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 151211.683 *** * 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: v0j2mj2-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 26 * Maximum Mj value in grid representation.: 26 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 2 * Initial rotational quantum number Mj: 2 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 2 * Mj in: 2 * Maximum J value in grid rep.: 26 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 27 ... * Setting up the angular grid module with JMax = 26 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 14 * JMax in basis set : 26 * JMin in basis set : 0 * Delta J in basis set : 2 * Grid has been set up for JIn = 2 , MjIn = 2 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.33855438E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 144 iz = 148 iz = 152 iz = 156 iz = 160 iz = 145 iz = 149 iz = 143 iz = 153 iz = 157 iz = 161 iz = 146 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_26_26. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.22043334E+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 -0.043284 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.028812 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 0.000000 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.042892 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.099483 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.169286 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.251716 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.346109 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.451739 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.567830 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.693578 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.828161 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.970756 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.120546 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.276731 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.438537 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.605220 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.776069 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.950411 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.127608 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.307065 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.488221 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.670556 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.853584 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 3.036854 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.219946 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.402469 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.466146 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.479883 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.507232 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.547950 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.601677 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.667953 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.746226 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.835867 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.936186 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.046447 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.165882 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.293707 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.429131 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.571370 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.719658 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.873251 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 2.031437 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.193535 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.358904 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.526936 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.697057 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.868724 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 3.041424 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.214673 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.388014 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.561024 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.733317 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.843277 potential energy = -5.017899 rotational energy = 0.043086 vibrational energy = 0.131536 rovibrational energy = 0.174623 expectation value r = 1.465764 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 378 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 45 * initial rotational state in basis, ichn = 210 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 12195 * Index of initial rot-dif channel in basis, inchna = 7860 ******************************************************************************** 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 1.46576411 0.10000000E+01 0.50000000E+02 0.99999992 17.27377086 1.46577147 0.99999992E+00 0.10000000E+03 0.99999984 17.14754172 1.46577839 0.99999983E+00 0.15000000E+03 0.99999977 17.02131258 1.46577932 0.99999960E+00 0.20000000E+03 0.99999969 16.89508344 1.46577890 0.99999827E+00 0.25000000E+03 0.99999961 16.76885430 1.46577680 0.99998950E+00 0.30000000E+03 0.99999953 16.64262516 1.46576971 0.99993889E+00 0.35000000E+03 0.99999945 16.51639602 1.46576450 0.99969676E+00 0.40000000E+03 0.99999938 16.39016687 1.46577319 0.99874735E+00 0.45000000E+03 0.99999930 16.26393773 1.46577976 0.99569613E+00 0.50000000E+03 0.99999922 16.13770858 1.46577936 0.98760655E+00 0.55000000E+03 0.99999914 16.01147941 1.46577819 0.96972186E+00 0.60000000E+03 0.99999906 15.88525016 1.46577521 0.93629542E+00 0.65000000E+03 0.99999899 15.75902072 1.46576837 0.88265917E+00 0.70000000E+03 0.99999891 15.63279086 1.46576535 0.80756194E+00 0.75000000E+03 0.99999883 15.50656013 1.46577490 0.71431789E+00 0.80000000E+03 0.99999875 15.38032789 1.46578113 0.61002940E+00 0.85000000E+03 0.99999867 15.25409318 1.46577891 0.50340930E+00 0.90000000E+03 