0.1065759E-05 5 0.1045907E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1571108E-15 1 0.3813769E-02 2 0.1675050E-02 3 0.1361451E-03 4 0.5946368E-05 5 0.2501622E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.9918011E-17 1 0.2804437E-01 2 0.1127744E-01 3 0.6670845E-03 4 0.4886096E-05 5 0.1194940E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.2895331E+00 1 0.4728497E+00 2 0.8621504E-01 3 0.1765077E-02 4 0.7493558E-05 5 0.3287995E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2578140E-16 1 0.3252952E-01 2 0.3922714E-01 3 0.4302360E-02 4 0.5960805E-04 5 0.1825208E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2995051E-16 1 0.1069673E-08 2 0.8940914E-09 3 0.2672457E-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 0.1586253E-07 1 0.6255832E-07 2 0.4630143E-07 3 0.5353332E-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 0.2199442E-17 1 0.1785912E-07 2 0.4425966E-08 3 0.4978069E-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 0.5050685E-16 1 0.4109067E-07 2 0.1670145E-06 3 0.1665510E-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 0.1104465E-07 1 0.1012242E-05 2 0.8013589E-07 3 0.1127016E-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 0 0 0.4635245E-18 1 0.8435920E-06 2 0.2555808E-05 3 0.1294964E-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 1 0 0.1932834E-16 1 0.1098876E-04 2 0.5994103E-05 3 0.1429922E-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 2 0 0.1611631E-03 1 0.1850674E-03 2 0.1946298E-04 3 0.1846042E-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 3 0 0.1673793E-16 1 0.1185158E-03 2 0.8329509E-05 3 0.3955431E-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 0.1209254E-16 1 0.4015474E-05 2 0.3270098E-05 3 0.2572287E-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 5 0 0.4301512E-07 1 0.1914523E-05 2 0.1727971E-06 3 0.1223158E-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 sum of the probabilities = 0.9949128 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.084644 average diffraction energy (ev) = 0.009174 the reaction probability = 0.5087237D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45360992D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002195E+01 0.1550035E-01 0.8416904E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1869237E-02 0 17 1 0 0.8027659E-02 0 21 1 1 0.2438865E-01 0 7 3 -3 0.2865445E-05 0 10 3 -2 0.9696941E-04 0 14 3 -1 0.4543234E-03 0 18 3 0 0.1173921E-01 0 22 3 1 0.7963535E-01 0 25 3 2 0.7234539E+00 0 28 3 3 0.1489849E+00 0 3 5 -5 0.5711829E-08 0 5 5 -4 0.6055969E-07 0 8 5 -3 0.6493254E-07 0 11 5 -2 0.2670346E-06 0 15 5 -1 0.2645714E-05 0 19 5 0 0.4826650E-04 0 23 5 1 0.2593630E-03 0 26 5 2 0.2414299E-02 0 29 5 3 0.7466799E-03 0 31 5 4 0.6703067E-04 0 33 5 5 0.3371831E-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 0.3239899E-06 1 0.3478859E-03 2 0.1060779E-02 3 0.4104256E-03 4 0.4868660E-04 5 0.8509458E-06 6 0.2491918E-06 7 0.3536287E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1486090E-14 1 0.4752737E-02 2 0.2377529E-02 3 0.8057348E-03 4 0.9027448E-04 5 0.1295776E-05 6 0.7534021E-07 7 0.1291070E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1176968E-15 1 0.6671240E-02 2 0.7713886E-02 3 0.8693027E-02 4 0.1279196E-02 5 0.3116427E-04 6 0.1181351E-06 7 0.1672374E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.7292435E-16 1 0.9340033E-06 2 0.7697599E-06 3 0.6439947E-06 4 0.1618836E-06 5 0.3185832E-06 6 0.3722034E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1521198E-15 1 0.2345555E-04 2 0.6415391E-04 3 0.6829725E-05 4 0.2406102E-05 5 0.1039959E-06 6 0.2013151E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.3157257E-06 1 0.1020075E-03 2 0.2642851E-03 3 0.8300164E-04 4 0.4340109E-05 5 0.3070493E-06 6 0.6623278E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.4021220E-15 1 0.6167626E-02 2 0.4769239E-02 3 0.7728451E-03 4 0.2937572E-04 5 0.1014016E-06 6 0.2171981E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.8585844E-16 1 0.4467575E-01 2 0.3115187E-01 3 0.3714002E-02 4 0.9275195E-04 5 0.9442840E-06 6 0.2487857E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1505741E+00 1 0.4135571E+00 2 0.1533332E+00 3 0.5951959E-02 4 0.3710173E-04 5 0.2360194E-06 6 