Starting date and time: Thu Jul 18 15:12:11 CEST 2019 Calculation run on nodes/processors: *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Jul 5 2019 at 10:16:08) run on 20190718 at 151211.879 *** * 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: v0j3mj0-0.15eV-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: 0 * 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: 0 * 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 = 0 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.29802322E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 13 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 145 iz = 149 iz = 153 iz = 143 iz = 144 iz = 157 iz = 148 iz = 161 iz = 152 iz = 156 iz = 146 iz = 160 iz = 150 iz = 154 iz = 158 iz = 162 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_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 = 0.16922695E+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 = 171 ******************************************************************************** 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 = 4608 ******************************************************************************** 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 13.86493486 1.47227922 0.16829983E-01 0.14500000E+04 0.99999815 13.73855658 1.47229042 0.11939054E-01 0.15000000E+04 0.99999809 13.61215643 1.47229846 0.84968500E-02 0.15500000E+04 0.99999803 13.48573239 1.47229670 0.60728807E-02 0.16000000E+04 0.99999796 13.35928216 1.47229937 0.43625294E-02 0.16500000E+04 0.99999790 13.23280308 1.47230234 0.31518873E-02 0.17000000E+04 0.99999783 13.10629216 1.47230681 0.22914411E-02 0.17500000E+04 0.99999777 12.97974600 1.47231958 0.16769298E-02 0.18000000E+04 0.99999771 12.85316081 1.47234335 0.12356790E-02 0.18500000E+04 0.99999764 12.72653246 1.47236465 0.91697881E-03 0.19000000E+04 0.99999758 12.59985644 1.47237811 0.68536584E-03 0.19500000E+04 0.99999752 12.47312797 1.47239828 0.51595938E-03 0.20000000E+04 0.99999745 12.34634198 1.47242148 0.39123420E-03 0.20500000E+04 0.99999739 12.21949320 1.47244710 0.29879098E-03 0.21000000E+04 0.99999733 12.09257617 1.47248278 0.22981236E-03 0.21500000E+04 0.99999726 11.96558530 1.47252787 0.17799558E-03 0.22000000E+04 0.99999720 11.83851486 1.47256897 0.13881011E-03 0.22500000E+04 0.99999713 11.71135904 1.47260242 0.10898034E-03 0.23000000E+04 0.99999707 11.58411193 1.47264235 0.86124681E-04 0.23500000E+04 0.99999701 11.45676756 1.47268571 0.68500080E-04 0.24000000E+04 0.99999694 11.32931987 1.47272989 0.54823692E-04 0.24500000E+04 0.99999688 11.20176275 1.47278414 0.44145524E-04 0.25000000E+04 0.99999682 11.07409003 1.47284413 0.35757874E-04 0.25500000E+04 0.99999675 10.94629553 1.47289850 0.29130446E-04 0.26000000E+04 0.99999669 10.81837305 1.47294476 0.23863594E-04 0.26500000E+04 0.99999662 10.69031645 1.47299726 0.19654189E-04 0.27000000E+04 0.99999656 10.56211970 1.47305399 0.16271935E-04 0.27500000E+04 0.99999650 10.43377698 1.47311069 0.13539697E-04 0.28000000E+04 0.99999643 10.30528273 1.47317776 0.11321216E-04 0.28500000E+04 0.99999637 10.17663182 1.47324862 0.95109337E-05 0.29000000E+04 0.99999631 10.04781972 1.47331381 0.80266342E-05 0.29500000E+04 0.99999624 9.91884260 1.47337218 0.68037335E-05 0.30000000E+04 0.99999618 9.78969764 1.47343906 0.57920436E-05 0.30500000E+04 0.99999611 9.66038318 1.47351258 0.49512762E-05 0.31000000E+04 0.99999605 9.53089909 1.47358795 0.42495866E-05 0.31500000E+04 0.99999598 9.40124698 1.47367640 0.36615446E-05 0.32000000E+04 0.99999592 9.27143064 1.47377107 0.31667674E-05 0.32500000E+04 0.99999585 9.14145637 1.47386364 0.27488491E-05 0.33000000E+04 0.99999579 9.01133345 1.47395673 0.23945130E-05 0.33500000E+04 0.99999572 8.88107458 1.47406631 0.20929547E-05 0.34000000E+04 0.99999566 8.75069639 1.47419212 0.18353522E-05 0.34500000E+04 0.99999559 8.62021999 1.47433084 0.16145026E-05 0.35000000E+04 0.99999553 8.48967154 1.47449466 0.14245271E-05 0.35500000E+04 0.99999546 8.35908286 1.47467994 0.12603745E-05 0.36000000E+04 0.99999539 8.22849202 1.47488044 0.11185297E-05 0.36500000E+04 0.99999532 8.09794404 1.47510521 0.99539760E-06 0.37000000E+04 0.99999525 7.96749145 1.47537121 0.88816715E-06 0.37500000E+04 0.99999519 7.83719496 1.47568321 0.79449920E-06 0.38000000E+04 0.99999512 7.70712406 1.47603983 0.71246326E-06 0.38500000E+04 0.99999505 7.57735751 1.47645593 0.64045644E-06 0.39000000E+04 0.99999497 7.44798390 1.47693301 0.57711997E-06 0.39500000E+04 0.99999490 7.31910203 1.47746654 0.52107537E-06 0.40000000E+04 0.99999482 7.19082118 1.47807113 0.47172575E-06 0.40500000E+04 0.99999475 7.06326136 1.47876318 0.42798571E-06 0.41000000E+04 0.99999466 6.93655333 1.47954903 0.38910346E-06 0.41500000E+04 0.99999458 6.81083849 1.48042491 0.35442858E-06 0.42000000E+04 0.99999448 6.68626869 1.48140177 0.32340914E-06 0.42500000E+04 0.99999437 6.56300576 1.48247764 0.29560005E-06 0.43000000E+04 0.99999423 6.44122102 1.48364149 0.27065705E-06 0.43500000E+04 0.99999407 6.32109454 1.48489933 0.24810677E-06 0.44000000E+04 0.99999387 6.20281428 1.48625551 0.22807710E-06 0.44500000E+04 0.99999361 6.08657507 1.48770382 0.21008668E-06 0.45000000E+04 0.99999328 5.97257754 1.48922739 0.19385645E-06 0.45500000E+04 0.99999285 5.86102685 1.49081899 0.17914324E-06 0.46000000E+04 0.99999229 5.75213146 1.49246266 0.16576168E-06 0.46500000E+04 0.99999157 5.64610181 1.49413218 0.15357638E-06 0.47000000E+04 0.99999065 5.54314900 1.49581410 0.14247823E-06 0.47500000E+04 0.99998948 5.44348354 1.49749527 0.13236770E-06 0.48000000E+04 0.99998801 5.34731405 1.49915191 0.12315471E-06 0.48500000E+04 0.99998621 5.25484603 1.50075469 0.11476432E-06 0.49000000E+04 0.99998400 5.16628070 1.50228198 0.10713257E-06 0.49500000E+04 0.99998136 5.08181378 1.50371349 0.99988353E-07 0.50000000E+04 0.99997823 5.00163427 1.50502565 0.93666672E-07 0.50500000E+04 0.99997458 4.92592323 1.50621128 0.87876347E-07 0.51000000E+04 0.99997038 4.85485233 1.50727153 0.82533320E-07 0.51500000E+04 0.99996564 4.78858259 1.50820320 0.77570031E-07 0.52000000E+04 0.99996036 4.72726300 1.50900210 0.72943837E-07 0.52500000E+04 0.99995457 4.67102936 1.50966608 0.68625257E-07 0.53000000E+04 0.99994833 4.62000346 1.51019128 0.64593560E-07 0.53500000E+04 0.99994169 4.57429245 1.51056521 0.60833959E-07 0.54000000E+04 0.99993475 4.53398860 1.51078105 0.57325120E-07 0.54500000E+04 0.99992760 4.49916918 1.51083676 0.54067079E-07 0.55000000E+04 0.99992034 4.46989645 1.51073065 0.50862111E-07 0.55500000E+04 0.99991308 4.44621751 1.51046797 0.48073747E-07 0.56000000E+04 0.99990593 4.42816407 1.51006434 0.45512309E-07 0.56500000E+04 0.99989898 4.41575207 1.50954192 0.43150251E-07 0.57000000E+04 0.99989232 4.40898133 1.50891989 0.40932512E-07 0.57500000E+04 0.99988603 4.40783533 1.50821597 0.38906183E-07 0.58000000E+04 0.99988015 4.41228135 1.50744196 0.37038579E-07 0.58500000E+04 0.99987474 4.42227096 1.50659874 0.35205930E-07 0.59000000E+04 0.99986980 4.43774079 1.50568310 0.33547481E-07 0.59500000E+04 0.99986535 4.45861364 1.50469580 0.32143016E-07 0.60000000E+04 0.99986136 4.48479944 1.50364508 0.30612611E-07 0.60500000E+04 0.99985781 4.51619624 1.50254522 0.29005791E-07 0.61000000E+04 0.99985466 4.55269106 1.50141588 0.27943737E-07 0.61500000E+04 0.99985187 4.59416059 1.50027649 0.26920389E-07 0.62000000E+04 0.99984940 4.64047203 1.49913775 0.25020062E-07 0.62500000E+04 0.99984721 4.69148402 1.49800178 0.23967281E-07 0.63000000E+04 0.99984526 4.74704782 1.49686630 0.23995078E-07 0.63500000E+04 0.99984351 4.80700854 1.49572921 0.22704456E-07 0.64000000E+04 0.99984193 4.87120650 1.49459279 0.20721799E-07 0.64500000E+04 0.99984050 4.93947842 1.49346619 0.21425981E-07 0.65000000E+04 0.99983921 5.01165847 1.49236286 0.22761159E-07 0.65500000E+04 0.99983802 5.08757921 1.49129317 0.20936685E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.66000000E+04 0.99983694 5.16707243 1.49026174 