0.99999860 15.12785481 1.46577724 0.40241888E+00 0.95000000E+03 0.99999852 15.00161134 1.46577365 0.31270890E+00 0.10000000E+04 0.99999844 14.87536121 1.46576741 0.23716145E+00 0.10500000E+04 0.99999836 14.74910281 1.46576658 0.17627108E+00 0.11000000E+04 0.99999828 14.62283452 1.46577673 0.12890984E+00 0.11500000E+04 0.99999821 14.49655481 1.46578214 0.93104625E-01 0.12000000E+04 0.99999813 14.37026220 1.46577811 0.66633272E-01 0.12500000E+04 0.99999805 14.24395528 1.46577649 0.47394636E-01 0.13000000E+04 0.99999797 14.11763269 1.46577256 0.33589090E-01 0.13500000E+04 0.99999789 13.99129305 1.46576777 0.23771087E-01 0.14000000E+04 0.99999782 13.86493490 1.46576993 0.16829976E-01 0.14500000E+04 0.99999774 13.73855667 1.46578178 0.11939049E-01 0.15000000E+04 0.99999766 13.61215661 1.46578809 0.84968464E-02 0.15500000E+04 0.99999758 13.48573275 1.46578581 0.60728780E-02 0.16000000E+04 0.99999750 13.35928284 1.46578863 0.43625274E-02 0.16500000E+04 0.99999743 13.23280430 1.46579062 0.31518858E-02 0.17000000E+04 0.99999735 13.10629424 1.46579497 0.22914400E-02 0.17500000E+04 0.99999727 12.97974941 1.46580849 0.16769290E-02 0.18000000E+04 0.99999719 12.85316620 1.46583165 0.12356784E-02 0.18500000E+04 0.99999711 12.72654065 1.46584959 0.91697836E-03 0.19000000E+04 0.99999704 12.59986853 1.46586100 0.68536549E-03 0.19500000E+04 0.99999696 12.47314529 1.46588002 0.51595907E-03 0.20000000E+04 0.99999688 12.34636617 1.46590004 0.39123393E-03 0.20500000E+04 0.99999680 12.21952619 1.46592393 0.29879075E-03 0.21000000E+04 0.99999672 12.09262021 1.46595805 0.22981219E-03 0.21500000E+04 0.99999665 11.96564292 1.46599989 0.17799547E-03 0.22000000E+04 0.99999657 11.83858894 1.46603481 0.13881006E-03 0.22500000E+04 0.99999649 11.71145273 1.46606377 0.10898033E-03 0.23000000E+04 0.99999641 11.58422867 1.46610059 0.86124692E-04 0.23500000E+04 0.99999634 11.45691106 1.46613835 0.68500087E-04 0.24000000E+04 0.99999626 11.32949411 1.46617895 0.54823677E-04 0.24500000E+04 0.99999618 11.20197195 1.46622946 0.44145478E-04 0.25000000E+04 0.99999610 11.07433864 1.46628373 0.35757798E-04 0.25500000E+04 0.99999602 10.94658822 1.46632928 0.29130352E-04 0.26000000E+04 0.99999595 10.81871473 1.46636925 0.23863502E-04 0.26500000E+04 0.99999587 10.69071225 1.46641684 0.19654119E-04 0.27000000E+04 0.99999579 10.56257499 1.46646549 0.16271899E-04 0.27500000E+04 0.99999571 10.43429735 1.46651615 0.13539698E-04 0.28000000E+04 0.99999563 10.30587402 1.46657667 0.11321244E-04 0.28500000E+04 0.99999556 10.17730017 1.46663757 0.95109739E-05 0.29000000E+04 0.99999548 10.04857153 1.46668966 0.80266760E-05 0.29500000E+04 0.99999540 9.91968462 1.46673718 0.68037727E-05 0.30000000E+04 0.99999532 9.79063697 1.46679359 0.57920797E-05 0.30500000E+04 0.99999525 9.66142732 1.46685225 0.49513081E-05 0.31000000E+04 0.99999517 9.53205597 1.46691327 0.42496106E-05 0.31500000E+04 0.99999509 9.40252503 1.46698546 0.36615553E-05 0.32000000E+04 0.99999501 9.27283881 1.46705747 0.31667592E-05 0.32500000E+04 0.99999493 9.14300420 1.46712349 0.27488168E-05 0.33000000E+04 0.99999485 9.01303105 1.46718989 0.23944532E-05 0.33500000E+04 0.99999478 8.88293265 1.46727118 0.20928700E-05 0.34000000E+04 0.99999470 8.75272619 1.46736117 0.18352550E-05 0.34500000E+04 0.99999462 8.62243325 1.46746163 0.16144135E-05 0.35000000E+04 0.99999454 8.49208026 1.46758330 0.14244678E-05 0.35500000E+04 0.99999446 8.36169907 1.46771619 0.12603595E-05 0.36000000E+04 0.99999438 8.23132740 1.46785959 0.11185637E-05 0.36500000E+04 0.99999430 8.10100937 1.46802573 0.99547560E-06 0.37000000E+04 0.99999422 7.97079593 1.46823166 0.88827844E-06 0.37500000E+04 0.99999414 7.84074531 1.46847579 0.79462906E-06 0.38000000E+04 0.99999405 7.71092341 1.46876480 0.71259284E-06 0.38500000E+04 0.99999397 7.58140412 1.46911412 0.64056280E-06 0.39000000E+04 0.99999388 7.45226958 1.46952044 0.57718005E-06 0.39500000E+04 0.99999379 7.32361036 1.46998987 0.52107395E-06 0.40000000E+04 0.99999370 7.19552561 1.47054324 0.47165992E-06 0.40500000E+04 0.99999359 7.06812300 1.47120059 0.42786640E-06 0.41000000E+04 0.99999347 6.94151867 1.47196662 0.38895090E-06 0.41500000E+04 0.99999333 6.81583702 1.47284972 0.35426650E-06 0.42000000E+04 0.99999316 6.69121042 1.47386691 0.32326011E-06 0.42500000E+04 0.99999293 6.56777883 1.47501542 0.29548299E-06 0.43000000E+04 0.99999262 6.44568933 1.47629715 0.27058600E-06 0.43500000E+04 0.99999220 6.32509555 1.47772726 0.24808940E-06 0.44000000E+04 0.99999163 6.20615711 1.47931035 0.22811510E-06 0.44500000E+04 0.99999083 6.08903889 1.48103557 0.21017187E-06 0.45000000E+04 0.99998974 5.97391036 1.48288793 0.19397273E-06 0.45500000E+04 0.99998825 5.86094483 1.48485804 0.17927105E-06 0.46000000E+04 0.99998627 5.75031870 1.48691588 0.16588496E-06 0.46500000E+04 0.99998367 5.64221059 1.48903404 0.15368763E-06 0.47000000E+04 0.99998029 5.53680045 1.49119871 0.14257785E-06 0.47500000E+04 0.99997599 5.43426853 1.49338761 0.13245879E-06 0.48000000E+04 0.99997061 5.33479422 1.49557190 0.12323822E-06 0.48500000E+04 0.99996400 5.23855480 1.49772470 0.11483690E-06 0.49000000E+04 0.99995602 5.14572403 1.49983143 0.10718648E-06 0.49500000E+04 0.99994654 5.05647077 1.50186959 0.10001172E-06 0.50000000E+04 0.99993547 4.97095754 1.50382327 0.93649450E-07 0.50500000E+04 0.99992278 4.88933918 1.50569000 0.87807760E-07 0.51000000E+04 0.99990847 4.81176168 1.50745862 0.82408992E-07 0.51500000E+04 0.99989257 4.73836133 1.50910635 0.77396407E-07 0.52000000E+04 0.99987522 4.66926428 1.51060521 0.72736070E-07 0.52500000E+04 0.99985656 4.60458638 1.51192895 0.68407762E-07 0.53000000E+04 0.99983681 4.54443335 1.51304453 0.64393488E-07 0.53500000E+04 0.99981622 4.48890101 1.51392520 0.60673018E-07 0.54000000E+04 0.99979506 4.43807544 1.51456493 0.57225478E-07 0.54500000E+04 0.99977364 4.39203282 1.51496947 0.54031639E-07 0.55000000E+04 0.99975223 4.35083896 1.51515746 0.51076795E-07 0.55500000E+04 0.99973112 4.31454854 1.51516231 0.48157745E-07 0.56000000E+04 0.99971058 4.28320424 1.51502134 0.45630400E-07 0.56500000E+04 0.99969083 4.25683623 1.51475585 0.43286406E-07 0.57000000E+04 0.99967205 4.23546212 1.51436482 0.41099807E-07 