0.1415745E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.5528130E-16 1 0.1951813E-01 2 0.9899591E-01 3 0.2929450E-01 4 0.1170140E-02 5 0.6214813E-05 6 0.2560892E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3389723E-16 1 0.4065495E-09 2 0.1605452E-08 3 0.1482465E-08 4 0.2217363E-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 5 -4 0 0.2005651E-07 1 0.1651926E-07 2 0.1066286E-07 3 0.9601486E-08 4 0.3719571E-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 5 -3 0 0.2241836E-17 1 0.2179023E-07 2 0.7477371E-08 3 0.1622899E-07 4 0.1943594E-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 0.1625136E-17 1 0.1885788E-07 2 0.1764693E-06 3 0.4384435E-07 4 0.2786310E-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 0.7712687E-08 1 0.2058094E-06 2 0.1844751E-05 3 0.2949959E-06 4 0.2924442E-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 0.1740370E-17 1 0.2164589E-04 2 0.2387235E-04 3 0.2488524E-05 4 0.2597343E-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 0.3056448E-16 1 0.1319763E-03 2 0.1210933E-03 3 0.5794880E-05 4 0.4985774E-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 0.8689747E-03 1 0.1293713E-02 2 0.2430592E-03 3 0.8272474E-05 4 0.2798207E-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 0.1543027E-17 1 0.5497174E-03 2 0.1849013E-03 3 0.1126958E-04 4 0.7916709E-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 4 0 0.2159905E-16 1 0.5075941E-04 2 0.1509367E-04 3 0.8751076E-06 4 0.3024791E-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 0.2450158E-07 1 0.2024910E-05 2 0.4869937E-06 3 0.5283474E-06 4 0.3070783E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0021951 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.084169 average diffraction energy (ev) = 0.015500 the reaction probability = -0.2195134D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44789563D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9990224E+00 0.2384305E-01 0.8392048E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3997028E-02 0 17 1 0 0.1372444E-01 0 21 1 1 0.3233608E-01 0 7 3 -3 0.1297064E-04 0 10 3 -2 0.3722282E-03 0 14 3 -1 0.2083998E-02 0 18 3 0 0.2330550E-01 0 22 3 1 0.1175762E+00 0 25 3 2 0.5573948E+00 0 28 3 3 0.2376447E+00 0 3 5 -5 0.2420498E-07 0 5 5 -4 0.6246205E-07 0 8 5 -3 0.2321913E-06 0 11 5 -2 0.2461701E-05 0 15 5 -1 0.2917976E-04 0 19 5 0 0.3904365E-03 0 23 5 1 0.1570511E-02 0 26 5 2 0.6028594E-02 0 29 5 3 0.2286623E-02 0 31 5 4 0.2600414E-03 0 33 5 5 0.5674316E-05 0 1 7 -7 0.5360809E-11 0 2 7 -6 0.3010506E-10 0 4 7 -5 0.2794960E-09 0 6 7 -4 0.8145904E-09 0 9 7 -3 0.1215837E-09 0 12 7 -2 0.4185528E-09 0 16 7 -1 0.1022782E-08 0 20 7 0 0.1771474E-07 0 24 7 1 0.1304856E-07 0 27 7 2 0.5085270E-06 0 30 7 3 0.2850247E-07 0 32 7 4 0.1764045E-08 0 34 7 5 0.1356513E-07 0 35 7 6 0.1273144E-07 0 36 7 7 0.6153104E-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 0.7534378E-06 1 0.7592643E-03 2 0.1950832E-02 3 0.1072602E-02 4 0.2067810E-03 5 0.6336250E-05 6 0.3455679E-06 7 0.1140779E-06 8 0.4485754E-12 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1597889E-13 1 0.8803115E-02 2 0.3186772E-02 3 0.1512294E-02 4 0.2140908E-03 5 0.7977009E-05 6 0.1177733E-06 7 0.6818733E-07 8 0.1440569E-11 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.6886478E-15 1 0.1355072E-01 2 0.3489895E-02 3 0.1017743E-01 4 0.4803591E-02 5 0.3116482E-03 6 0.2704642E-05 7 0.9646449E-07 8 0.4155430E-12 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.7117149E-15 1 0.2236560E-05 2 0.6594381E-05 3 0.3582916E-05 4 0.3100451E-06 5 0.1532846E-06 6 0.9173537E-07 7 0.1714812E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2463293E-14 1 0.6808595E-04 2 0.2606730E-03 3 0.3848274E-04 4 0.4796160E-05 5 0.1252935E-06 6 0.6087347E-07 7 0.4184967E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.6176649E-06 1 0.3466231E-03 2 0.1279215E-02 3 0.4266287E-03 4 0.3031520E-04 5 0.4940756E-06 6 0.9386630E-07 7 0.1075679E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1352082E-13 1 0.9360382E-02 2 0.1132461E-01 3 0.2470944E-02 4 0.1480221E-03 5 0.1398348E-05 6 0.1429728E-06 7 0.4151833E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.2834359E-15 1 0.5420751E-01 2 0.5281213E-01 3 0.9921514E-02 4 0.6232551E-03 5 0.1171573E-04 6 0.8362702E-07 7 