0.19660404E-07 0.66500000E+04 0.99983596 5.24996994 1.48926735 0.23006726E-07 0.67000000E+04 0.99983505 5.33610442 1.48830512 0.25875722E-07 0.67500000E+04 0.99983422 5.42531021 1.48737128 0.24162004E-07 0.68000000E+04 0.99983345 5.51742408 1.48646741 0.23478801E-07 0.68500000E+04 0.99983274 5.61228579 1.48560016 0.27943340E-07 0.69000000E+04 0.99983207 5.70973867 1.48477639 0.31876123E-07 0.69500000E+04 0.99983143 5.80962998 1.48399940 0.30525687E-07 0.70000000E+04 0.99983080 5.91181128 1.48326719 0.28976276E-07 0.70500000E+04 0.99983016 6.01613876 1.48257335 0.31086083E-07 0.71000000E+04 0.99982949 6.12247348 1.48191145 0.30536378E-07 0.71500000E+04 0.99982875 6.23068164 1.48127940 0.29152338E-07 0.72000000E+04 0.99982790 6.34063470 1.48068017 0.51454477E-07 0.72500000E+04 0.99982689 6.45220949 1.48011830 0.11929233E-06 0.73000000E+04 0.99982563 6.56528821 1.47959602 0.24437968E-06 0.73500000E+04 0.99982405 6.67975847 1.47911065 0.49855803E-06 0.74000000E+04 0.99982202 6.79551318 1.47865516 0.10634500E-05 0.74500000E+04 0.99981939 6.91245052 1.47822262 0.21538653E-05 0.75000000E+04 0.99981599 7.03047381 1.47781045 0.39572656E-05 0.75500000E+04 0.99981156 7.14949131 1.47742090 0.67749880E-05 0.76000000E+04 0.99980580 7.26941605 1.47705809 0.11194831E-04 0.76500000E+04 0.99979834 7.39016554 1.47672383 0.17973055E-04 0.77000000E+04 0.99978869 7.51166153 1.47641508 0.27747596E-04 0.77500000E+04 0.99977626 7.63382967 1.47612506 0.41040239E-04 0.78000000E+04 0.99976033 7.75659923 1.47584770 0.58587743E-04 0.78500000E+04 0.99974000 7.87990278 1.47558140 0.81463917E-04 0.79000000E+04 0.99971420 8.00367580 1.47532921 0.11067123E-03 0.79500000E+04 0.99968165 8.12785639 1.47509553 0.14667409E-03 0.80000000E+04 0.99964082 8.25238487 1.47488188 0.18952884E-03 0.80500000E+04 0.99958989 8.37720340 1.47468487 0.23947162E-03 0.81000000E+04 0.99952673 8.50225560 1.47449817 0.29716192E-03 0.81500000E+04 0.99944883 8.62748604 1.47431694 0.36324812E-03 0.82000000E+04 0.99935325 8.75283983 1.47414091 0.43790776E-03 0.82500000E+04 0.99923654 8.87826203 1.47397407 0.52114102E-03 0.83000000E+04 0.99909465 9.00369707 1.47382097 0.61365616E-03 0.83500000E+04 0.99892285 9.12908813 1.47368256 0.71739457E-03 0.84000000E+04 0.99871561 9.25437648 1.47355501 0.83516161E-03 0.84500000E+04 0.99846650 9.37950088 1.47343251 0.96995386E-03 0.85000000E+04 0.99816806 9.50439698 1.47331138 0.11249338E-02 0.85500000E+04 0.99781175 9.62899696 1.47319254 0.13041819E-02 0.86000000E+04 0.99738782 9.75322930 1.47308067 0.15134065E-02 0.86500000E+04 0.99688536 9.87701894 1.47298001 0.17598577E-02 0.87000000E+04 0.99629230 10.00028778 1.47289057 0.20516024E-02 0.87500000E+04 0.99559553 10.12295560 1.47280795 0.23970438E-02 0.88000000E+04 0.99478108 10.24494140 1.47272676 0.28053546E-02 0.88500000E+04 0.99383441 10.36616501 1.47264440 0.32875137E-02 0.89000000E+04 0.99274064 10.48654891 1.47256285 0.38570771E-02 0.89500000E+04 0.99148492 10.60602005 1.47248718 0.45301062E-02 0.90000000E+04 0.99005271 10.72451146 1.47242113 0.53242561E-02 0.90500000E+04 0.98843004 10.84196353 1.47236381 0.62576109E-02 0.91000000E+04 0.98660372 10.95832477 1.47231062 0.73476729E-02 0.91500000E+04 0.98456144 11.07355209 1.47225698 0.86104676E-02 0.92000000E+04 0.98229181 11.18761062 1.47220153 0.10059735E-01 0.92500000E+04 0.97978437 11.30047312 1.47214688 0.11706030E-01 0.93000000E+04 0.97702951 11.41211919 1.47209731 0.13555643E-01 0.93500000E+04 0.97401841 11.52253445 1.47205447 0.15609497E-01 0.94000000E+04 0.97074297 11.63170973 1.47201539 0.17862383E-01 0.94500000E+04 0.96719582 11.73964051 1.47197526 0.20303026E-01 0.95000000E+04 0.96337031 11.84632659 1.47193184 0.22915221E-01 0.95500000E+04 0.95926056 11.95177195 1.47188768 0.25679634E-01 0.96000000E+04 0.95486160 12.05598492 1.47184878 0.28575635E-01 0.96500000E+04 0.95016947 12.15897844 1.47182007 0.31582751E-01 0.97000000E+04 0.94518142 12.26077055 1.47180043 0.34681400E-01 0.97500000E+04 0.93989603 12.36138473 1.47178207 0.37852867E-01 0.98000000E+04 0.93431339 12.46085035 1.47175592 0.41078659E-01 0.98500000E+04 0.92843519 12.55920289 1.47171829 0.44339750E-01 0.99000000E+04 0.92226481 12.65648389 1.47167384 0.47616188E-01 0.99500000E+04 0.91580727 12.75274080 1.47163320 0.50887120E-01 0.10000000E+05 0.90906921 12.84802637 1.47160652 0.54131084E-01 0.10050000E+05 0.90205871 12.94239795 1.47159645 0.57326548E-01 0.10100000E+05 0.89478516 13.03591651 1.47159618 0.60452601E-01 0.10150000E+05 0.88725907 13.12864558 1.47159448 0.63489601E-01 0.10200000E+05 0.87949186 13.22065021 1.47158273 0.66419455E-01 0.10250000E+05 0.87149570 13.31199581 1.47155917 0.69225552E-01 0.10300000E+05 0.86328336 13.40274719 1.47152903 0.71892587E-01 0.10350000E+05 0.85486805 13.49296750 1.47150085 0.74406502E-01 0.10400000E+05 0.84626328 13.58271730 1.47148111 0.76754733E-01 0.10450000E+05 0.83748274 13.67205354 1.47147177 0.78926828E-01 0.10500000E+05 0.82854016 13.76102857 1.47147173 0.80915130E-01 0.10550000E+05 0.81944916 13.84968909 1.47147861 0.82715040E-01 0.10600000E+05 0.81022310 13.93807517 1.47148892 0.84324745E-01 0.10650000E+05 0.80087495 14.02621932 1.47149818 0.85744549E-01 0.10700000E+05 0.79141717 14.11414565 1.47150154 0.86976134E-01 0.10750000E+05 0.78186159 14.20186935 1.47149505 0.88021836E-01 0.10800000E+05 0.77221933 14.28939629 1.47147892 0.88884190E-01 0.10850000E+05 0.76250074 14.37672304 1.47146045 0.89565988E-01 0.10900000E+05 0.75271539 14.46383708 1.47145178 0.90070835E-01 0.10950000E+05 0.74287208 14.55071739 1.47146283 0.90403796E-01 0.11000000E+05 0.73297885 14.63733522 1.47149474 0.90571739E-01 0.11050000E+05 0.72304303 14.72365503 1.47153749 0.90583120E-01 0.11100000E+05 0.71307137 14.80963554 1.47157324 0.90447304E-01 0.11150000E+05 0.70307000 14.89523079 1.47158639 0.90173611E-01 0.11200000E+05 0.69304461 14.98039114 1.47157441 0.89770618E-01 0.11250000E+05 0.68300040 15.06506407 1.47155050 0.89246188E-01 0.11300000E+05 0.67294220 15.14919498 1.47153637 0.88608144E-01 0.11350000E+05 0.66287444 15.23272771 1.47155007 0.87864769E-01 0.11400000E+05 0.65280121 15.31560498 1.47159482 0.87024817E-01 0.11450000E+05 0.64272626 15.39776884 1.47165525 0.86097194E-01 0.11500000E+05 0.63265302 15.47916103 1.47170623 0.85090534E-01 0.11550000E+05 0.62258469 15.55972340 1.47172864 0.84012737E-01 0.11600000E+05 0.61252422 15.63939847 1.47172043 0.82870788E-01 0.11650000E+05 0.60247444 15.71812994 1.47169766 0.81671094E-01 0.11700000E+05 0.59243808 15.79586337 1.47168551 0.80419970E-01 0.11750000E+05 0.58241786 15.87254678 1.47170285 0.79123769E-01 0.11800000E+05 0.57241656 15.94813128 1.47174978 0.77788747E-01 0.11850000E+05 0.56243704 16.02257157 1.47180844 0.76420975E-01 0.11900000E+05 0.55248231 16.09582637 1.47185552 0.75026232E-01 0.11950000E+05 0.54255554 16.16785870 1.47187579 0.73609698E-01 0.12000000E+05 0.53266006 16.23863607 1.47187081 0.72175800E-01 0.12050000E+05 0.52279940 16.30813054 1.47185764 0.70728310E-01 0.12100000E+05 0.51297723 16.37631873 1.47185656 0.69270570E-01 0.12150000E+05 0.50319743 16.44318179 1.47187685 0.67805626E-01 0.12200000E+05 0.49346401 16.50870522 1.47191302 0.66336420E-01 0.12250000E+05 0.48378112 16.57287887 1.47195165 0.64865971E-01 0.12300000E+05 0.47415303 16.63569668 1.47198028 0.63397208E-01 0.12350000E+05 0.46458412 16.69715661 1.47199519 0.61932646E-01 0.12400000E+05 0.45507884 16.75726041 1.47200265 0.60474296E-01 0.12450000E+05 0.44564166 16.81601340 1.47201103 0.59023835E-01 0.12500000E+05 0.43627709 16.87342421 1.47202249 0.57582858E-01 0.12550000E+05 0.42698962 16.92950453 1.47203397 0.56152986E-01 0.12600000E+05 0.41778367 16.98426873 1.47204349 0.54735883E-01 0.12650000E+05 0.40866360 17.03773360 1.47205277 0.53333133E-01 0.12700000E+05 0.39963365 17.08991805 1.47206699 0.51946065E-01 0.12750000E+05 0.39069795 17.14084284 1.47209084 0.50575680E-01 0.12800000E+05 0.38186049 