0.57500000E+04 0.99965439 4.21908768 1.51383283 0.39057103E-07 0.58000000E+04 0.99963792 4.20770792 1.51313206 0.37133920E-07 0.58500000E+04 0.99962271 4.20130828 1.51224054 0.35316498E-07 0.59000000E+04 0.99960875 4.19986547 1.51116511 0.33647323E-07 0.59500000E+04 0.99959600 4.20334759 1.50994836 0.32076232E-07 0.60000000E+04 0.99958442 4.21171365 1.50865478 0.30538981E-07 0.60500000E+04 0.99957390 4.22491289 1.50734441 0.29134565E-07 0.61000000E+04 0.99956437 4.24288433 1.50604893 0.27828654E-07 0.61500000E+04 0.99955573 4.26555698 1.50475390 0.26508075E-07 0.62000000E+04 0.99954789 4.29285091 1.50341280 0.25210203E-07 0.62500000E+04 0.99954075 4.32467857 1.50198354 0.24225349E-07 0.63000000E+04 0.99953425 4.36094608 1.50046067 0.22971211E-07 0.63500000E+04 0.99952830 4.40155394 1.49888510 0.21861742E-07 0.64000000E+04 0.99952285 4.44639722 1.49732579 0.21379354E-07 0.64500000E+04 0.99951783 4.49536549 1.49584378 0.20447278E-07 0.65000000E+04 0.99951320 4.54834295 1.49445498 0.18908776E-07 0.65500000E+04 0.99950890 4.60520900 1.49312375 0.18875700E-07 0.66000000E+04 0.99950490 4.66583926 1.49179266 0.19580033E-07 0.66500000E+04 0.99950115 4.73010677 1.49042572 0.17878613E-07 0.67000000E+04 0.99949763 4.79788295 1.48903603 0.16952441E-07 0.67500000E+04 0.99949430 4.86903818 1.48767888 0.21685693E-07 0.68000000E+04 0.99949115 4.94344197 1.48641488 0.26160773E-07 0.68500000E+04 0.99948816 5.02096320 1.48526733 0.25799563E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.69000000E+04 0.99948533 5.10147037 1.48420747 0.34329689E-07 0.69500000E+04 0.99948263 5.18483210 1.48317846 0.61290351E-07 0.70000000E+04 0.99948008 5.27091783 1.48213821 0.91005525E-07 0.70500000E+04 0.99947765 5.35959834 1.48109107 0.12223677E-06 0.71000000E+04 0.99947536 5.45074619 1.48008445 0.19581630E-06 0.71500000E+04 0.99947318 5.54423595 1.47917208 0.33939034E-06 0.72000000E+04 0.99947112 5.63994437 1.47837165 0.53349829E-06 0.72500000E+04 0.99946916 5.73775055 1.47765098 0.79362429E-06 0.73000000E+04 0.99946729 5.83753625 1.47695334 0.12303992E-05 0.73500000E+04 0.99946549 5.93918612 1.47624046 0.19541311E-05 0.74000000E+04 0.99946373 6.04258799 1.47552114 0.29923486E-05 0.74500000E+04 0.99946198 6.14763303 1.47484330 0.44185642E-05 0.75000000E+04 0.99946019 6.25421585 1.47425474 0.65053338E-05 0.75500000E+04 0.99945833 6.36223454 1.47376358 0.96116192E-05 0.76000000E+04 0.99945631 6.47159080 1.47333061 0.13975420E-04 0.76500000E+04 0.99945406 6.58218994 1.47289927 0.19817302E-04 0.77000000E+04 0.99945145 6.69394096 1.47243875 0.27662830E-04 0.77500000E+04 0.99944836 6.80675651 1.47196714 0.38355134E-04 0.78000000E+04 0.99944460 6.92055283 1.47153597 0.52674637E-04 0.78500000E+04 0.99943995 7.03524967 1.47118737 0.71156619E-04 0.79000000E+04 0.99943411 7.15077010 1.47091888 0.94456891E-04 0.79500000E+04 0.99942672 7.26704045 1.47068421 0.12373309E-03 0.80000000E+04 0.99941734 7.38399013 1.47042885 0.16036987E-03 0.80500000E+04 0.99940538 7.50155145 1.47013192 0.20530565E-03 0.81000000E+04 0.99939016 7.61965942 1.46982199 0.25884675E-03 0.81500000E+04 0.99937082 7.73825149 1.46955347 0.32118016E-03 0.82000000E+04 0.99934635 7.85726730 1.46936154 0.39273717E-03 0.82500000E+04 0.99931553 7.97664845 1.46923275 0.47369353E-03 0.83000000E+04 0.99927689 8.09633823 1.46911520 0.56307797E-03 0.83500000E+04 0.99922874 8.21628137 1.46895901 0.65857628E-03 0.84000000E+04 0.99916904 8.33642369 1.46875498 0.75724472E-03 0.84500000E+04 0.99909546 8.45671184 1.46854158 0.85618447E-03 0.85000000E+04 0.99900525 8.57709287 1.46837366 0.95237686E-03 0.85500000E+04 0.99889525 8.69751392 1.46827724 0.10421092E-02 0.86000000E+04 0.99876179 8.81792186 1.46822784 0.11210427E-02 0.86500000E+04 0.99860069 8.93826294 1.46817006 0.11852068E-02 0.87000000E+04 0.99840717 9.05848256 1.46806131 0.12320784E-02 0.87500000E+04 0.99817582 9.17852498 1.46790507 0.12608029E-02 0.88000000E+04 0.99790056 9.29833315 1.46774815 0.12716703E-02 0.88500000E+04 0.99757461 9.41784863 1.46764298 0.12657018E-02 0.89000000E+04 0.99719046 9.53701151 1.46760449 0.12448639E-02 0.89500000E+04 0.99673987 9.65576043 1.46759775 0.12125679E-02 0.90000000E+04 0.99621384 9.77403270 1.46756622 0.11737503E-02 0.90500000E+04 0.99560261 9.89176429 1.46747666 0.11342959E-02 0.91000000E+04 0.99489565 10.00888993 1.46734508 0.11002488E-02 0.91500000E+04 0.99408161 10.12534308 1.46722411 0.10773792E-02 0.92000000E+04 0.99314836 10.24105594 1.46716071 0.10712310E-02 0.92500000E+04 0.99208288 10.35595932 1.46715760 0.10873886E-02 0.93000000E+04 0.99087132 10.46998265 1.46717103 0.11316046E-02 0.93500000E+04 0.98949894 10.58305396 1.46714653 0.12096490E-02 0.94000000E+04 0.98795014 10.69510000 1.46706247 0.13270080E-02 0.94500000E+04 0.98620851 10.80604651 1.46694695 0.14886636E-02 0.95000000E+04 0.98425694 10.91581875 1.46685563 0.16991349E-02 0.95500000E+04 0.98207778 11.02434228 1.46682668 0.19628180E-02 0.96000000E+04 0.97965309 11.13154409 1.46684887 0.22844403E-02 0.96500000E+04 0.97696497 11.23735403 1.46687025 0.26693310E-02 0.97000000E+04 0.97399591 11.34170650 1.46684041 0.31233308E-02 0.97500000E+04 0.97072924 11.44454221 1.46675109 0.36523903E-02 0.98000000E+04 0.96714954 11.54581008 1.46664323 0.42619750E-02 0.98500000E+04 0.96324308 11.64546873 1.46657541 0.49563726E-02 0.99000000E+04 0.95899807 11.74348770 1.46657699 0.57380051E-02 0.99500000E+04 0.95440492 11.83984812 1.46662314 0.66068927E-02 0.10000000E+05 0.94945630 11.93454266 1.46665375 0.75603869E-02 0.10050000E+05 0.94414706 12.02757497 1.46662108 0.85932451E-02 0.10100000E+05 0.93847411 12.11895865 1.46652711 0.96980275E-02 0.10150000E+05 0.93243623 12.20871585 1.46642204 0.10865824E-01 0.10200000E+05 0.92603385 12.29687597 1.46636598 0.12087286E-01 0.10250000E+05 0.91926892 12.38347439 1.46638204 0.13353775E-01 0.10300000E+05 0.91214485 12.46855161 1.46643785 0.14658322E-01 0.10350000E+05 0.90466653 12.55215272 1.46647164 0.15996121E-01 0.10400000E+05 0.89684036 12.63432719 1.46644136 0.17364364E-01 0.10450000E+05 0.88867432 12.71512880 1.46635627 0.18761381E-01 0.10500000E+05 0.88017798 12.79461546 1.46626810 0.20185209E-01 0.10550000E+05 0.87136240 