0.3500034E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.9835119E-01 1 0.2726994E+00 2 0.1755327E+00 3 0.1071626E-01 4 0.9069144E-04 5 0.4194598E-05 6 0.3814599E-06 7 0.9667837E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.6524613E-15 1 0.6481701E-03 2 0.1214539E+00 3 0.1040772E+00 4 0.1129134E-01 5 0.1733475E-03 6 0.6936066E-06 7 0.4112860E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3246030E-16 1 0.1262936E-08 2 0.4250018E-08 3 0.3016645E-08 4 0.7648586E-08 5 0.8026797E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1975376E-07 1 0.1127985E-07 2 0.1726120E-07 3 0.8679943E-08 4 0.2749971E-08 5 0.2737330E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.4303275E-16 1 0.6444466E-07 2 0.9525290E-07 3 0.2396816E-07 4 0.2637797E-07 5 0.2214757E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1685144E-16 1 0.3515030E-06 2 0.1530169E-05 3 0.3736646E-06 4 0.1562274E-06 5 0.5013697E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.2030261E-07 1 0.2898587E-05 2 0.2042700E-04 3 0.5152839E-05 4 0.6184230E-06 5 0.6260728E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.3244622E-15 1 0.1684401E-03 2 0.1937050E-03 3 0.2739021E-04 4 0.6342633E-06 5 0.2668751E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.7547526E-17 1 0.7742005E-03 2 0.7159126E-03 3 0.7800325E-04 4 0.2326346E-05 5 0.6816791E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1962119E-02 1 0.3030712E-02 2 0.9860216E-03 3 0.4923901E-04 4 0.4554836E-06 5 0.4566162E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2284278E-17 1 0.1153933E-02 2 0.9720042E-03 3 0.1551949E-03 4 0.5452535E-05 5 0.3869280E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2180014E-16 1 0.1970293E-03 2 0.5647046E-04 3 0.5916817E-05 4 0.2754269E-06 5 0.3494066E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1074268E-06 1 0.1103358E-05 2 0.2739621E-05 3 0.5354016E-06 4 0.9193922E-06 5 0.2691158E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1005457E-12 1 0.5260264E-11 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.8712693E-16 1 0.3010497E-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 7 -5 0 0.1576341E-18 1 0.2794960E-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 7 -4 0 0.4045135E-09 1 0.4100769E-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 7 -3 0 0.2760621E-17 1 0.1215837E-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 7 -2 0 0.5083084E-17 1 0.4185528E-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 7 -1 0 0.2437803E-09 1 0.7790012E-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 7 0 0 0.7287284E-16 1 0.1771474E-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 7 1 0 0.5976848E-17 1 0.1304856E-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 7 2 0 0.4155428E-06 1 0.9298416E-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 7 3 0 0.2331088E-16 1 0.2850247E-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 7 4 0 0.3887790E-17 1 0.1764045E-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 7 5 0 0.4538210E-08 1 0.9026916E-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 7 6 0 0.9151701E-17 1 0.1273144E-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 7 7 0 0.1212567E-16 1 0.6153104E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9990224 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.083920 average diffraction energy (ev) = 0.023843 the reaction probability = 0.9775576D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44218135D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9996912E+00 0.3247913E-01 0.8397853E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.6141754E-02 0 17 1 0 0.1831556E-01 0 21 1 1 0.4393902E-01 0 7 3 -3 0.6331689E-04 0 10 3 -2 0.1210859E-02 0 14 3 -1 0.6178378E-02 0 18 3 0 0.4080452E-01 0 22 3 1 0.1355139E+00 0 25 3 2 0.4193975E+00 0 28 3 3 0.3067072E+00 0 3 5 -5 0.6488736E-07 0 5 5 -4 0.4452469E-06 0 8 5 -3 0.1664432E-05 0 11 5 -2 0.2616380E-04 0 15 5 -1 0.2145744E-03 0 19 5 0 0.1738913E-02 0 23 5 1 0.4708328E-02 0 26 5 2 0.1003750E-01 0 29 5 3 0.3893130E-02 0 31 5 4 0.7664586E-03 0 33 5 5 0.2706767E-04 0 1 7 -7 0.2407692E-09 0 2 7 -6 0.1049159E-08 0 4 7 -5 0.6992048E-08 0 6 7 -4 0.7555467E-08 0 9 7 -3 0.6753700E-08 0 12 7 -2 0.2048978E-07 0 16 7 -1 0.3919026E-07 0 20 