17.19053038 1.47212091 0.49222750E-01 0.12850000E+05 0.37312508 17.23900455 1.47214470 0.47887983E-01 0.12900000E+05 0.36449538 17.28629054 1.47215102 0.46572123E-01 0.12950000E+05 0.35597485 17.33241466 1.47214046 0.45275939E-01 0.13000000E+05 0.34756675 17.37740419 1.47212504 0.44000195E-01 0.13050000E+05 0.33927414 17.42128721 1.47212138 0.42745608E-01 0.13100000E+05 0.33109985 17.46409233 1.47214055 0.41512784E-01 0.13150000E+05 0.32304647 17.50584855 1.47217752 0.40302191E-01 0.13200000E+05 0.31511635 17.54658501 1.47221306 0.39114180E-01 0.13250000E+05 0.30731159 17.58633086 1.47222922 0.37949040E-01 0.13300000E+05 0.29963406 17.62511506 1.47222211 0.36807046E-01 0.13350000E+05 0.29208536 17.66296628 1.47220158 0.35688465E-01 0.13400000E+05 0.28466686 17.69991282 1.47218493 0.34593563E-01 0.13450000E+05 0.27737969 17.73598248 1.47218685 0.33522571E-01 0.13500000E+05 0.27022475 17.77120253 1.47220788 0.32475635E-01 0.13550000E+05 0.26320270 17.80559961 1.47223527 0.31452809E-01 0.13600000E+05 0.25631399 17.83919964 1.47225585 0.30454083E-01 0.13650000E+05 0.24955887 17.87202780 1.47226426 0.29479423E-01 0.13700000E+05 0.24293737 17.90410841 1.47226121 0.28528792E-01 0.13750000E+05 0.23644932 17.93546495 1.47225213 0.27602150E-01 0.13800000E+05 0.23009439 17.96612001 1.47224449 0.26699435E-01 0.13850000E+05 0.22387205 17.99609523 1.47224139 0.25820522E-01 0.13900000E+05 0.21778164 18.02541137 1.47224226 0.24965206E-01 0.13950000E+05 0.21182233 18.05408821 1.47224951 0.24133230E-01 0.14000000E+05 0.20599315 18.08214463 1.47226608 0.23324297E-01 0.14050000E+05 0.20029302 18.10959860 1.47228727 0.22538082E-01 0.14100000E+05 0.19472072 18.13646721 1.47230244 0.21774236E-01 0.14150000E+05 0.18927496 18.16276668 1.47230253 0.21032411E-01 0.14200000E+05 0.18395432 18.18851243 1.47228431 0.20312274E-01 0.14250000E+05 0.17875731 18.21371908 1.47225569 0.19613487E-01 0.14300000E+05 0.17368238 18.23840051 1.47223744 0.18935687E-01 0.14350000E+05 0.16872789 18.26256988 1.47224824 0.18278474E-01 0.14400000E+05 0.16389216 18.28623968 1.47228561 0.17641405E-01 0.14450000E+05 0.15917346 18.30942176 1.47232669 0.17024016E-01 0.14500000E+05 0.15456999 18.33212737 1.47234449 0.16425844E-01 0.14550000E+05 0.15007996 18.35436720 1.47232414 0.15846453E-01 0.14600000E+05 0.14570153 18.37615143 1.47227569 0.15285442E-01 0.14650000E+05 0.14143281 18.39748976 1.47223392 0.14742414E-01 0.14700000E+05 0.13727194 18.41839148 1.47223256 0.14216973E-01 0.14750000E+05 0.13321702 18.43886546 1.47227468 0.13708721E-01 0.14800000E+05 0.12926614 18.45892023 1.47233171 0.13217264E-01 0.14850000E+05 0.12541739 18.47856400 1.47236483 0.12742186E-01 0.14900000E+05 0.12166886 18.49780467 1.47234902 0.12283044E-01 0.14950000E+05 0.11801865 18.51664987 1.47229285 0.11839379E-01 0.15000000E+05 0.11446484 18.53510703 1.47223832 0.11410745E-01 0.15050000E+05 0.11100554 18.55318331 1.47222786 0.10996705E-01 0.15100000E+05 0.10763886 18.57088575 1.47226821 0.10596818E-01 0.15150000E+05 0.10436291 18.58822117 1.47232969 0.10210645E-01 0.15200000E+05 0.10117583 18.60519629 1.47236938 0.98377762E-02 0.15250000E+05 0.09807576 18.62181771 1.47235741 0.94778306E-02 0.15300000E+05 0.09506086 18.63809190 1.47230100 0.91304279E-02 0.15350000E+05 0.09212932 18.65402526 1.47224463 0.87951692E-02 0.15400000E+05 0.08927931 18.66962411 1.47223221 0.84716590E-02 0.15450000E+05 0.08650906 18.68489470 1.47226972 0.81595262E-02 0.15500000E+05 0.08381679 18.69984323 1.47232807 0.78584070E-02 0.15550000E+05 0.08120075 18.71447584 1.47236606 0.75679241E-02 0.15600000E+05 0.07865921 18.72879864 1.47235454 0.72877095E-02 0.15650000E+05 0.07619045 18.74281767 1.47230138 0.70174363E-02 0.15700000E+05 0.07379278 18.75653897 1.47225042 0.67568053E-02 0.15750000E+05 0.07146453 18.76996851 1.47224116 0.65055096E-02 0.15800000E+05 0.06920406 18.78311223 1.47227561 0.62632359E-02 0.15850000E+05 0.06700973 18.79597603 1.47232671 0.60296988E-02 0.15900000E+05 0.06487994 18.80856575 1.47235885 0.58046444E-02 0.15950000E+05 0.06281310 18.82088717 1.47234686 0.55878101E-02 0.16000000E+05 0.06080765 18.83294604 1.47229974 0.53789066E-02 0.16050000E+05 0.05886206 18.84474800 1.47225751 0.51776527E-02 0.16100000E+05 0.05697481 18.85629866 1.47225179 0.49838077E-02 0.16150000E+05 0.05514440 18.86760350 1.47228090 0.47971467E-02 0.16200000E+05 0.05336937 18.87866794 1.47232261 0.46174194E-02 0.16250000E+05 0.05164828 18.88949730 1.47234877 0.44443595E-02 0.16300000E+05 0.04997969 18.90009679 1.47233841 0.42777289E-02 0.16350000E+05 0.04836223 18.91047149 1.47230025 0.41173290E-02 0.16400000E+05 0.04679452 18.92062640 1.47226765 0.39629612E-02 0.16450000E+05 0.04527520 18.93056635 1.47226322 0.38143947E-02 0.16500000E+05 0.04380297 18.94029609 1.47228402 0.36713871E-02 0.16550000E+05 0.04237652 18.94982021 1.47231521 0.35337248E-02 0.16600000E+05 0.04099458 18.95914317 1.47233635 0.34012332E-02 0.16650000E+05 0.03965591 18.96826933 1.47232978 0.32737455E-02 0.16700000E+05 0.03835929 18.97720290 1.47230258 0.31510726E-02 0.16750000E+05 0.03710352 18.98594794 1.47227999 0.30330074E-02 0.16800000E+05 0.03588745 18.99450844 1.47227569 0.29193598E-02 0.16850000E+05 0.03470992 19.00288823 1.47228701 0.28099805E-02 0.16900000E+05 0.03356981 19.01109103 1.47230713 0.27047425E-02 0.16950000E+05 0.03246604 19.01912046 1.47232282 0.26035005E-02 0.17000000E+05 0.03139755 19.02698000 1.47231983 0.25060795E-02 0.17050000E+05 0.03036328 19.03467305 1.47230389 0.24123091E-02 0.17100000E+05 0.02936223 19.04220289 1.47229209 0.23220628E-02 0.17150000E+05 0.02839340 19.04957269 1.47228909 0.22352489E-02 0.17200000E+05 0.02745583 19.05678552 1.47229218 0.21517617E-02 0.17250000E+05 0.02654857 19.06384436 1.47230138 0.20714545E-02 0.17300000E+05 0.02567071 19.07075209 1.47231010 0.19941671E-02 0.17350000E+05 0.02482134 19.07751148 1.47230858 0.19197749E-02 0.17400000E+05 0.02399961 19.08412521 1.47230246 0.18481995E-02 0.17450000E+05 0.02320466 19.09059589 1.47230147 0.17793727E-02 0.17500000E+05 0.02243566 19.09692601 1.47230171 0.17131969E-02 0.17550000E+05 0.02169182 19.10311801 1.47229954 0.16495446E-02 0.17600000E+05 0.02097234 19.10917422 1.47229964 0.15882924E-02 0.17650000E+05 0.02027647 19.11509693 1.47230065 0.15293502E-02 0.17700000E+05 0.01960347 19.12088832 1.47229792 0.14726579E-02 0.17750000E+05 0.01895263 19.12655055 1.47229848 0.14181574E-02 0.17800000E+05 0.01832323 19.13208569 1.47230653 0.13657687E-02 0.17850000E+05 0.01771461 19.13749580 1.47231121 0.13153919E-02 0.17900000E+05 0.01712611 19.14278287 1.47230749 0.12669308E-02 0.17950000E+05 0.01655708 19.14794885 1.47230191 0.12203119E-02 0.18000000E+05 0.01600691 19.15299566 1.47229604 0.11754784E-02 0.18050000E+05 0.01547499 19.15792518 1.47229015 0.11323687E-02 0.18100000E+05 0.01496073 19.16273925 1.47229371 0.10909051E-02 0.18150000E+05 0.01446358 19.16743971 1.47230749 0.10510072E-02 0.18200000E+05 0.01398297 19.17202835 1.47231620 0.10126137E-02 0.18250000E+05 0.01351837 19.17650694 1.47231375 0.97568763E-03 0.18300000E+05 0.01306927 19.18087720 1.47230642 0.94019614E-03 0.18350000E+05 0.01263516 19.18514086 1.47229623 0.90608559E-03 0.18400000E+05 0.01221555 19.18929960 1.47228708 0.87327656E-03 0.18450000E+05 0.01180997 19.19335511 1.47229069 0.84168395E-03 0.18500000E+05 0.01141796 19.19730902 1.47230605 0.81124418E-03 0.18550000E+05 0.01103909 19.20116295 1.47231650 0.78192572E-03 0.18600000E+05 0.01067290 19.20491849 1.47231640 0.75371516E-03 0.18650000E+05 0.01031900 19.20857719 1.47231078 0.72659150E-03 0.18700000E+05 0.00997697 19.21214058 1.47229999 0.70051091E-03 0.18750000E+05 0.00964643 19.21561020 1.47228925 0.67541364E-03 0.18800000E+05 0.00932699 19.21898752 1.47229125 0.65124384E-03 0.18850000E+05 0.00901828 19.22227401 1.47230434 0.62796270E-03 0.18900000E+05 0.00871995 19.22547107 1.47231336 0.60554441E-03 0.18950000E+05 0.00843166 