12.87284887 1.46622988 0.21632021E-01 0.10600000E+05 0.86223995 12.94989378 1.46625373 0.23095010E-01 0.10650000E+05 0.85282406 13.02581702 1.46630151 0.24564140E-01 0.10700000E+05 0.84312884 13.10068619 1.46631719 0.26026666E-01 0.10750000E+05 0.83316884 13.17456835 1.46627349 0.27468268E-01 0.10800000E+05 0.82295869 13.24752892 1.46619349 0.28874489E-01 0.10850000E+05 0.81251301 13.31963079 1.46613148 0.30231976E-01 0.10900000E+05 0.80184626 13.39093392 1.46612881 0.31529100E-01 0.10950000E+05 0.79097282 13.46149534 1.46617862 0.32755897E-01 0.11000000E+05 0.77990700 13.53136944 1.46622889 0.33903632E-01 0.11050000E+05 0.76866314 13.60060836 1.46622417 0.34964260E-01 0.11100000E+05 0.75725558 13.66926236 1.46615185 0.35929953E-01 0.11150000E+05 0.74569867 13.73737987 1.46605402 0.36793064E-01 0.11200000E+05 0.73400659 13.80500732 1.46599652 0.37546588E-01 0.11250000E+05 0.72219319 13.87218853 1.46601881 0.38184713E-01 0.11300000E+05 0.71027184 13.93896398 1.46610113 0.38703041E-01 0.11350000E+05 0.69825520 14.00536993 1.46617610 0.39098422E-01 0.11400000E+05 0.68615519 14.07143768 1.46617912 0.39368450E-01 0.11450000E+05 0.67398288 14.13719304 1.46609781 0.39510741E-01 0.11500000E+05 0.66174860 14.20265613 1.46598145 0.39522472E-01 0.11550000E+05 0.64946196 14.26784158 1.46590537 0.39400878E-01 0.11600000E+05 0.63713199 14.33275902 1.46591733 0.39144627E-01 0.11650000E+05 0.62476727 14.39741375 1.46600264 0.38755178E-01 0.11700000E+05 0.61237601 14.46180758 1.46609467 0.38237384E-01 0.11750000E+05 0.59996614 14.52593962 1.46612461 0.37599139E-01 0.11800000E+05 0.58754534 14.58980689 1.46607064 0.36850129E-01 0.11850000E+05 0.57512114 14.65340485 1.46596939 0.36000057E-01 0.11900000E+05 0.56270087 14.71672755 1.46588675 0.35057262E-01 0.11950000E+05 0.55029169 14.77976773 1.46587151 0.34028535E-01 0.12000000E+05 0.53790063 14.84251651 1.46592279 0.32920007E-01 0.12050000E+05 0.52553454 14.90496298 1.46599475 0.31738470E-01 0.12100000E+05 0.51320012 14.96709368 1.46603456 0.30492632E-01 0.12150000E+05 0.50090389 15.02889196 1.46601963 0.29193860E-01 0.12200000E+05 0.48865224 15.09033743 1.46596646 0.27855874E-01 0.12250000E+05 0.47645146 15.15140562 1.46591260 0.26493323E-01 0.12300000E+05 0.46430775 15.21206780 1.46588854 0.25120032E-01 0.12350000E+05 0.45222733 15.27229125 1.46589790 0.23747813E-01 0.12400000E+05 0.44021651 15.33203967 1.46592075 0.22386234E-01 0.12450000E+05 0.42828176 15.39127403 1.46593625 0.21043319E-01 0.12500000E+05 0.41642976 15.44995331 1.46593883 0.19726784E-01 0.12550000E+05 0.40466749 15.50803533 1.46593527 0.18445101E-01 0.12600000E+05 0.39300222 15.56547734 1.46593307 0.17207649E-01 0.12650000E+05 0.38144147 15.62223625 1.46593178 0.16023821E-01 0.12700000E+05 0.36999302 15.67826866 1.46592239 0.14901731E-01 0.12750000E+05 0.35866480 15.73353052 1.46589842 0.13847265E-01 0.12800000E+05 0.34746485 15.78797668 1.46586955 0.12863891E-01 0.12850000E+05 0.33640126 15.84156037 1.46585759 0.11953236E-01 0.12900000E+05 0.32548208 15.89423281 1.46587678 0.11116018E-01 0.12950000E+05 0.31471534 15.94594297 1.46591979 0.10352821E-01 0.13000000E+05 0.30410895 15.99663756 1.46595944 0.96642496E-02 0.13050000E+05 0.29367069 16.04626124 1.46596405 0.90504752E-02 0.13100000E+05 0.28340819 16.09475706 1.46592151 0.85105885E-02 0.13150000E+05 0.27332886 16.14206689 1.46585476 0.80422100E-02 0.13200000E+05 0.26343986 16.18813198 1.46580784 0.76415949E-02 0.13250000E+05 0.25374804 16.23289342 1.46581361 0.73041397E-02 0.13300000E+05 0.24425991 16.27629243 1.46587182 0.70249988E-02 0.13350000E+05 0.23498154 16.31827067 1.46594758 0.67995116E-02 0.13400000E+05 0.22591857 16.35877031 1.46598993 0.66232246E-02 0.13450000E+05 0.21707614 16.39773417 1.46596638 0.64916147E-02 0.13500000E+05 0.20845883 16.43510592 1.46588918 0.63997979E-02 0.13550000E+05 0.20007069 16.47083043 1.46580663 0.63424679E-02 0.13600000E+05 0.19191516 16.50485428 1.46577029 0.63141343E-02 0.13650000E+05 0.18399511 16.53712665 1.46580559 0.63094956E-02 0.13700000E+05 0.17631283 16.56760029 1.46589447 0.63237444E-02 0.13750000E+05 0.16887001 16.59623274 1.46598092 0.63526564E-02 0.13800000E+05 0.16166779 16.62298762 1.46600676 0.63924496E-02 0.13850000E+05 0.15470677 16.64783583 1.46595271 0.64395822E-02 0.13900000E+05 0.14798696 16.67075683 1.46584953 0.64906539E-02 0.13950000E+05 0.14150785 16.69173974 1.46575957 0.65424859E-02 0.14000000E+05 0.13526840 16.71078452 1.46574357 0.65923065E-02 0.14050000E+05 0.12926703 16.72790312 1.46581905 0.66378883E-02 0.14100000E+05 0.12350169 16.74312072 1.46594015 0.66775676E-02 0.14150000E+05 0.11796982 16.75647707 1.46602592 0.67101214E-02 0.14200000E+05 0.11266843 16.76802782 1.46601599 0.67345976E-02 0.14250000E+05 0.10759410 16.77784579 1.46591022 0.67502110E-02 0.14300000E+05 0.10274300 16.78602209 1.46577409 0.67563415E-02 0.14350000E+05 0.09811094 16.79266684 1.46570304 0.67526144E-02 0.14400000E+05 0.09369335 16.79790965 1.46575275 0.67389592E-02 0.14450000E+05 0.08948535 16.80189955 1.46589179 0.67155857E-02 0.14500000E+05 0.08548173 16.80480462 1.46602279 0.66828855E-02 0.14550000E+05 0.08167701 16.80681126 1.46605133 0.66413067E-02 0.14600000E+05 0.07806544 16.80812300 1.46595168 0.65912898E-02 0.14650000E+05 0.07464106 16.80895895 1.46579171 0.65332684E-02 0.14700000E+05 0.07139769 16.80955179 1.46569039 0.64677140E-02 0.14750000E+05 0.06832901 16.81014520 1.46572365 0.63951802E-02 0.14800000E+05 0.06542852 16.81099080 1.46586388 0.63162925E-02 0.14850000E+05 0.06268966 16.81234456 1.46600527 0.62316972E-02 0.14900000E+05 0.06010573 16.81446280 1.46604288 0.61419955E-02 0.14950000E+05 0.05767001 16.81759786 1.46594825 0.60477143E-02 0.15000000E+05 0.05537572 16.82199363 1.46579505 0.59493226E-02 0.15050000E+05 0.05321610 16.82788099 1.46570394 0.58472603E-02 0.15100000E+05 0.05118439 16.83547342 1.46574001 0.57419680E-02 0.15150000E+05 0.04927389 16.84496274 1.46586454 0.56338893E-02 0.15200000E+05 0.04747796 16.85651531 1.46597682 0.55234533E-02 0.15250000E+05 0.04579007 16.87026875 1.46599268 0.54110569E-02 0.15300000E+05 0.04420379 16.88632922 1.46590463 0.52970561E-02 0.15350000E+05 