7 0 0.3233766E-06 0 24 7 1 0.4092627E-06 0 27 7 2 0.1933591E-05 0 30 7 3 0.1088913E-05 0 32 7 4 0.6555727E-06 0 34 7 5 0.1797955E-06 0 35 7 6 0.1881411E-06 0 36 7 7 0.1326813E-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 0.1275391E-05 1 0.1420765E-02 2 0.2362849E-02 3 0.1731140E-02 4 0.5867228E-03 5 0.3801335E-04 6 0.8599096E-06 7 0.1199920E-06 8 0.9156019E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1303759E-12 1 0.1264034E-01 2 0.2712928E-02 3 0.2418427E-02 4 0.5156792E-03 5 0.2762874E-04 6 0.4926797E-06 7 0.6336906E-07 8 0.9024478E-08 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.5221834E-14 1 0.1928584E-01 2 0.8140934E-02 3 0.5572103E-02 4 0.9324319E-02 5 0.1576096E-02 6 0.3918675E-04 7 0.5339159E-06 8 0.7454100E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.6222347E-14 1 0.7528231E-05 2 0.2876020E-04 3 0.2449945E-04 4 0.2310099E-05 5 0.7971579E-07 6 0.8345612E-07 7 0.5573111E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2716209E-13 1 0.1978261E-03 2 0.8715863E-03 3 0.1288115E-03 4 0.1213829E-04 5 0.3820317E-06 6 0.7456110E-07 7 0.3977255E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1241622E-05 1 0.1014459E-02 2 0.3815975E-02 3 0.1202606E-02 4 0.1398829E-03 5 0.4100339E-05 6 0.8951613E-07 7 0.2313192E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1698904E-12 1 0.1438312E-01 2 0.2067580E-01 3 0.5275519E-02 4 0.4601551E-03 5 0.9532002E-05 6 0.3471005E-06 7 0.4095936E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1769919E-14 1 0.5171889E-01 2 0.6833175E-01 3 0.1379552E-01 4 0.1591841E-02 5 0.7487464E-04 6 0.9671403E-06 7 0.3524429E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.8391325E-01 1 0.1715177E+00 2 0.1545186E+00 3 0.9073425E-02 4 0.3268898E-03 5 0.4631391E-04 6 0.1353725E-05 7 0.4934341E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.3455443E-14 1 0.4899908E-02 2 0.7392896E-01 3 0.1774856E+00 4 0.4832263E-01 5 0.2057296E-02 6 0.1267275E-04 7 0.7675519E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1753067E-15 1 0.2992110E-07 2 0.9594793E-08 3 0.3716144E-08 4 0.9365506E-08 5 0.6105456E-08 6 0.6184361E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.2779708E-06 1 0.5360649E-07 2 0.3958123E-07 3 0.2812484E-07 4 0.1825287E-07 5 0.2296847E-07 6 0.4742278E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2656297E-15 1 0.2418633E-06 2 0.1039135E-05 3 0.3250023E-06 4 0.3375038E-07 5 0.2126857E-07 6 0.3412126E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1412552E-14 1 0.2362988E-05 2 0.1685238E-04 3 0.6121671E-05 4 0.7393420E-06 5 0.8125903E-07 6 0.6158064E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4319954E-07 1 0.2704203E-04 2 0.1367770E-03 3 0.4716504E-04 4 0.3231321E-05 5 0.2965598E-06 6 0.1930432E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1026381E-13 1 0.6865447E-03 2 0.8610386E-03 3 0.1850045E-03 4 0.6035918E-05 5 0.2606559E-06 6 0.2873271E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1121680E-15 1 0.2300298E-02 2 0.2097916E-02 3 0.2992580E-03 4 0.1064836E-04 5 0.1833130E-06 6 0.2393850E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4563289E-02 1 0.3687750E-02 2 0.1675812E-02 3 0.1090745E-03 4 0.1386386E-05 5 0.1653719E-06 6 0.2117971E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2120236E-15 1 0.1911142E-02 2 0.1339915E-02 3 0.5924685E-03 4 0.4905294E-04 5 0.5423897E-06 6 0.9415883E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2498791E-14 1 0.5777184E-03 2 0.1589701E-03 3 0.2798416E-04 4 0.1437921E-05 5 0.3031814E-06 6 0.4488331E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1647482E-06 1 0.6518864E-05 2 0.1827224E-04 3 0.1297342E-05 4 0.6599171E-06 5 0.1379446E-06 6 0.1660997E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.5639071E-11 1 0.1979442E-09 2 0.1581586E-10 3 0.2137011E-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 0.1260138E-15 1 0.3489349E-09 2 0.6031009E-09 3 0.9712274E-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 0.5743920E-18 1 0.1389879E-08 2 0.4953572E-08 3 0.6485968E-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 0.8636839E-09 1 0.2257892E-08 2 0.4097968E-08 3 0.3359232E-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 0.3077669E-17 1 0.7447502E-09 2 0.5250314E-08 3 