19.22858009 1.47231502 0.58396304E-03 0.19000000E+05 0.00815306 19.23160242 1.47231317 0.56318536E-03 0.19050000E+05 0.00788384 19.23453940 1.47230520 0.54317487E-03 0.19100000E+05 0.00762369 19.23739237 1.47229551 0.52389932E-03 0.19150000E+05 0.00737229 19.24016262 1.47229598 0.50533305E-03 0.19200000E+05 0.00712936 19.24285142 1.47230454 0.48745443E-03 0.19250000E+05 0.00689462 19.24546003 1.47230923 0.47024323E-03 0.19300000E+05 0.00666778 19.24798967 1.47231071 0.45367914E-03 0.19350000E+05 0.00644858 19.25044157 1.47231269 0.43773920E-03 0.19400000E+05 0.00623677 19.25281696 1.47230959 0.42239560E-03 0.19450000E+05 0.00603210 19.25511706 1.47230363 0.40761786E-03 0.19500000E+05 0.00583433 19.25734307 1.47230423 0.39337977E-03 0.19550000E+05 0.00564322 19.25949619 1.47230809 0.37966349E-03 0.19600000E+05 0.00545854 19.26157757 1.47230677 0.36645509E-03 0.19650000E+05 0.00528009 19.26358835 1.47230574 0.35373634E-03 0.19700000E+05 0.00510765 19.26552962 1.47230974 0.34148333E-03 0.19750000E+05 0.00494101 19.26740245 1.47231143 0.32967443E-03 0.19800000E+05 0.00477999 19.26920786 1.47231105 0.31829737E-03 0.19850000E+05 0.00462438 19.27094682 1.47231442 0.30734560E-03 0.19900000E+05 0.00447401 19.27262026 1.47231532 0.29680755E-03 0.19950000E+05 0.00432869 19.27422908 1.47230798 0.28666213E-03 0.20000000E+05 0.00418826 19.27577410 1.47230246 0.27688613E-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 -0.007190 1.71684 2 0.1554312 -0.024111 1.16210 3 0.1597487 -0.025390 0.62779 4 0.1640662 -0.012499 0.10410 5 0.1683837 0.005522 -0.41670 6 0.1727013 0.017401 -0.93611 7 0.1770188 0.016466 -1.44780 8 0.1813363 0.004736 -1.94217 9 0.1856539 -0.008660 -2.41425 10 0.1899714 -0.013982 -2.86758 11 0.1942889 -0.007966 2.97180 12 0.1986065 0.003771 2.52926 13 0.2029240 0.011266 2.08700 14 0.2072415 0.008496 1.65250 15 0.2115591 -0.001401 1.23451 16 0.2158766 -0.008905 0.83411 17 0.2201941 -0.006992 0.44384 18 0.2245117 0.001974 0.05469 19 0.2288292 0.008483 -0.33526 20 0.2331467 0.005705 -0.71871 21 0.2374643 -0.003079 -1.08736 22 0.2417818 -0.007909 -1.44166 23 0.2460993 -0.003391 -1.79022 24 0.2504169 0.004885 -2.14033 25 0.2547344 0.006858 -2.48957 26 0.2590519 0.000295 -2.82864 27 0.2633695 -0.006283 3.12976 28 0.2676870 -0.004385 2.81289 29 0.2720045 0.003321 2.49508 30 0.2763221 0.006416 2.17621 31 0.2806396 0.000792 1.86527 32 0.2849571 -0.005611 1.56780 33 0.2892746 -0.003822 1.27810 34 0.2935922 0.003389 0.98701 35 0.2979097 0.005430 0.69467 36 0.3022272 -0.000640 0.41051 37 0.3065448 -0.005689 0.13915 38 0.3108623 -0.002168 -0.12663 39 0.3151798 0.004389 -0.39532 40 0.3194974 0.003834 -0.66386 41 0.3238149 -0.002808 -0.92215 42 0.3281324 -0.004927 -1.16917 43 0.3324500 0.000790 -1.41473 44 0.3367675 0.005000 -1.66421 45 0.3410850 0.000871 -1.90966 46 0.3454026 -0.004670 -2.14275 47 0.3497201 -0.002389 -2.36885 48 0.3540376 0.003762 -2.59838 49 0.3583552 0.003269 -2.82945 50 0.3626727 -0.003002 -3.05055 51 0.3669902 -0.004210 3.02254 52 0.3713078 0.001666 2.81191 53 0.3756253 0.004214 2.59628 54 0.3799428 -0.001064 2.38668 55 0.3842604 -0.004676 2.19009 56 0.3885779 -0.000130 1.99651 57 0.3928954 0.004248 1.79645 58 0.3972129 0.000442 1.59859 59 0.4015305 -0.004452 1.41437 60 0.4058480 -0.001286 1.23635 61 0.4101655 0.004012 1.05134 62 0.4144831 0.001470 0.86518 63 0.4188006 -0.004054 0.69278 64 0.4231181 -0.002053 0.52928 65 0.4274357 0.003492 0.35854 66 0.4317532 0.001757 0.18408 67 0.4360707 -0.003884 0.02362 68 0.4403883 -0.002405 -0.12590 69 0.4447058 0.003221 -0.28341 70 0.4490233 0.001867 -0.44676 71 0.4533409 -0.003699 -0.59511 72 0.4576584 -0.002354 -0.73097 73 0.4619759 0.003121 -0.87642 74 0.4662935 0.001697 -1.02917 75 0.4706110 -0.003626 -1.16488 76 0.4749285 -0.001958 -1.28749 77 0.4792461 0.003306 -1.42284 78 0.4835636 0.001440 -1.56614 79 0.4878811 -0.003653 -1.68899 80 0.4921987 -0.001504 -1.79938 81 0.4965162 0.003327 -1.92715 82 0.5008337 0.000685 -2.06165 83 0.5051512 -0.004027 -2.17095 84 0.5094688 -0.001003 -2.27113 85 0.5137863 0.003379 -2.39492 86 0.5181038 -0.000246 -2.52128 87 0.5224214 -0.004318 -2.61727 88 0.5267389 -0.000093 -2.71137 89 0.5310564 0.003446 -2.83524 90 0.5353740 -0.001521 -2.95234 91 0.5396915 -0.004324 -3.03556 92 0.5440090 0.001494 -3.12952 93 0.5483266 0.003429 3.02688 ******************************************************************************** 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 0.9914407E+00 0.4787832E-02 0.7589265E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1632055E-01 0 17 1 0 0.1117604E+00 0 21 1 1 0.1632055E-01 0 7 3 -3 0.1627051E-03 0 10 3 -2 0.5846979E-02 0 14 3 -1 0.4440913E-02 0 18 3 0 0.8248767E+00 0 22 3 1 0.4440913E-02 0 25 3 2 0.5846979E-02 0 28 3 3 0.1627051E-03 0 3 5 -5 0.3645301E-07 0 5 5 -4 0.2441767E-05 0 8 5 -3 0.7802731E-06 0 11 5 -2 0.8998662E-06 0 15 5 -1 0.1256337E-03 0 19 5 0 0.1001757E-02 0 23 5 1 0.1256337E-03 0 26 5 2 0.8998662E-06 0 29 5 3 0.7802731E-06 0 31 5 4 0.2441767E-05 0 33 5 5 0.3645301E-07 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 0.2636691E-16 1 0.1135547E-02 2 0.1118221E-01 3 0.3819714E-02 4 0.1813482E-03 5 0.1655446E-05 6 0.7399386E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.3982520E-01 1 0.5926653E-01 2 0.1210443E-01 3 0.5362171E-03 4 0.2738248E-04 5 0.6347424E-06 6 0.1625754E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.3283147E-17 1 0.1135547E-02 2 0.1118221E-01 3 0.3819714E-02 4 0.1813482E-03 5 0.1655446E-05 6 0.7399386E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2625778E-06 1 0.2536040E-04 2 0.1203918E-03 3 0.1551647E-04 4 0.6676302E-06 5 0.5062777E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1713357E-15 1 0.4015306E-02 2 0.1712183E-02 3 0.1148557E-03 4 0.4374290E-05 5 0.2599282E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.5763129E-18 1 0.4176021E-02 2 0.2228779E-03 3 0.3781251E-04 4 0.4133985E-05 5 0.6805605E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.5924249E+00 1 0.2022228E+00 2 0.2919750E-01 3 0.1017421E-02 4 0.1186861E-04 5 0.2189229E-05 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.3472229E-17 1 0.4176021E-02 2 0.2228779E-03 3 0.3781251E-04 4 0.4133985E-05 5 0.6805605E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.2405882E-15 1 0.4015306E-02 2 0.1712183E-02 3 0.1148557E-03 4 0.4374290E-05 5 0.2599282E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2625766E-06 1 0.2536040E-04 2 0.1203918E-03 3 0.1551647E-04 4 0.6676303E-06 5 0.5062777E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1170093E-17 1 0.1747898E-07 2 0.1579468E-07 3 0.3179360E-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 0.4684253E-16 1 0.1697910E-05 2 0.7144958E-06 3 0.2936091E-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 -3 0 0.2522826E-08 1 0.5051586E-06 2 0.2340167E-06 3 0.3857496E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.4769536E-18 1 0.6240238E-06 2 0.1977286E-06 3 0.7811383E-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 0.4523333E-17 1 0.1192765E-03 2 0.6173285E-05 3 0.1839666E-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 0.5879283E-03 1 0.4014807E-03 2 0.1218333E-04 3 0.1643483E-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 0.1435149E-16 1 0.1192765E-03 2 0.6173285E-05 3 0.1839666E-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 0.8897012E-17 1 0.6240238E-06 2 0.1977286E-06 3 0.7811383E-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 3 0 0.2522825E-08 1 0.5051586E-06 2 0.2340167E-06 3 0.3857496E-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 4 0 0.6109050E-16 1 0.1697910E-05 2 0.7144958E-06 3 0.2936091E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.8867951E-18 1 0.1747897E-07 2 0.1579468E-07 3 0.3179359E-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 = 0.9914407 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.075893 average diffraction