0.04271282 16.90476961 1.46578808 0.51817799E-02 0.15400000E+05 0.04131105 16.92562845 1.46573798 0.50655425E-02 0.15450000E+05 0.03999250 16.94890985 1.46578407 0.49486519E-02 0.15500000E+05 0.03875140 16.97458418 1.46587525 0.48314101E-02 0.15550000E+05 0.03758221 17.00258972 1.46593528 0.47141008E-02 0.15600000E+05 0.03647958 17.03283504 1.46592146 0.45969824E-02 0.15650000E+05 0.03543840 17.06520200 1.46585137 0.44802857E-02 0.15700000E+05 0.03445381 17.09954931 1.46578708 0.43642241E-02 0.15750000E+05 0.03352119 17.13571644 1.46578065 0.42490028E-02 0.15800000E+05 0.03263620 17.17352768 1.46582569 0.41348203E-02 0.15850000E+05 0.03179474 17.21279634 1.46587374 0.40218648E-02 0.15900000E+05 0.03099297 17.25332882 1.46588563 0.39103034E-02 0.15950000E+05 0.03022734 17.29492841 1.46585708 0.38002805E-02 0.16000000E+05 0.02949455 17.33739891 1.46581550 0.36919251E-02 0.16050000E+05 0.02879154 17.38054776 1.46579759 0.35853544E-02 0.16100000E+05 0.02811552 17.42418878 1.46581633 0.34806689E-02 0.16150000E+05 0.02746396 17.46814448 1.46584670 0.33779444E-02 0.16200000E+05 0.02683453 17.51224787 1.46585690 0.32772394E-02 0.16250000E+05 0.02622515 17.55634376 1.46584122 0.31786100E-02 0.16300000E+05 0.02563396 17.60028974 1.46581552 0.30821104E-02 0.16350000E+05 0.02505928 17.64395672 1.46580149 0.29877777E-02 0.16400000E+05 0.02449963 17.68722910 1.46581172 0.28956227E-02 0.16450000E+05 0.02395373 17.73000474 1.46583648 0.28056448E-02 0.16500000E+05 0.02342041 17.77219458 1.46584849 0.27178529E-02 0.16550000E+05 0.02289871 17.81372212 1.46583515 0.26322618E-02 0.16600000E+05 0.02238776 17.85452271 1.46581118 0.25488705E-02 0.16650000E+05 0.02188682 17.89454282 1.46579617 0.24676503E-02 0.16700000E+05 0.02139529 17.93373910 1.46580042 0.23885653E-02 0.16750000E+05 0.02091263 17.97207751 1.46582167 0.23115982E-02 0.16800000E+05 0.02043841 18.00953240 1.46584223 0.22367478E-02 0.16850000E+05 0.01997226 18.04608558 1.46584029 0.21640003E-02 0.16900000E+05 0.01951389 18.08172546 1.46581746 0.20933126E-02 0.16950000E+05 0.01906304 18.11644620 1.46579647 0.20246304E-02 0.17000000E+05 0.01861954 18.15024692 1.46579173 0.19579193E-02 0.17050000E+05 0.01818322 18.18313099 1.46580366 0.18931687E-02 0.17100000E+05 0.01775397 18.21510532 1.46582465 0.18303665E-02 0.17150000E+05 0.01733169 18.24617979 1.46583819 0.17694744E-02 0.17200000E+05 0.01691631 18.27636671 1.46582956 0.17104336E-02 0.17250000E+05 0.01650778 18.30568037 1.46580771 0.16531902E-02 0.17300000E+05 0.01610606 18.33413659 1.46579429 0.15977112E-02 0.17350000E+05 0.01571112 18.36175240 1.46579539 0.15439749E-02 0.17400000E+05 0.01532294 18.38854567 1.46580628 0.14919493E-02 0.17450000E+05 0.01494151 18.41453492 1.46582112 0.14415847E-02 0.17500000E+05 0.01456682 18.43973910 1.46582879 0.13928265E-02 0.17550000E+05 0.01419885 18.46417740 1.46582039 0.13456322E-02 0.17600000E+05 0.01383760 18.48786913 1.46580601 0.12999737E-02 0.17650000E+05 0.01348306 18.51083359 1.46580057 0.12558224E-02 0.17700000E+05 0.01313522 18.53308997 1.46580247 0.12131354E-02 0.17750000E+05 0.01279406 18.55465732 1.46580696 0.11718571E-02 0.17800000E+05 0.01245957 18.57555448 1.46581376 0.11319346E-02 0.17850000E+05 0.01213172 18.59580010 1.46581775 0.10933304E-02 0.17900000E+05 0.01181050 18.61541252 1.46581394 0.10560199E-02 0.17950000E+05 0.01149589 18.63440983 1.46580966 0.10199771E-02 0.18000000E+05 0.01118783 18.65280981 1.46581092 0.98516284E-03 0.18050000E+05 0.01088632 18.67062994 1.46581060 0.95152543E-03 0.18100000E+05 0.01059129 18.68788740 1.46580727 0.91901399E-03 0.18150000E+05 0.01030272 18.70459908 1.46580664 0.88758966E-03 0.18200000E+05 0.01002055 18.72078155 1.46580816 0.85722553E-03 0.18250000E+05 0.00974473 18.73645104 1.46580952 0.82789701E-03 0.18300000E+05 0.00947520 18.75162344 1.46581452 0.79957397E-03 0.18350000E+05 0.00921191 18.76631430 1.46582105 0.77222184E-03 0.18400000E+05 0.00895479 18.78053882 1.46581880 0.74580789E-03 0.18450000E+05 0.00870377 18.79431186 1.46581007 0.72030335E-03 0.18500000E+05 0.00845878 18.80764791 1.46580401 0.69567873E-03 0.18550000E+05 0.00821974 18.82056110 1.46580231 0.67190037E-03 0.18600000E+05 0.00798658 18.83306513 1.46580556 0.64893379E-03 0.18650000E+05 0.00775922 18.84517332 1.46581656 0.62674950E-03 0.18700000E+05 0.00753757 18.85689855 1.46582797 0.60532419E-03 0.18750000E+05 0.00732153 18.86825330 1.46582720 0.58463780E-03 0.18800000E+05 0.00711103 18.87924964 1.46581770 0.56467218E-03 0.18850000E+05 0.00690598 18.88989924 1.46580823 0.54541113E-03 0.18900000E+05 0.00670627 18.90021332 1.46580093 0.52683638E-03 0.18950000E+05 0.00651181 18.91020269 1.46580116 0.50892066E-03 0.19000000E+05 0.00632250 18.91987771 1.46581455 0.49162692E-03 0.19050000E+05 0.00613826 18.92924831 1.46583124 0.47491873E-03 0.19100000E+05 0.00595897 18.93832404 1.46583586 0.45877289E-03 0.19150000E+05 0.00578454 18.94711403 1.46582981 0.44318043E-03 0.19200000E+05 0.00561486 18.95562705 1.46581859 0.42813571E-03 0.19250000E+05 0.00544985 18.96387151 1.46580407 0.41362695E-03 0.19300000E+05 0.00528940 18.97185543 1.46579782 0.39963729E-03 0.19350000E+05 0.00513340 18.97958649 1.46581077 0.38614938E-03 0.19400000E+05 0.00498176 18.98707205 1.46583214 0.37314418E-03 0.19450000E+05 0.00483438 18.99431913 1.46584362 0.36059700E-03 0.19500000E+05 0.00469116 19.00133446 1.46584337 0.34848085E-03 0.19550000E+05 0.00455201 19.00812451 1.46583253 0.33677639E-03 0.19600000E+05 0.00441682 19.01469545 1.46581201 0.32547528E-03 0.19650000E+05 0.00428549 19.02105318 1.46579894 0.31457063E-03 0.19700000E+05 0.00415795 19.02720335 1.46580918 0.30404679E-03 0.19750000E+05 0.00403408 19.03315135 1.46583208 0.29388378E-03 0.19800000E+05 0.00391380 19.03890233 1.46584848 0.28407200E-03 0.19850000E+05 0.00379701 19.04446125 1.46585482 0.27461592E-03 0.19900000E+05 0.00368363 19.04983289 1.46584771 0.26551759E-03 0.19950000E+05 0.00357357 19.05502184 1.46582539 0.25675822E-03 0.20000000E+05 0.00346674 19.06003255 1.46580747 0.24830181E-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 -0.009994 0.94234 2 0.1554312 -0.017216 0.39151 3 0.1597487 -0.013148 -0.13638 4 0.1640662 -0.002727 -0.65419 5 0.1683837 0.006455 -1.17433 6 0.1727013 0.009094 -1.70236 7 0.1770188 0.005123 -2.23137 8 0.1813363 -0.001136 -2.74542 9 0.1856539 -0.004718 3.04953 10 0.1899714 -0.003661 2.58296 11 0.1942889 0.000109 2.12195 12 0.1986065 0.002982 1.64958 13 0.2029240 0.002799 1.16254 14 0.2072415 0.000330 0.67812 15 0.2115591 -0.001850 0.21760 16 0.2158766 -0.001800 -0.21727 17 0.2201941 0.000187 -0.64374 18 0.2245117 0.002047 -1.07849 19 0.2288292 0.001911 -1.51789 20 0.2331467 -0.000130 -1.93927 21 0.2374643 -0.002014 -2.32827 22 0.2417818 -0.001669 -2.69373 23 0.2460993 0.000724 -3.05398 24 0.2504169 0.002581 2.86725 25 0.2547344 0.001580 2.51544 26 0.2590519 -0.001414 2.18832 27 0.2633695 -0.002861 1.88437 28 0.2676870 -0.000696 1.58914 29 0.2720045 0.002655 1.29210 30 0.2763221 0.002839 0.99823 31 0.2806396 -0.000702 0.72039 32 0.2849571 -0.003426 0.46133 33 0.2892746 -0.001494 0.21004 34 0.2935922 0.002642 -0.04454 35 0.2979097 0.003163 -0.29983 36 0.3022272 -0.000875 -0.54344 37 0.3065448 -0.003757 -0.77127 38 0.3108623 -0.001214 -0.99358 39 0.3151798 0.003040 -1.22130 40 0.3194974 0.002592 -1.45074 41 0.3238149 -0.001894 -1.66850 42 0.3281324 -0.003497 -1.87196 43 0.3324500 0.000242 -2.07363 44 0.3367675 0.003358 -2.28307 45 0.3410850 0.000929 -2.49175 46 0.3454026 -0.002997 -2.68550 47 0.3497201 -0.002030 -2.86754 48 0.3540376 0.002060 -3.05402 49 0.3583552 0.002401 3.03435 50 0.3626727 -0.001422 2.84760 51 0.3669902 -0.002842 2.67885 52 0.3713078 0.000366 2.51428 53 0.3756253 0.002474 2.33814 54 0.3799428 -0.000042 2.16017 55 0.3842604 -0.002540 2.00105 56 0.3885779 -0.000720 1.85594 57 0.3928954 0.001901 1.70175 58 0.3972129 0.000684 1.53657 59 0.4015305 -0.001882 1.38636 60 0.4058480 -0.001161 1.25871 61 0.4101655 0.001210 1.12806 62 0.4144831 0.000850 0.97945 63 0.4188006 -0.001266 0.83877 64 0.4231181 -0.001185 0.72719 65 0.4274357 0.000580 0.62087 66 0.4317532 0.000630 0.49210 67 0.4360707 -0.000803 0.36236 68 0.4403883 -0.000951 0.26602 69 0.4447058 0.000108 0.18391 70 0.4490233 0.000291 0.07669 71 0.4533409 -0.000388 -0.04136 72 0.4576584 -0.000596 -0.12376 73 0.4619759 -0.000316 -0.18322 74 0.4662935 -0.000075 -0.26922 75 0.4706110 0.000066 -0.37608 76 0.4749285 -0.000232 -0.44730 77 0.4792461 -0.000784 -0.48884 78 0.4835636 -0.000346 -0.55837 79 0.4878811 0.000625 -0.65763 80 0.4921987 -0.000071 -0.72220 81 0.4965162 -0.001478 -0.75311 82 0.5008337 -0.000458 -0.81431 83 0.5051512 0.001254 -0.91088 84 0.5094688 -0.000326 -0.97241 85 0.5137863 -0.002313 -0.99975 86 0.5181038 -0.000075 -1.06161 87 0.5224214 0.001969 -1.15966 88 0.5267389 -0.001097 -1.21862 89 0.5310564 -0.002935 -1.24645 90 0.5353740 0.001108 -1.31520 91 0.5396915 0.002477 -1.41484 92 0.5440090 -0.002437 -1.46833 93 0.5483266 -0.002735 -1.49922 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46361338D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9996136E+00 0.1388552E-01 0.4333635E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3607397E-02 0 13 2 -2 0.6220585E-04 0 17 2 -1 0.2130357E-03 0 22 2 0 0.5287653E-02 0 26 2 1 0.6154261E-01 0 30 2 2 0.9268012E+00 0 7 4 -4 0.1988944E-06 0 10 4 -3 0.7407465E-07 0 14 4 -2 0.2645679E-06 0 18 4 -1 0.2584078E-05 0 23 4 0 0.1185104E-04 0 27 4 1 0.1539299E-03 0 31 4 2 0.1553563E-02 0 34 4 3 0.2704216E-03 0 37 4 4 0.1066125E-03 0 3 6 -6 0.0000000E+00 0 5 6 -5 0.0000000E+00 0 8 6 -4 0.0000000E+00 0 11 6 -3 0.0000000E+00 0 15 6 -2 0.0000000E+00 0 19 6 -1 0.0000000E+00 0 24 6 0 0.0000000E+00 0 28 6 1 0.0000000E+00 0 32 6 2 0.0000000E+00 0 35 6 3 0.0000000E+00 0 38 6 4 0.0000000E+00 0 40 6 5 0.0000000E+00 0 42 6 6 0.0000000E+00 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.6701356E-16 1 0.2866615E-02 2 0.6810041E-03 3 0.5416617E-04 4 0.5315927E-05 5 0.2527482E-06 6 0.4354523E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.9224620E-17 1 0.3529258E-04 2 0.1688572E-04 3 0.4068315E-05 4 0.5017921E-05 5 0.9413158E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.4866459E-06 1 0.4805439E-04 2 0.1433253E-03 3 0.1919489E-04 4 0.1231688E-05 5 0.7428172E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1124826E-15 1 0.3105078E-02 2 0.1991954E-02 3 0.1789924E-03 4 0.1112260E-04 5 0.5064204E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1012595E-16 1 0.3347769E-01 2 0.2555510E-01 3 0.2466556E-02 4 0.4316355E-04 5 0.1035075E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1255166E+00 1 0.5104251E+00 2 0.2740960E+00 3 0.1660757E-01 4 0.1556510E-03 5 0.3102176E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.3388375E-07 1 0.1049921E-06 2 0.4665366E-07 3 0.1281709E-07 4 0.5477488E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1752493E-16 1 0.7506420E-08 2 0.3954747E-07 3 0.2476232E-07 4 0.2258441E-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 4 -2 0 0.1163972E-15 1 0.7931386E-07 2 0.8329865E-07 3 0.9747952E-07 4 0.4475851E-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 4 -1 0 0.2592213E-07 1 0.1272480E-05 2 0.1025623E-05 3 0.2487912E-06 4 0.1126197E-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 4 0 0 0.9700505E-17 1 0.3452387E-05 2 0.7224260E-05 3 0.1155701E-05 4 0.1868888E-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 4 1 0 0.5017141E-16 1 0.8397097E-04 2 0.6780176E-04 3 0.2140963E-05 4 0.1625266E-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 4 2 0 0.5079071E-03 1 0.8456576E-03 2 0.1955703E-03 3 0.4422316E-05 4 0.5818419E-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 4 3 0 0.2802630E-16 1 0.1866625E-03 2 0.7932475E-04 3 0.4386335E-05 4 0.4802628E-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 4 4 0 0.9005937E-16 1 0.9957668E-04 2 0.4879767E-05 3 0.2142429E-05 4 0.1363137E-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 = 0.9996136 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.043336 average diffraction energy (ev) = 0.013886 the reaction probability = 0.3863871D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45789909D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002401E+01 0.2284108E-01 0.4357238E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6579976E-02 0 13 2 -2 0.1369495E-03 0 