0.7586356E-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 0.6393942E-16 1 0.7629708E-08 2 0.1069655E-07 3 0.2163525E-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 0.4046230E-08 1 0.6760259E-08 2 0.1387250E-07 3 0.1451127E-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 7 0 0 0.5573418E-17 1 0.1295813E-06 2 0.1590985E-06 3 0.3469680E-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 7 1 0 0.5999665E-17 1 0.1810642E-06 2 0.1276549E-06 3 0.1005435E-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 7 2 0 0.2616552E-06 1 0.9955525E-06 2 0.6567271E-06 3 0.1965607E-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 7 3 0 0.2011871E-16 1 0.3407177E-06 2 0.5816342E-06 3 0.1665611E-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 7 4 0 0.1879533E-16 1 0.2871204E-06 2 0.3481522E-06 3 0.2030005E-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 7 5 0 0.4391285E-08 1 0.4238032E-07 2 0.1173495E-06 3 0.1567434E-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 7 6 0 0.4922448E-16 1 0.1493452E-06 2 0.2235537E-07 3 0.1644054E-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 7 7 0 0.2980657E-18 1 0.1888191E-08 2 0.7067044E-08 3 0.4312896E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9996912 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.083979 average diffraction energy (ev) = 0.032479 the reaction probability = 0.3088118D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43646706D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002405E+01 0.3999010E-01 0.8492993E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.7797261E-02 0 17 1 0 0.2054850E-01 0 21 1 1 0.5721066E-01 0 7 3 -3 0.2578846E-03 0 10 3 -2 0.3045873E-02 0 14 3 -1 0.1267803E-01 0 18 3 0 0.5974482E-01 0 22 3 1 0.1316718E+00 0 25 3 2 0.3293247E+00 0 28 3 3 0.3415079E+00 0 3 5 -5 0.2964167E-06 0 5 5 -4 0.2152352E-05 0 8 5 -3 0.1327187E-04 0 11 5 -2 0.1790583E-03 0 15 5 -1 0.9971582E-03 0 19 5 0 0.5003087E-02 0 23 5 1 0.8490081E-02 0 26 5 2 0.1573110E-01 0 29 5 3 0.6611384E-02 0 31 5 4 0.1426659E-02 0 33 5 5 0.1328244E-03 0 1 7 -7 0.1378833E-08 0 2 7 -6 0.3305479E-08 0 4 7 -5 0.9344556E-08 0 6 7 -4 0.1032366E-07 0 9 7 -3 0.1885231E-07 0 12 7 -2 0.9178038E-07 0 16 7 -1 0.3121244E-06 0 20 7 0 0.1634290E-05 0 24 7 1 0.2493954E-05 0 27 7 2 0.1510590E-04 0 30 7 3 0.7661466E-05 0 32 7 4 0.1897396E-05 0 34 7 5 0.3153943E-06 0 35 7 6 0.3440480E-06 0 36 7 7 0.1149293E-06 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 0.2583533E-05 1 0.2197439E-02 2 0.2106643E-02 3 0.2251060E-02 4 0.1088264E-02 5 0.1464102E-03 6 0.4688152E-05 7 0.1648613E-06 8 0.1003522E-07 9 0.2475886E-10 v, j, mj = 0 1 0 0 0.9098567E-12 1 0.1362363E-01 2 0.2856058E-02 3 0.2761242E-02 4 0.1198746E-02 5 0.1067758E-03 6 0.1974307E-05 7 0.6175804E-07 8 0.1474648E-07 9 0.3730630E-10 v, j, mj = 0 1 1 0 0.2117559E-13 1 0.2180248E-01 2 0.1709085E-01 3 0.2497778E-02 4 0.1095112E-01 5 0.4587767E-02 6 0.2782161E-03 7 0.2416853E-05 8 0.2260794E-07 9 0.3056817E-10 v, j, mj = 0 3 -3 0 0.4403142E-13 1 0.1896728E-04 2 0.1213907E-03 3 0.1019939E-03 4 0.1508430E-04 5 0.3174709E-06 6 0.9388464E-07 7 0.3379321E-07 8 0.3325145E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2031383E-12 1 0.5390176E-03 2 0.2249438E-02 3 0.2292753E-03 4 0.2620436E-04 5 0.1755864E-05 6 0.1479962E-06 7 0.2648867E-07 8 0.7787753E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2478107E-05 1 0.2599248E-02 2 0.7741671E-02 3 0.1978978E-02 4 0.3341649E-03 5 0.2100769E-04 6 0.4510238E-06 7 0.3099993E-07 8 0.5529831E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1375933E-11 1 0.2266763E-01 2 0.2850979E-01 3 0.7502982E-02 4 0.1015494E-02 5 0.4737647E-04 6 0.1486212E-05 7 0.6113129E-07 8 0.5969101E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1160298E-13 1 0.3989827E-01 2 0.7594019E-01 3 0.1361992E-01 4 0.1950394E-02 5 0.2537353E-03 6 0.9158756E-05 7 0.1105623E-06 8 0.4179399E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.7531556E-01 1 0.1112693E+00 2 0.1368263E+00 3 0.3654448E-02 4 0.1951556E-02 5 0.2991322E-03 6 0.8332413E-05 7 0.6692935E-07 8 0.3893469E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1111163E-13 1 0.1368484E-01 2 0.3811220E-01 3 0.1755913E+00 4 0.1030470E+00 5 0.1088826E-01 6 0.1834787E-03 7 