energy (ev) = 0.004788 the reaction probability = 0.8559261D-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 0.1005880E+01 0.7194607E-02 0.7156056E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.2835909E-01 0 17 1 0 0.1635952E+00 0 21 1 1 0.2835909E-01 0 7 3 -3 0.7380466E-03 0 10 3 -2 0.1275860E-01 0 14 3 -1 0.1604065E-01 0 18 3 0 0.7178167E+00 0 22 3 1 0.1604065E-01 0 25 3 2 0.1275860E-01 0 28 3 3 0.7380466E-03 0 3 5 -5 0.1031405E-06 0 5 5 -4 0.1151577E-05 0 8 5 -3 0.2101671E-05 0 11 5 -2 0.8650715E-05 0 15 5 -1 0.6097005E-03 0 19 5 0 0.7431985E-02 0 23 5 1 0.6097005E-03 0 26 5 2 0.8650715E-05 0 29 5 3 0.2101671E-05 0 31 5 4 0.1151577E-05 0 33 5 5 0.1031404E-06 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 0.6560977E-16 1 0.8933522E-03 2 0.1375705E-01 3 0.1216538E-01 4 0.1510362E-02 5 0.3277137E-04 6 0.1665090E-06 7 0.8452527E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6710243E-01 1 0.7858209E-01 2 0.1675619E-01 3 0.1075096E-02 4 0.7661401E-04 5 0.2647138E-05 6 0.9826226E-07 7 0.9255664E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2324254E-15 1 0.8933523E-03 2 0.1375705E-01 3 0.1216538E-01 4 0.1510362E-02 5 0.3277137E-04 6 0.1665090E-06 7 0.8452527E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2879655E-06 1 0.7586095E-04 2 0.4900310E-03 3 0.1642508E-03 4 0.6643187E-05 5 0.9260109E-06 6 0.4667863E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.4031708E-15 1 0.6606073E-02 2 0.5374650E-02 3 0.7588125E-03 4 0.1899964E-04 5 0.3420318E-07 6 0.3419230E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1819983E-15 1 0.1343847E-01 2 0.2157544E-02 3 0.3939284E-03 4 0.4975052E-04 5 0.9341508E-06 6 0.2283093E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.5361280E+00 1 0.1321039E+00 2 0.4672424E-01 3 0.2828903E-02 4 0.3117824E-04 5 0.3081804E-06 6 0.2189737E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.8094539E-16 1 0.1343847E-01 2 0.2157544E-02 3 0.3939284E-03 4 0.4975052E-04 5 0.9341508E-06 6 0.2283093E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.8044171E-15 1 0.6606073E-02 2 0.5374650E-02 3 0.7588125E-03 4 0.1899964E-04 5 0.3420317E-07 6 0.3419230E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2879470E-06 1 0.7586096E-04 2 0.4900310E-03 3 0.1642508E-03 4 0.6643188E-05 5 0.9260109E-06 6 0.4667864E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1616773E-17 1 0.5455631E-08 2 0.3003859E-07 3 0.3583254E-07 4 0.3181370E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1910771E-16 1 0.3229425E-06 2 0.6896170E-06 3 0.1206109E-06 4 0.1840634E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1115972E-09 1 0.6855184E-06 2 0.1232669E-05 3 0.5877650E-07 4 0.1245952E-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 0.1804876E-17 1 0.7036493E-05 2 0.7096209E-06 3 0.8770932E-06 4 0.2750751E-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 0.6223612E-17 1 0.5774810E-03 2 0.2993024E-04 3 0.2095240E-05 4 0.1940779E-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 0.4397476E-02 1 0.2965067E-02 2 0.6742658E-04 3 0.1940436E-05 4 0.7434040E-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 0.1507315E-17 1 0.5774810E-03 2 0.2993024E-04 3 0.2095240E-05 4 0.1940779E-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 0.2954656E-16 1 0.7036493E-05 2 0.7096212E-06 3 0.8770933E-06 4 0.2750751E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1116273E-09 1 0.6855186E-06 2 0.1232669E-05 3 0.5877652E-07 4 0.1245952E-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 0.3458793E-16 1 0.3229425E-06 2 0.6896170E-06 3 0.1206109E-06 4 0.1840633E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1459000E-17 1 0.5455623E-08 2 0.3003857E-07 3 0.3583254E-07 4 0.3181370E-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 = 1.0058801 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.071561 average diffraction energy (ev) = 0.007195 the reaction probability = -0.5880104D-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 0.9991370E+00 0.1030246E-01 0.7351605E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3020982E-01 0 17 1 0 0.1686396E+00 0 21 1 1 0.3020982E-01 0 7 3 -3 0.3110198E-02 0 10 3 -2 0.2622315E-01 0 14 3 -1 0.3903922E-01 0 18 3 0 0.6034582E+00 0 22 3 1 0.3903922E-01 0 25 3 2 0.2622315E-01 0 28 3 3 0.3110198E-02 0 3 5 -5 0.3728781E-06 0 5 5 -4 0.1740482E-05 0 8 5 -3 0.1437656E-04 0 11 5 -2 0.4950138E-04 0 15 5 -1 0.2572091E-02 0 19 5 0 0.2459808E-01 0 23 5 1 0.2572091E-02 0 26 5 2 0.4950139E-04 0 29 5 3 0.1437656E-04 0 31 5 4 0.1740485E-05 0 33 5 5 0.3728764E-06 0 1 7 -7 0.2316983E-10 0 2 7 -6 0.4439676E-08 0 4 7 -5 0.1338729E-09 0 6 7 -4 0.8126873E-09 0 9 7 -3 0.1002723E-08 0 12 7 -2 0.1158746E-07 0 16 7 -1 0.1457146E-07 0 20 7 0 0.9402537E-07 0 24 7 1 0.1457146E-07 0 27 7 2 0.1158747E-07 0 30 7 3 0.1002714E-08 0 32 7 4 0.8126890E-09 0 34 7 5 0.1338727E-09 0 35 7 6 0.4439674E-08 0 36 7 7 0.2316991E-10 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 0.4538952E-15 1 0.3378463E-03 2 0.6291985E-02 3 0.1764979E-01 4 0.5625510E-02 5 0.3020903E-03 6 0.2550865E-05 7 0.5061204E-07 8 0.5849825E-12 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.8180736E-01 1 0.6552678E-01 2 0.1973254E-01 3 0.1390885E-02 4 0.1671669E-03 5 0.1470171E-04 6 0.1633113E-06 7 0.1386829E-07 8 0.5310617E-12 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1908697E-14 1 0.3378463E-03 2 0.6291985E-02 3 0.1764979E-01 4 0.5625510E-02 5 0.3020904E-03 6 0.2550865E-05 7 0.5061203E-07 8 0.5849855E-12 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.3066454E-06 1 0.2232030E-03 2 0.1633798E-02 3 0.1152474E-02 4 0.9847584E-04 5 0.1878103E-05 6 0.6129614E-07 7 0.1132017E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1352662E-13 1 0.9578284E-02 2 0.1357717E-01 3 0.2925672E-02 4 0.1405815E-03 5 0.1397124E-05 6 0.4561119E-07 7 0.2487604E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1841135E-14 1 0.2996449E-01 2 0.7246609E-02 3 0.1493912E-02 4 0.3222782E-03 5 0.1183573E-04 6 0.8569514E-07 7 0.4568560E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.4779615E+00 1 0.5673475E-01 2 0.6371624E-01 3 0.4981168E-02 4 0.6302821E-04 5 0.1183038E-05 6 0.2409367E-06 7 0.2151487E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1842710E-14 1 0.2996449E-01 2 0.7246609E-02 3 0.1493912E-02 4 0.3222782E-03 5 0.1183573E-04 6 0.8569513E-07 7 0.4568558E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1479661E-13 1 0.9578284E-02 2 0.1357717E-01 3 0.2925672E-02 4 0.1405815E-03 5 0.1397123E-05 6 0.4561114E-07 7 0.2487599E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.3065988E-06 1 0.2232029E-03 2 0.1633798E-02 3 0.1152474E-02 4 0.9847584E-04 5 0.1878103E-05 6 0.6129611E-07 7 0.1132017E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2558392E-16 1 0.4778146E-07 2 0.5665047E-07 3 0.7225299E-07 4 0.1036202E-06 5 0.9257297E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.5176488E-16 1 0.1139177E-05 2 0.3932131E-06 3 0.1070307E-06 4 0.5038087E-07 5 0.5068024E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1572845E-07 1 0.2039859E-05 2 0.1063617E-04 3 0.1118742E-05 4 0.5298678E-06 5 0.3619671E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3459456E-15 1 0.1105479E-04 2 0.3029061E-04 3 0.7938191E-05 4 0.1944449E-06 5 0.2335292E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.7294549E-16 1 0.2443929E-02 2 0.1209191E-03 3 0.5667764E-05 4 0.1545179E-05 5 0.2905332E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1573264E-01 1 0.8755638E-02 2 0.7918439E-04 3 0.2978676E-04 4 0.7709042E-06 5 0.6063373E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.8119270E-16 1 0.2443929E-02 2 0.1209191E-03 3 0.5667763E-05 4 0.1545179E-05 5 0.2905330E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.5405859E-15 1 0.1105479E-04 2 0.3029061E-04 3 0.7938191E-05 4 0.1944448E-06 5 0.2335292E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1573186E-07 