17 2 -1 0.7412973E-03 0 22 2 0 0.9424453E-02 0 26 2 1 0.9201269E-01 0 30 2 2 0.8877339E+00 0 7 4 -4 0.2754784E-06 0 10 4 -3 0.3536942E-06 0 14 4 -2 0.1336128E-05 0 18 4 -1 0.1300797E-04 0 23 4 0 0.1325558E-03 0 27 4 1 0.1093527E-02 0 31 4 2 0.3244985E-02 0 34 4 3 0.9938538E-03 0 37 4 4 0.2920736E-03 0 3 6 -6 0.1136354E-10 0 5 6 -5 0.2194674E-09 0 8 6 -4 0.5233094E-09 0 11 6 -3 0.1545297E-10 0 15 6 -2 0.1299654E-09 0 19 6 -1 0.1033068E-08 0 24 6 0 0.3986267E-08 0 28 6 1 0.1363361E-07 0 32 6 2 0.1396357E-06 0 35 6 3 0.2837846E-07 0 38 6 4 0.2078975E-07 0 40 6 5 0.7249354E-08 0 42 6 6 0.2260116E-08 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.8267082E-15 1 0.5013167E-02 2 0.1381612E-02 3 0.1773188E-03 4 0.7229725E-05 5 0.4897527E-06 6 0.1575956E-06 7 0.8416190E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.2245480E-15 1 0.7575867E-04 2 0.4900777E-04 3 0.8328528E-05 4 0.3447211E-05 5 0.3488464E-06 6 0.5852374E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.7869212E-06 1 0.1546930E-03 2 0.4934434E-03 3 0.8905007E-04 4 0.2237557E-05 5 0.8584913E-06 6 0.2278890E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.8387496E-15 1 0.3357733E-02 2 0.5074917E-02 3 0.9464196E-03 4 0.4485018E-04 5 0.4469404E-06 6 0.8607193E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3789970E-16 1 0.3173330E-01 2 0.4965489E-01 3 0.1020866E-01 4 0.4141261E-03 5 0.1608513E-05 6 0.1130935E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1869628E+00 1 0.1289271E+00 2 0.4745207E+00 3 0.9442765E-01 4 0.2882761E-02 5 0.1281349E-04 6 0.1228184E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.4336933E-07 1 0.7143885E-07 2 0.5257681E-07 3 0.3171739E-07 4 0.7389606E-07 5 0.2479996E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2521708E-18 1 0.1251923E-06 2 0.9133796E-07 3 0.5619363E-07 4 0.7657937E-07 5 0.4390979E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.5337585E-17 1 0.1574075E-06 2 0.2930617E-06 3 0.1446211E-06 4 0.7196095E-06 5 0.2142833E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.2736370E-07 1 0.2540716E-05 2 0.7066209E-05 3 0.2592163E-05 4 0.7520133E-06 5 0.2950051E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3546805E-16 1 0.4160746E-04 2 0.8039988E-04 3 0.9840054E-05 4 0.7028317E-06 5 0.5572081E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.3514121E-17 1 0.4699051E-03 2 0.5480961E-03 3 0.7464464E-04 4 0.8729612E-06 5 0.8060265E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5894019E-03 1 0.1237261E-02 2 0.1258503E-02 3 0.1574281E-03 4 0.2386368E-05 5 0.4840232E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5473513E-17 1 0.5896647E-03 2 0.3754168E-03 3 0.2829687E-04 4 0.4689181E-06 5 0.6544019E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.8040748E-16 1 0.2533265E-03 2 0.2977212E-04 3 0.4406893E-05 4 0.4558892E-05 5 0.9189094E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2175779E-16 1 0.1136352E-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 6 -5 0 0.4729204E-18 1 0.2194674E-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 6 -4 0 0.4939647E-09 1 0.2934470E-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 6 -3 0 0.1743198E-17 1 0.1545296E-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 6 -2 0 0.6233262E-17 1 0.1299654E-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 6 -1 0 0.5661476E-09 1 0.4669202E-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 6 0 0 0.2628197E-16 1 0.3986267E-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 6 1 0 0.7889744E-18 1 0.1363361E-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 6 2 0 0.1325712E-06 1 0.7064456E-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 6 3 0 0.8129876E-18 1 0.2837846E-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 6 4 0 0.9526074E-17 1 0.2078975E-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 6 5 0 0.6481108E-09 1 0.6601244E-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 6 6 0 0.1691894E-16 1 0.2260116E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0024015 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.043572 average diffraction energy (ev) = 0.022841 the reaction probability = -0.2401500D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45218481D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9994146E+00 0.3247770E-01 0.4423259E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.9903078E-02 0 13 2 -2 0.3482261E-03 0 17 2 -1 0.1972450E-02 0 22 2 0 0.1689875E-01 0 26 2 1 0.1236410E+00 0 30 2 2 0.8328196E+00 0 7 4 -4 0.8687521E-06 0 10 4 -3 0.1399064E-05 0 14 4 -2 0.5633985E-05 0 18 4 -1 0.7600624E-04 0 23 4 0 0.7940901E-03 0 27 4 1 0.3802972E-02 0 31 4 2 0.6412802E-02 0 34 4 3 0.2181454E-02 0 37 4 4 0.5493701E-03 0 3 6 -6 0.4497783E-09 0 5 6 -5 0.7726493E-08 0 8 6 -4 0.7206959E-08 0 11 6 -3 0.4269252E-08 0 15 6 -2 0.1302668E-07 0 19 6 -1 0.8893522E-07 0 24 6 0 0.2106592E-06 0 28 6 1 0.6116560E-06 0 32 6 2 0.2665953E-05 0 35 6 3 0.1688876E-05 0 38 6 4 0.1083966E-05 0 40 6 5 0.1611941E-06 0 42 6 6 0.4008116E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.8440125E-14 1 0.6988134E-02 2 0.2310427E-02 3 0.5706993E-03 4 0.3234409E-04 5 0.1287413E-05 6 0.1440770E-06 7 0.4327767E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.6348166E-14 1 0.1476338E-03 2 0.1696115E-03 3 0.2653056E-04 4 0.3951997E-05 5 0.3345210E-06 6 0.1628691E-06 7 0.8353059E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1026058E-05 1 0.4131668E-03 2 0.1250764E-02 3 0.2926659E-03 4 0.1362084E-04 5 0.9537685E-06 6 0.2497109E-06 7 0.3593521E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1477684E-13 1 0.3188890E-02 2 0.1032751E-01 3 0.3192861E-02 4 0.1871820E-03 5 0.2026763E-05 6 0.2767462E-06 7 0.3308509E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3670733E-15 1 0.2188081E-01 2 0.7476957E-01 3 0.2493876E-01 4 0.2023608E-02 5 0.2799799E-04 6 0.2763896E-06 7 0.5823143E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2006504E+00 1 0.2375126E-01 2 0.3387878E+00 3 0.2470991E+00 4 0.2221230E-01 5 0.3183620E-03 6 0.3220241E-06 7 0.4775414E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2068150E-06 1 0.3270922E-06 2 