0.8517904E-06 8 0.2208868E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2632574E-14 1 0.2398769E-06 2 0.1358835E-07 3 0.7913687E-08 4 0.1236513E-07 5 0.1395423E-07 6 0.8641366E-08 7 0.7700169E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1280001E-05 1 0.3046091E-06 2 0.3622024E-06 3 0.1535618E-06 4 0.2578132E-07 5 0.1656493E-07 6 0.9484242E-08 7 0.1480784E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2295346E-14 1 0.8675325E-06 2 0.8381932E-05 3 0.3763078E-05 4 0.2217714E-06 5 0.2615014E-07 6 0.1108262E-07 7 0.3270064E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.2690522E-13 1 0.1358864E-04 2 0.1225653E-03 3 0.4014568E-04 4 0.2523338E-05 5 0.2189060E-06 6 0.1609270E-07 7 0.4151118E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.8385346E-07 1 0.1471822E-03 2 0.6341476E-03 3 0.2008243E-03 4 0.1412300E-04 5 0.7490315E-06 6 0.4790788E-07 7 0.2415189E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1388893E-12 1 0.2100171E-02 2 0.2321021E-02 3 0.5455335E-03 4 0.3514812E-04 5 0.1171009E-05 6 0.4237823E-07 7 0.3278829E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.5953302E-15 1 0.4381248E-02 2 0.3552076E-02 3 0.5369906E-03 4 0.1937328E-04 5 0.3649571E-06 6 0.2798395E-07 7 0.1025678E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1136273E-01 1 0.2888992E-02 2 0.1303975E-02 3 0.1525226E-03 4 0.2138294E-04 5 0.1436689E-05 6 0.6398392E-07 7 0.5962905E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.3077426E-14 1 0.4514493E-02 2 0.1159619E-02 3 0.6791202E-03 4 0.2462722E-03 5 0.1183309E-04 6 0.4549667E-07 7 0.8122166E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2941904E-13 1 0.1273059E-02 2 0.1148213E-03 3 0.3154144E-04 4 0.6514289E-05 5 0.5588030E-06 6 0.1618894E-06 7 0.1958550E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2136525E-07 1 0.3107641E-04 2 0.8090584E-04 3 0.1879845E-04 4 0.1453475E-05 5 0.5207061E-06 6 0.4799289E-07 7 0.1853332E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.9362661E-11 1 0.6741733E-09 2 0.1377470E-09 3 0.2143905E-09 4 0.3431599E-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 -6 0 0.1338875E-15 1 0.2516044E-09 2 0.1571599E-09 3 0.2298427E-08 4 0.5982881E-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 0.1180322E-16 1 0.1808227E-09 2 0.1814556E-08 3 0.6538548E-08 4 0.8106286E-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 -4 0 0.2423791E-08 1 0.7406371E-09 2 0.2372445E-08 3 0.2008277E-08 4 0.2778506E-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 0.1593995E-16 1 0.1130412E-08 2 0.5266626E-08 3 0.5984091E-08 4 0.6471185E-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 -2 0 0.9711613E-17 1 0.6958790E-08 2 0.1603685E-07 3 0.3432531E-07 4 0.3445944E-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 0.4390197E-09 1 0.4339152E-07 2 0.1555968E-06 3 0.6336983E-07 4 0.4932722E-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 0 0 0.4049483E-16 1 0.4626128E-06 2 0.7331267E-06 3 0.3653297E-06 4 0.7322031E-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 0.4805004E-17 1 0.1575850E-05 2 0.7786962E-06 3 0.1143989E-06 4 0.2500864E-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 0.6724069E-05 1 0.7303331E-05 2 0.9278393E-06 3 0.1217861E-06 4 0.2887793E-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 0.1605396E-16 1 0.6056552E-05 2 0.1345395E-05 3 0.1492196E-06 4 0.1102985E-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 7 4 0 0.1696919E-15 1 0.5878510E-06 2 0.5005854E-06 3 0.7559863E-06 4 0.5297311E-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 0.1284317E-07 1 0.2755523E-07 2 0.1262738E-06 3 0.1156123E-06 4 0.3310976E-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 0.5346389E-16 1 0.2695009E-06 2 0.2638900E-07 3 0.2167309E-07 4 0.2648508E-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 7 0 0.7782409E-17 1 0.2098468E-07 2 0.3617362E-07 3 0.4630238E-07 4 0.1146859E-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 = 1.0024045 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.084930 average diffraction energy (ev) = 0.039990 the reaction probability = -0.2404526D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43075278D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9996897E+00 0.4556074E-01 