1 0.2039859E-05 2 0.1063617E-04 3 0.1118742E-05 4 0.5298680E-06 5 0.3619669E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.3003446E-16 1 0.1139179E-05 2 0.3932139E-06 3 0.1070307E-06 4 0.5038087E-07 5 0.5068027E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2238586E-16 1 0.4778114E-07 2 0.5664941E-07 3 0.7225271E-07 4 0.1036202E-06 5 0.9257295E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.3183922E-17 1 0.2316983E-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 -6 0 0.1624428E-08 1 0.2815248E-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 0.1852005E-17 1 0.1338729E-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 0.2028871E-16 1 0.8126873E-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 0.8640946E-09 1 0.1386281E-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 0.7274167E-17 1 0.1158746E-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 0.1136273E-16 1 0.1457146E-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 0 0 0.7815973E-07 1 0.1586564E-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 0.9658985E-17 1 0.1457146E-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 0.9369961E-17 1 0.1158747E-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 0.8640857E-09 1 0.1386281E-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 0.2288705E-16 1 0.8126889E-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 5 0 0.1565137E-17 1 0.1338727E-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 6 0 0.1624427E-08 1 0.2815246E-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 7 0 0.2748406E-17 1 0.2316991E-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 sum of the probabilities = 0.9991370 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.073516 average diffraction energy (ev) = 0.010302 the reaction probability = 0.8630448D-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 0.9993876E+00 0.1380165E-01 0.8116450E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3090669E-01 0 17 1 0 0.1382124E+00 0 21 1 1 0.3090669E-01 0 7 3 -3 0.9940062E-02 0 10 3 -2 0.4544248E-01 0 14 3 -1 0.5522684E-01 0 18 3 0 0.5043087E+00 0 22 3 1 0.5522684E-01 0 25 3 2 0.4544248E-01 0 28 3 3 0.9940062E-02 0 3 5 -5 0.5011749E-06 0 5 5 -4 0.1091587E-04 0 8 5 -3 0.9636238E-04 0 11 5 -2 0.4291375E-03 0 15 5 -1 0.8773499E-02 0 19 5 0 0.5519927E-01 0 23 5 1 0.8773499E-02 0 26 5 2 0.4291375E-03 0 29 5 3 0.9636241E-04 0 31 5 4 0.1091592E-04 0 33 5 5 0.5011448E-06 0 1 7 -7 0.2546685E-08 0 2 7 -6 0.5434843E-07 0 4 7 -5 0.1229154E-07 0 6 7 -4 0.7183465E-07 0 9 7 -3 0.1224253E-06 0 12 7 -2 0.9680641E-06 0 16 7 -1 0.1257785E-05 0 20 7 0 0.9254914E-05 0 24 7 1 0.1257785E-05 0 27 7 2 0.9680637E-06 0 30 7 3 0.1224258E-06 0 32 7 4 0.7183479E-07 0 34 7 5 0.1229150E-07 0 35 7 6 0.5434839E-07 0 36 7 7 0.2546680E-08 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.6805118E-14 1 0.2589426E-02 2 0.1863046E-02 3 0.1454584E-01 4 0.1054890E-01 5 0.1331799E-02 6 0.2741741E-04 7 0.2623223E-06 8 0.3370500E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.7497403E-01 1 0.3370765E-01 2 0.2622424E-01 3 0.2636676E-02 4 0.6176178E-03 5 0.5112973E-04 6 0.9832438E-06 7 0.5801250E-07 8 0.7090192E-08 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.5171271E-14 1 0.2589426E-02 2 0.1863047E-02 3 0.1454584E-01 4 0.1054890E-01 5 0.1331799E-02 6 0.2741741E-04 7 0.2623223E-06 8 0.3370496E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.5422007E-06 1 0.5237033E-03 2 0.3800191E-02 3 0.4744335E-02 4 0.8443342E-03 5 0.2671638E-04 6 0.2293926E-06 7 0.1045757E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1698687E-12 1 0.1389709E-01 2 0.2444075E-01 3 0.6538730E-02 4 0.5536094E-03 5 0.1220101E-04 6 0.7886840E-07 7 0.1230364E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.6620592E-14 1 0.4466540E-01 2 0.7900630E-02 3 0.1802571E-02 4 0.7837304E-03 5 0.7378597E-04 6 0.7113256E-06 7 0.1497238E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.4046407E+00 1 0.2574658E-01 2 0.6600602E-01 3 0.7658394E-02 4 0.2441775E-03 5 0.1246481E-04 6 0.3405624E-06 7 0.1759372E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1302961E-13 1 0.4466540E-01 2 0.7900630E-02 3 0.1802570E-02 4 0.7837302E-03 5 0.7378596E-04 6 0.7113254E-06 7 0.1497239E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1736210E-12 1 0.1389709E-01 2 0.2444076E-01 3 0.6538730E-02 4 0.5536095E-03 5 0.1220100E-04 6 0.7886811E-07 7 0.1230362E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.5422251E-06 1 0.5237030E-03 2 0.3800192E-02 3 0.4744335E-02 4 0.8443342E-03 5 0.2671638E-04 6 0.2293923E-06 7 0.1045758E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3294927E-15 1 0.9612898E-07 2 0.1203979E-06 3 0.8237166E-07 4 0.1140075E-06 5 0.5542568E-07 6 0.3284318E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.9188241E-15 1 0.5546537E-05 2 0.4047035E-05 3 0.1152107E-05 4 0.8298105E-07 5 0.7903573E-07 6 0.8178039E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.5224532E-07 1 0.1073061E-04 2 0.5888472E-04 3 0.2512599E-04 4 0.1486030E-05 5 0.7675438E-07 6 0.6033378E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1399114E-13 1 0.2045074E-04 2 0.3127128E-03 3 0.9335062E-04 4 0.2571642E-05 5 0.4214301E-07 6 0.9513230E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.1773407E-14 1 0.8266131E-02 2 0.4711140E-03 3 0.3270656E-04 4 0.3401331E-05 5 0.1112717E-06 6 0.3463136E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.3971793E-01 1 0.1488809E-01 2 0.3864655E-03 3 0.2000014E-03 4 0.6627272E-05 5 0.1462355E-06 6 0.8331765E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1229449E-14 1 0.8266131E-02 2 0.4711141E-03 3 0.3270654E-04 4 0.3401334E-05 5 0.1112717E-06 6 0.3463128E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1524213E-13 1 0.2045071E-04 2 0.3127128E-03 3 0.9335062E-04 4 0.2571643E-05 5 0.4214294E-07 6 0.9513278E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.5227434E-07 1 0.1073062E-04 2 0.5888470E-04 3 0.2512599E-04 4 0.1486030E-05 5 0.7675449E-07 6 0.6033376E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.6630753E-15 1 0.5546566E-05 2 0.4047053E-05 3 0.1152108E-05 4 0.8298103E-07 5 0.7903567E-07 6 0.8178045E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.6717392E-15 1 0.9612517E-07 2 0.1203798E-06 3 0.8236337E-07 4 0.1140076E-06 5 0.5542573E-07 6 0.3284315E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.4861269E-17 1 0.7293949E-09 2 0.1586154E-08 3 0.2311358E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1542298E-07 1 0.2441634E-07 2 0.1255543E-07 3 0.1953688E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.7314050E-17 1 0.4158871E-08 2 0.6985600E-08 3 0.1147063E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.6272278E-17 1 0.5043075E-07 2 0.1695539E-07 3 0.4448506E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.1120717E-07 1 0.1507799E-07 2 0.8704039E-07 3 0.9099756E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.4579864E-17 1 0.4136456E-06 2 0.5182468E-06 3 0.3617172E-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 0.1506885E-17 1 0.7030564E-06 2 0.4685711E-06 3 0.8615788E-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 0.3769606E-05 1 0.5385421E-05 2 0.6552014E-07 3 0.3436714E-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 0.4430354E-17 1 0.7030561E-06 2 0.4685713E-06 3 0.8615773E-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 2 0 0.6158832E-17 1 0.4136456E-06 2 0.5182464E-06 3 0.3617168E-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 0.1120745E-07 1 0.1507811E-07 2 0.8704042E-07 3 0.9099799E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.6130684E-17 1 0.5043086E-07 2 0.1695541E-07 3 0.4448517E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.9767491E-17 1 0.4158855E-08 2 0.6985586E-08 3 0.1147060E-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 6 0 0.1542298E-07 1 0.2441630E-07 2 0.1255541E-07 