0.8731419E-01 1 0.7904656E-07 0.1921533E-01 0.1447186E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.8875497E-02 0 17 1 0 0.2105803E-01 0 21 1 1 0.6988113E-01 0 7 3 -3 0.8132376E-03 0 10 3 -2 0.5987603E-02 0 14 3 -1 0.1984362E-01 0 18 3 0 0.7423174E-01 0 22 3 1 0.1209471E+00 0 25 3 2 0.2692531E+00 0 28 3 3 0.3434968E+00 0 3 5 -5 0.1461991E-05 0 5 5 -4 0.1050531E-04 0 8 5 -3 0.7701719E-04 0 11 5 -2 0.7945469E-03 0 15 5 -1 0.3064009E-02 0 19 5 0 0.1006354E-01 0 23 5 1 0.1035025E-01 0 26 5 2 0.2428154E-01 0 29 5 3 0.1311922E-01 0 31 5 4 0.2949879E-02 0 33 5 5 0.3536554E-03 0 1 7 -7 0.2957184E-08 0 2 7 -6 0.5063921E-08 0 4 7 -5 0.6971920E-08 0 6 7 -4 0.2788178E-07 0 9 7 -3 0.5263944E-07 0 12 7 -2 0.5081272E-06 0 16 7 -1 0.2646622E-05 0 20 7 0 0.1104969E-04 0 24 7 1 0.1812814E-04 0 27 7 2 0.1268380E-03 0 30 7 3 0.6558642E-04 0 32 7 4 0.9892240E-05 0 34 7 5 0.1008187E-05 0 35 7 6 0.2001621E-06 0 36 7 7 0.2291241E-06 1 13 1 -1 0.9083534E-08 1 17 1 0 0.1993435E-07 1 21 1 1 0.5002868E-07 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 0.6197582E-05 1 0.2362306E-02 2 0.1484932E-02 3 0.2814471E-02 4 0.1675297E-02 5 0.4857809E-03 6 0.4569453E-04 7 0.7949483E-06 8 0.2171858E-07 9 0.1604535E-08 v, j, mj = 0 1 0 0 0.4413568E-11 1 0.1004749E-01 2 0.5892254E-02 3 0.2585702E-02 4 0.2063668E-02 5 0.4534018E-03 6 0.1531449E-04 7 0.1804922E-06 8 0.2194048E-07 9 0.1770061E-08 v, j, mj = 0 1 1 0 0.6144456E-13 1 0.2221485E-01 2 0.2473360E-01 3 0.2779975E-02 4 0.1019077E-01 5 0.8671579E-02 6 0.1264701E-02 7 0.2552800E-04 8 0.1148668E-06 9 0.1498133E-08 v, j, mj = 0 3 -3 0 0.2199929E-12 1 0.4441073E-04 2 0.4261396E-03 3 0.2679484E-03 4 0.6650674E-04 5 0.8019621E-05 6 0.1690265E-06 7 0.3506812E-07 8 0.8412361E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1045020E-11 1 0.1328560E-02 2 0.4420809E-02 3 0.1980355E-03 4 0.3435474E-04 5 0.5339805E-05 6 0.4487886E-06 7 0.3935419E-07 8 0.1560033E-07 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.4941929E-05 1 0.5735023E-02 2 0.1106589E-01 3 0.2521982E-02 4 0.4580532E-03 5 0.5448613E-04 6 0.3172923E-05 7 0.5919032E-07 8 0.1907928E-07 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.8613029E-11 1 0.3385311E-01 2 0.3054049E-01 3 0.8144473E-02 4 0.1491147E-02 5 0.1943109E-03 6 0.8035399E-05 7 0.1489383E-06 8 0.2070127E-07 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.6404455E-13 1 0.2904941E-01 2 0.7764305E-01 3 0.1191466E-01 4 0.1734555E-02 5 0.5544638E-03 6 0.5055494E-04 7 0.3948220E-06 8 0.1095151E-07 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5347277E-01 1 0.8869271E-01 2 0.1172600E+00 3 0.1940914E-02 4 0.6432424E-02 5 0.1400581E-02 6 0.5306016E-04 7 0.6606001E-06 8 0.1951277E-07 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.3020173E-13 1 0.1973411E-01 2 0.2984098E-01 3 0.1345431E+00 4 0.1287207E+00 5 0.2941498E-01 6 0.1235406E-02 7 0.7542718E-05 8 0.9993747E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1540457E-13 1 0.9515856E-06 2 0.3915812E-06 3 0.6399892E-07 4 0.2871620E-07 5 0.1406690E-07 6 0.9056390E-08 7 0.2985611E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.4757910E-05 1 0.1262865E-05 2 0.2926403E-05 3 0.1458569E-05 4 0.7537677E-07 5 0.1292727E-07 6 0.7940808E-08 7 0.3322332E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.9130883E-14 1 0.2980353E-05 2 0.5111231E-04 3 0.2208562E-04 4 0.7615668E-06 5 0.4901234E-07 6 0.2069712E-07 7 0.7635034E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.2797245E-12 1 0.6733765E-04 2 0.5961765E-03 3 0.1247314E-03 4 0.5993448E-05 5 0.2779433E-06 6 0.2265605E-07 7 0.7331277E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.3082756E-06 1 0.6082577E-03 2 0.1987241E-02 3 0.4350087E-03 4 0.3208993E-04 5 0.9512371E-06 6 0.1431980E-06 7 0.8591891E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.9658273E-12 1 0.5082655E-02 2 0.4048990E-02 3 0.8507508E-03 4 0.7711018E-04 5 0.3965900E-05 6 0.5825916E-07 7 0.1497618E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.5031422E-14 1 0.5893438E-02 2 0.3801704E-02 3 0.6400188E-03 4 0.1334335E-04 5 0.1694212E-05 6 0.4418648E-07 7 0.1125212E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2154706E-01 1 0.1911903E-02 2 0.5993767E-03 3 0.9184778E-04 4 0.1150528E-03 5 0.1599809E-04 6 0.2684162E-06 7 0.2853379E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1413709E-13 1 0.1025114E-01 2 0.2014570E-02 3 0.3552935E-03 4 0.4338785E-03 5 0.6327589E-04 6 0.1042707E-05 7 0.2197633E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1081402E-12 1 0.2410920E-02 2 0.1470871E-03 3 0.3206475E-03 4 0.6837893E-04 5 0.2642335E-05 6 0.1557949E-06 7 0.4786087E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2704814E-06 1 0.9602224E-04 2 0.1673460E-03 3 0.7734311E-04 4 0.1184442E-04 5 0.6216252E-06 6 0.1852806E-06 7 0.2219271E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.4296863E-11 1 0.1180291E-08 2 0.3188473E-09 3 0.6923967E-09 4 0.2588134E-09 5 0.5025385E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1744727E-16 1 0.1486785E-09 2 0.3013640E-09 3 0.2317631E-08 4 0.1307251E-08 5 0.9889960E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.1357191E-16 1 0.4579600E-09 2 0.1514103E-08 3 0.2191334E-08 4 0.1859773E-08 5 0.9487505E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.1552134E-07 1 0.4275629E-09 2 0.4010585E-08 3 0.5053622E-08 4 0.2005834E-08 5 0.8628411E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.1499515E-15 1 0.2594511E-08 2 0.2568542E-07 3 0.9844189E-08 4 0.1134994E-07 5 0.3165384E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.3484829E-15 1 0.4094180E-07 2 0.2978281E-06 3 0.1265837E-06 4 0.3373177E-07 5 0.9041800E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.1424972E-08 1 0.4708238E-06 2 0.1450146E-05 3 0.6187266E-06 4 0.9298083E-07 5 0.1251981E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.9133356E-15 1 0.5920077E-05 2 0.4621613E-05 3 0.4141701E-06 4 0.6619706E-07 5 0.2763452E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.1063255E-16 1 0.1172686E-04 2 0.6116038E-05 3 0.2312731E-06 4 0.3951780E-07 5 0.1445485E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.5690517E-04 1 0.6029996E-04 2 0.9138348E-05 3 0.4145924E-06 4 0.4305417E-07 5 0.3685429E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.4033613E-16 1 0.4955420E-04 2 0.1491142E-04 3 0.1025799E-05 4 0.8922368E-07 5 0.5777939E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.1762755E-15 1 0.6817766E-05 2 0.2314695E-05 3 0.5694986E-06 4 0.1531882E-06 5 0.3709211E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.6066013E-08 1 0.2733357E-06 2 0.5177137E-06 3 0.1390276E-06 4 0.4192958E-07 5 0.3011410E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.2331997E-15 1 0.1229785E-07 2 0.7349745E-07 3 0.7774490E-07 4 0.1016587E-07 5 0.2645604E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.2164870E-15 1 0.4294162E-07 2 0.6732551E-07 3 0.5711465E-07 4 0.5154950E-07 5 0.1019278E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 -1 0 0.1826083E-09 1 0.4946266E-08 2 0.3920743E-08 3 0.3391705E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 0 0 0.7575774E-17 1 0.1591928E-07 2 0.3960776E-08 3 0.5429180E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 1 0 0.1633056E-18 1 0.1053728E-07 2 0.3945965E-07 3 0.3175107E-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 sum of the probabilities = 0.9996898 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.087314 average diffraction energy (ev) = 0.045561 the reaction probability = 0.3102214D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 98131.2743 (a) ... Propagating the wavefunction 96184.6103 (b) Setup time 1713.2406 Saving the wave function for rerun 40.1038 Calculating averages 5.5481 Calculating and saving BK-coeffs 11.1641 Asymptotic analysis 3.3009 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 97957.9679 (a) ... FFTs along X and Y 4450.6823 Kinetic energy operation along Z 28289.6568 Kinetic energy operation along r 20493.1511 Potential energy multiplication 11250.0578 Legengre transforms 25146.9067 Shifting the wavefunction 2249.1707 Kinetic energy multiplications (xy) 446.7037 Absorbing the wavefunction 531.2101 Projection formalism 15.9595 Operations on specular grid 0.1711 ----------------------------------------------------- Sum 92873.6699 (b) ... Potential initialisation time 0.0000 Potential setup time 1689.1842 FFTs along X 2315.1976 FFTs along Y 2135.4847 Time spent on FGH for asympwf 0.4018 Ending date and time: Sat Jul 20 19:19:27 CEST 2019