3 0.1953694E-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 7 0 0.3188256E-17 1 0.7293923E-09 2 0.1586150E-08 3 0.2311373E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9993876 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.081164 average diffraction energy (ev) = 0.013802 the reaction probability = 0.6124360D-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 0.1003418E+01 0.1714541E-01 0.8925113E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3520459E-01 0 17 1 0 0.1342483E+00 0 21 1 1 0.3520458E-01 0 7 3 -3 0.2221350E-01 0 10 3 -2 0.6462754E-01 0 14 3 -1 0.5415111E-01 0 18 3 0 0.3765172E+00 0 22 3 1 0.5415110E-01 0 25 3 2 0.6462755E-01 0 28 3 3 0.2221350E-01 0 3 5 -5 0.1271243E-05 0 5 5 -4 0.5147520E-04 0 8 5 -3 0.4380981E-03 0 11 5 -2 0.2005959E-02 0 15 5 -1 0.2122828E-01 0 19 5 0 0.9262200E-01 0 23 5 1 0.2122828E-01 0 26 5 2 0.2005959E-02 0 29 5 3 0.4380982E-03 0 31 5 4 0.5147548E-04 0 33 5 5 0.1271067E-05 0 1 7 -7 0.1286322E-07 0 2 7 -6 0.9736948E-07 0 4 7 -5 0.4793135E-07 0 6 7 -4 0.1284826E-06 0 9 7 -3 0.2008895E-06 0 12 7 -2 0.1087545E-05 0 16 7 -1 0.2539010E-04 0 20 7 0 0.1327153E-03 0 24 7 1 0.2539010E-04 0 27 7 2 0.1087547E-05 0 30 7 3 0.2008904E-06 0 32 7 4 0.1284833E-06 0 34 7 5 0.4793150E-07 0 35 7 6 0.9736974E-07 0 36 7 7 0.1286327E-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 0.3243551E-13 1 0.7975126E-02 2 0.1886935E-02 3 0.9814623E-02 4 0.1218622E-01 5 0.3184143E-02 6 0.1565637E-03 7 0.9764232E-06 8 0.7227526E-08 9 0.2236144E-10 v, j, mj = 0 1 0 0 0.5721131E-01 1 0.3985007E-01 2 0.3107222E-01 3 0.3975103E-02 4 0.1916019E-02 5 0.2187683E-03 6 0.4737219E-05 7 0.1085281E-06 8 0.3252799E-08 9 0.3578584E-10 v, j, mj = 0 1 1 0 0.3379054E-14 1 0.7975127E-02 2 0.1886937E-02 3 0.9814616E-02 4 0.1218621E-01 5 0.3184143E-02 6 0.1565637E-03 7 0.9764243E-06 8 0.7227519E-08 9 0.2236138E-10 v, j, mj = 0 3 -3 0 0.1115703E-05 1 0.1150241E-02 2 0.6645282E-02 3 0.1063626E-01 4 0.3517895E-02 5 0.2591165E-03 6 0.3568262E-05 7 0.1960107E-07 8 0.8708186E-09 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1376180E-11 1 0.2172275E-01 2 0.3339256E-01 3 0.8421107E-02 4 0.1043682E-02 5 0.4686003E-04 6 0.5565640E-06 7 0.1759029E-07 8 0.3012513E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1148594E-13 1 0.4790128E-01 2 0.4335404E-02 3 0.1007166E-02 4 0.7135176E-03 5 0.1861303E-03 6 0.7573535E-05 7 0.3596806E-07 8 0.5037537E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2950874E+00 1 0.2563967E-01 2 0.4503075E-01 3 0.9728406E-02 4 0.9418222E-03 5 0.8701336E-04 6 0.2064948E-05 7 0.6438514E-07 8 0.5033112E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.6222614E-13 1 0.4790127E-01 2 0.4335403E-02 3 0.1007165E-02 4 0.7135173E-03 5 0.1861303E-03 6 0.7573534E-05 7 0.3596802E-07 8 0.5037537E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1382132E-11 1 0.2172275E-01 2 0.3339256E-01 3 0.8421110E-02 4 0.1043683E-02 5 0.4686000E-04 6 0.5565621E-06 7 0.1759024E-07 8 0.3012525E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1116126E-05 1 0.1150240E-02 2 0.6645283E-02 3 0.1063626E-01 4 0.3517895E-02 5 0.2591166E-03 6 0.3568266E-05 7 0.1960101E-07 8 0.8708219E-09 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.4480649E-14 1 0.2306289E-06 2 0.4906288E-06 3 0.2679570E-06 4 0.1240232E-06 5 0.1239347E-06 6 0.3388236E-07 7 0.1876484E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1667417E-13 1 0.2048149E-04 2 0.2319652E-04 3 0.6534748E-05 4 0.1119947E-05 5 0.1256510E-06 6 0.1648812E-07 7 0.3572456E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.4082873E-07 1 0.4487738E-04 2 0.2231799E-03 3 0.1533202E-03 4 0.1639308E-04 5 0.2714699E-06 6 0.1477174E-07 7 0.4262930E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.2287722E-12 1 0.7841955E-04 2 0.1578174E-02 3 0.3321333E-03 4 0.1692766E-04 5 0.2895869E-06 6 0.1472590E-07 7 0.2844748E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.1300937E-13 1 0.2030565E-01 2 0.8208600E-03 3 0.9524774E-04 4 0.5817730E-05 5 0.6407077E-06 6 0.5376007E-07 7 0.3430491E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.7499635E-01 1 0.1462239E-01 2 0.2568827E-02 3 0.4099740E-03 4 0.2413751E-04 5 0.2977849E-06 6 0.2363292E-07 7 0.6392814E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.8986727E-14 1 0.2030566E-01 2 0.8208601E-03 3 0.9524761E-04 4 0.5817747E-05 5 0.6407071E-06 6 0.5375985E-07 7 0.3430475E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2274832E-12 1 0.7841936E-04 2 0.1578174E-02 3 0.3321334E-03 4 0.1692768E-04 5 0.2895860E-06 6 0.1472584E-07 7 0.2844725E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.4089804E-07 1 0.4487746E-04 2 0.2231799E-03 3 0.1533202E-03 4 0.1639308E-04 5 0.2714697E-06 6 0.1477172E-07 7 0.4262944E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1429013E-13 1 0.2048165E-04 2 0.2319664E-04 3 0.6534746E-05 4 0.1119942E-05 5 0.1256509E-06 6 0.1648817E-07 7 0.3572450E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.6979201E-14 1 0.2306157E-06 2 0.4905481E-06 3 0.2678771E-06 4 0.1240215E-06 5 0.1239348E-06 6 0.3388247E-07 7 0.1876491E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1721933E-17 1 0.2001643E-08 2 0.3167587E-08 3 0.5180989E-08 4 0.2513005E-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 -6 0 0.3901965E-07 1 0.2874884E-07 2 0.1523398E-07 3 0.6935645E-08 4 0.7431379E-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 -5 0 0.4711422E-17 1 0.9655401E-08 2 0.1997659E-07 3 0.1579489E-07 4 0.2504470E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.2810750E-16 1 0.5602758E-07 2 0.2346871E-07 3 0.4235120E-07 4 0.6635078E-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 0.2898194E-09 1 0.3768491E-07 2 0.3473979E-07 3 0.1157755E-06 4 0.1239944E-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 0.9459480E-16 1 0.5641477E-06 2 0.1868472E-06 3 0.3122688E-06 4 0.2428144E-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 0.1668661E-16 1 0.2080003E-04 2 0.4349696E-05 3 0.1640562E-06 4 0.7631533E-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 0.5728253E-04 1 0.7097206E-04 2 0.4433484E-05 3 0.1458011E-07 4 0.1266214E-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 0.1735866E-16 1 0.2080004E-04 2 0.4349697E-05 3 0.1640560E-06 4 0.7631541E-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 0.1308422E-16 1 0.5641487E-06 2 0.1868480E-06 3 0.3122687E-06 4 0.2428151E-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 0.2895876E-09 1 0.3768598E-07 2 0.3474001E-07 3 0.1157754E-06 4 0.1239944E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.6767971E-17 1 0.5602821E-07 2 0.2346890E-07 3 0.4235110E-07 4 0.6635098E-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 5 0 0.1393797E-16 1 0.9655416E-08 2 0.1997670E-07 3 0.1579490E-07 4 0.2504485E-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 6 0 0.3901970E-07 1 0.2874890E-07 2 0.1523410E-07 3 0.6935648E-08 4 0.7431394E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.7171902E-19 1 0.2001638E-08 2 0.3167607E-08 3 0.5181007E-08 4 0.2513020E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0034178 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.089251 average diffraction energy (ev) = 0.017145 the reaction probability = -0.3417838D-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 0.1000767E+01 0.1998711E-01 0.9505287E-01 1 0.3172376E-06 0.1377647E-01 0.1447186E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3973212E-01 0 17 1 0 0.1604858E+00 0 21 1 1 0.3973211E-01 0 7 3 -3 0.3671984E-01 0 10 3 -2 0.7930163E-01 0 14 3 -1 0.4015360E-01 0 18 3 0 0.2440371E+00 0 22 3 1 0.4015359E-01 0 25 3 2 0.7930163E-01 0 28 3 3 0.3671984E-01 0 3 5 -5 0.7126541E-05 0 5 5 -4 0.1903676E-03 0 8 5 -3 0.1177376E-02 0 11 5 -2 0.5616974E-02 0 15 5 -1 0.3600355E-01 0 19 5 0 0.1170202E+00 0 23 5 1 0.3600354E-01 0 26 5 2 0.5616974E-02 0 29 5 3 0.1177376E-02 0 31 5 4 0.1903682E-03 0 33 5 5 0.7126208E-05 0 1 7 -7 0.1229070E-07 0 2 7 -6 0.5437177E-07 0 4 7 -5 0.5498843E-07 0 6 7 -4 0.1694591E-06 0 9 7 -3 0.7331145E-06 0 12 7 -2 0.1463697E-04 0 16 7 -1 0.2607050E-03 0 20 7 0 0.8657000E-03 0 24 7 1 0.2607050E-03 0 27 7 2 0.1463698E-04 0 30 7 3 0.7331280E-06 0 32 7 4 0.1694528E-06 0 34 7 5 0.5498938E-07 0 35 7 6 0.5437237E-07 0 36 7 7 0.1229100E-07 1 13 1 -1 0.5360706E-07 1 17 1 0 0.2100236E-06 1 21 1 1 0.5360700E-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 0.9509780E-13 1 0.1264844E-01 2 0.2479545E-02 3 0.8240273E-02 4 0.1104575E-01 5 0.4790143E-02 6 0.5193958E-03 7 0.8544134E-05 8 0.2994060E-07 9 0.5254459E-09 v, j, mj = 0 1 0 0 0.4182521E-01 1 0.8732809E-01 2 0.2288795E-01 3 0.4741364E-02 4 0.3045033E-02 5 0.6343926E-03 6 0.2347453E-04 7 0.2639767E-06 8 0.6508966E-08 9 0.3126578E-08 v, j, mj = 0 1 1 0 0.1771258E-13 1 0.1264844E-01 2 0.2479548E-02 3 0.8240267E-02 4 0.1104575E-01 5 0.4790142E-02 6 0.5193957E-03 7 0.8544135E-05 8 0.2994056E-07 9 0.5254472E-09 v, j, mj = 0 3 -3 0 0.2897517E-05 1 0.2491042E-02 2 0.1029287E-01 3 0.1528401E-01 4 0.7472146E-02 5 0.1141188E-02 6 0.3545523E-04 7 0.2206133E-06 8 0.4027732E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.8612640E-11 1 0.3337483E-01 2 0.3686094E-01 3 0.8127189E-02 4 0.8586206E-03 5 0.7762979E-04 6 0.2370028E-05 7 0.3738716E-07 8 0.8956800E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1055562E-13 1 0.3664860E-01 2 0.2488037E-02 3 0.3840940E-03 4 0.3496334E-03 5 0.2549754E-03 6 0.2793351E-04 7 0.3228648E-06 8 0.7147414E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1856160E+00 1 0.1986454E-01 2 0.2807173E-01 3 0.8507307E-02 4 0.1672549E-02 5 0.2939384E-03 6 0.1089930E-04 7 0.1457837E-06 8 0.7485595E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.2394029E-12 1 0.3664859E-01 2 0.2488037E-02 3 0.3840915E-03 4 0.3496326E-03 5 0.2549752E-03 6 0.2793352E-04 7 0.3228651E-06 8 0.7147414E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.8626126E-11 1 0.3337483E-01 2 0.3686094E-01 3 0.8127195E-02 4 0.8586214E-03 5 0.7762974E-04 6 0.2370019E-05 7 0.3738705E-07 8 0.8956749E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2899261E-05 1 0.2491040E-02 2 0.1029288E-01 3 0.1528402E-01 4 0.7472145E-02 5 0.1141187E-02 6 0.3545526E-04 7 0.2206136E-06 8 0.4027736E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.4216075E-13 1 0.6213952E-06 2 0.4032044E-05 3 0.2022816E-05 4 0.2593257E-06 5 0.1223466E-06 6 0.6469051E-07 7 0.3923794E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1526527E-12 1 0.6674074E-04 2 0.9565080E-04 3 0.2358322E-04 4 0.3999331E-05 5 0.3529931E-06 6 0.2815952E-07 7 0.1236151E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2781310E-07 1 0.1665549E-03 2 0.5966700E-03 3 0.3490559E-03 4 0.6161310E-04 5 0.3421156E-05 6 0.2710992E-07 7 0.5513023E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1836496E-11 1 0.3622737E-03 2 0.4709229E-02 3 0.5108541E-03 4 0.3379152E-04 5 0.7959730E-06 6 0.2345808E-07 7 0.6441336E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.5292559E-13 1 0.3495216E-01 2 0.8513926E-03 3 0.1900828E-03 4 0.9529455E-05 5 0.2486653E-06 6 0.1192616E-06 7 0.1188171E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1042046E+00 1 0.6529100E-02 2 0.6040262E-02 3 0.2050494E-03 4 0.3885547E-04 5 0.2282089E-05 6 0.8187334E-07 7 0.1372156E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3173207E-13 1 0.3495216E-01 2 0.8513927E-03 3 0.1900825E-03 4 0.9529477E-05 5 0.2486632E-06 6 0.1192616E-06 7 0.1188176E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1852868E-11 1 0.3622731E-03 2 0.4709229E-02 3 0.5108544E-03 4 0.3379156E-04 5 0.7959752E-06 6 0.2345781E-07 7 0.6441311E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2784092E-07 1 0.1665550E-03 2 0.5966700E-03 3 0.3490562E-03 4 0.6161309E-04 5 0.3421148E-05 6 0.2711009E-07 7 0.5513005E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1303647E-12 1 0.6674116E-04 2 0.9565100E-04 3 0.2358321E-04 4 0.3999323E-05 5 0.3529931E-06 6 0.2815936E-07 7 0.1236144E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.4638450E-13 1 0.6213979E-06 2 0.4031935E-05 3 0.2022635E-05 4 0.2592727E-06 5 0.1223523E-06 6 0.6469071E-07 7 0.3923809E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.3341104E-16 1 0.2978012E-08 2 0.1982009E-08 3 0.2143229E-08 4 0.2587255E-08 5 0.2600197E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1551234E-08 1 0.5825593E-08 2 0.2182642E-07 3 0.9172960E-08 4 0.1029416E-07 5 0.5701399E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.1525683E-15 1 0.1095481E-07 2 0.5581824E-08 3 0.7474989E-08 4 0.2300214E-07 5 0.7974660E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.2000843E-15 1 0.5397518E-07 2 0.1880076E-07 3 0.4798921E-07 4 0.4204698E-07 5 0.6647019E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.8530395E-08 1 0.1653799E-06 2 0.1927281E-06 3 0.3123522E-06 4 0.5075461E-07 5 0.3369299E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.2545029E-14 1 0.8164832E-05 2 0.5852179E-05 3 0.5495961E-06 4 0.6123454E-07 5 0.9128003E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.5329555E-15 1 0.2233061E-03 2 0.3642943E-04 3 0.8876309E-06 4 0.6465081E-07 5 0.1725801E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.3792521E-03 1 0.4490722E-03 2 0.3699135E-04 3 0.3583524E-06 4 0.8469745E-08 5 0.1753719E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.7023440E-16 1 0.2233061E-03 2 0.3642942E-04 3 0.8876285E-06 4 0.6465047E-07 5 0.1725814E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.2302587E-14 1 0.8164841E-05 2 0.5852182E-05 3 0.5495971E-06 4 0.6123435E-07 5 0.9127984E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.8535267E-08 1 0.1653872E-06 2 0.1927286E-06 3 0.3123528E-06 4 0.5075484E-07 5 0.3369304E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.1049395E-15 1 0.5397029E-07 2 0.1880039E-07 3 0.4798825E-07 4 0.4204691E-07 5 0.6646982E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.1851798E-15 1 0.1095511E-07 2 0.5581962E-08 3 0.7475378E-08 4 0.2300227E-07 5 0.7974666E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.1551265E-08 1 0.5825624E-08 2 0.2182696E-07 3 0.9172905E-08 4 0.1029423E-07 5 0.5701394E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.4346984E-16 1 0.2978129E-08 2 0.1982086E-08 3 0.2143311E-08 4 0.2587290E-08 5 0.2600180E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 -1 0 0.9338433E-17 1 0.2878036E-07 2 0.2478525E-07 3 0.4145499E-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 0.6513891E-07 1 0.6825244E-07 2 0.7660209E-07 3 0.3011737E-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 0.2576713E-17 1 0.2878032E-07 2 0.2478522E-07 3 0.4145531E-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 = 1.0007670 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.095053 average diffraction energy (ev) = 0.019987 the reaction probability = -0.7670058D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 90207.2814 (a) ... Propagating the wavefunction 88300.6288 (b) Setup time 1713.0892 Saving the wave function for rerun 39.4279 Calculating averages 4.4093 Calculating and saving BK-coeffs 9.5846 Asymptotic analysis 3.1658 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 90070.3055 (a) ... FFTs along X and Y 4211.6034 Kinetic energy operation along Z 22920.8654 Kinetic energy operation along r 19804.3608 Potential energy multiplication 11063.4355 Legengre transforms 24681.6843 Shifting the wavefunction 1880.7145 Kinetic energy multiplications (xy) 405.1991 Absorbing the wavefunction 483.7947 Projection formalism 15.4137 Operations on specular grid 0.1491 ----------------------------------------------------- Sum 85467.2206 (b) ... Potential initialisation time 0.0000 Potential setup time 1692.2695 FFTs along X 2169.2399 FFTs along Y 2042.3634 Time spent on FGH for asympwf 0.4349 Ending date and time: Fri Jul 19 16:15:39 CEST 2019