0.1639673E-06 3 0.8472518E-07 4 0.4806707E-07 5 0.3793612E-07 6 0.1492226E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5884206E-16 1 0.4030270E-06 2 0.7050254E-06 3 0.1302288E-06 4 0.3334071E-07 5 0.1270711E-06 6 0.3713639E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3003108E-15 1 0.1028213E-06 2 0.3433831E-05 3 0.1734436E-05 4 0.2666171E-06 5 0.9613704E-07 6 0.1418673E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1103098E-07 1 0.1005811E-04 2 0.4791563E-04 3 0.1598390E-04 4 0.1639432E-05 5 0.3978728E-06 6 0.2586541E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.7485713E-15 1 0.2245539E-03 2 0.4533179E-03 3 0.1123617E-03 4 0.3748975E-05 5 0.1071864E-06 6 0.3659650E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.3939200E-16 1 0.1228763E-02 2 0.2022896E-02 3 0.5257422E-03 4 0.2481042E-04 5 0.7604583E-06 6 0.4116711E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.3446469E-02 1 0.1229499E-02 2 0.9541517E-03 3 0.7332215E-03 4 0.4873626E-04 5 0.7243767E-06 6 0.3637149E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.8059125E-16 1 0.1037465E-02 2 0.9869479E-03 3 0.1495161E-03 4 0.6947453E-05 5 0.5775749E-06 6 0.3177943E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.9632736E-16 1 0.4674311E-03 2 0.7617910E-04 3 0.2907496E-05 4 0.2454863E-05 5 0.3975404E-06 6 0.9272757E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1808789E-15 1 0.5074176E-11 2 0.2823614E-09 3 0.1623425E-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 6 -5 0 0.1905412E-16 1 0.2503294E-09 2 0.6248451E-08 3 0.1227713E-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 6 -4 0 0.6418812E-09 1 0.1996343E-08 2 0.4124437E-08 3 0.4442975E-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 6 -3 0 0.2119896E-17 1 0.4936749E-09 2 0.2420868E-08 3 0.1354709E-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 6 -2 0 0.1635854E-16 1 0.2499556E-08 2 0.6016129E-08 3 0.4510998E-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 6 -1 0 0.7605003E-09 1 0.3902229E-08 2 0.3226058E-07 3 0.5201191E-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 6 0 0 0.9616327E-17 1 0.3750582E-07 2 0.1535234E-06 3 0.1962997E-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 6 1 0 0.2179214E-16 1 0.4624365E-07 2 0.3939432E-06 3 0.1714692E-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 6 2 0 0.1435481E-05 1 0.6640492E-06 2 0.4981559E-06 3 0.6826677E-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 6 3 0 0.2842336E-16 1 0.2614151E-06 2 0.1175188E-05 3 0.2522730E-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 6 4 0 0.8056184E-17 1 0.5092035E-06 2 0.5397893E-06 3 0.3497337E-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 6 5 0 0.5515792E-08 1 0.3115248E-07 2 0.7072673E-07 3 0.5379909E-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 6 6 0 0.1298605E-15 1 0.2085821E-06 2 0.1871229E-06 3 0.5106566E-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 = 0.9994146 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.044233 average diffraction energy (ev) = 0.032478 the reaction probability = 0.5853697D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44647052D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9992426E+00 0.4178172E-01 0.4609418E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1293618E-01 0 13 2 -2 0.9020939E-03 0 17 2 -1 0.3804602E-02 0 22 2 0 0.2634467E-01 0 26 2 1 0.1491220E+00 0 30 2 2 0.7723304E+00 0 7 4 -4 0.3675009E-05 0 10 4 -3 0.5536029E-05 0 14 4 -2 0.4152387E-04 0 18 4 -1 0.3721172E-03 0 23 4 0 0.2597185E-02 0 27 4 1 0.6515123E-02 0 31 4 2 0.1972052E-01 0 34 4 3 0.3400784E-02 0 37 4 4 0.1109673E-02 0 3 6 -6 0.3250012E-08 0 5 6 -5 0.1522946E-07 0 8 6 -4 0.1272918E-07 0 11 6 -3 0.1887825E-07 0 15 6 -2 0.7417318E-07 0 19 6 -1 0.1689229E-06 0 24 6 0 0.1382716E-05 0 28 6 1 0.1372648E-05 0 32 6 2 0.2210172E-04 0 35 6 3 0.6646357E-05 0 38 6 4 0.3305156E-05 0 40 6 5 0.1042627E-05 0 42 6 6 0.3847235E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1024469E-12 1 0.7915401E-02 2 0.3320365E-02 3 0.1520989E-02 4 0.1651067E-03 5 0.1347151E-04 6 0.7811954E-06 7 0.6522809E-07 8 0.2236409E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.6980085E-13 1 0.3159567E-03 2 0.4828061E-03 3 0.8558183E-04 4 0.1692491E-04 5 0.7045871E-06 6 0.1048641E-06 7 0.1487588E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1750225E-05 1 0.9088385E-03 2 0.2197687E-02 3 0.6380910E-03 4 0.5563280E-04 5 0.2316048E-05 6 0.2156219E-06 7 0.7062816E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1674735E-12 1 0.3637360E-02 2 0.1452872E-01 3 0.7503406E-02 4 0.6636440E-03 5 0.1127279E-04 6 0.2018804E-06 7 0.6589458E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2901928E-14 1 0.6220871E-02 2 0.8689129E-01 3 0.4994955E-01 4 0.5874899E-02 5 0.1833633E-03 6 0.1965645E-05 7 0.2170794E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1056364E+00 1 0.1493796E+00 2 0.1153000E+00 3 0.3212713E+00 4 0.7768780E-01 5 0.3037892E-02 6 0.1739211E-04 7 0.9276283E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.6448458E-07 1 0.2041794E-05 2 0.1191156E-05 3 0.2666392E-06 4 0.7041722E-07 5 0.3492900E-07 6 0.5589523E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1052457E-14 1 0.8436876E-06 2 0.3655312E-05 3 0.6495955E-06 4 0.6949469E-07 5 0.2808976E-06 6 0.3704197E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6365593E-14 1 0.2204869E-05 2 0.2708618E-04 3 0.1114421E-04 4 0.6625335E-06 5 0.3616092E-06 6 0.6446680E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1357406E-07 1 0.4687651E-04 2 0.2286944E-03 3 0.9133662E-04 4 0.4855543E-05 5 0.2786245E-06 6 0.6197232E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1804824E-13 1 0.6585256E-03 2 0.1356743E-02 3 0.5354564E-03 4 0.4554227E-04 5 0.8551592E-06 6 0.6330806E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.4114583E-15 1 0.1342041E-02 2 0.3297318E-02 3 0.1697537E-02 4 0.1730112E-03 5 0.5158726E-05 6 0.5754457E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.6965912E-02 1 0.1022398E-01 2 0.8994899E-03 3 0.1295123E-02 4 0.3256345E-03 5 0.1032508E-04 6 0.5949461E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4353004E-15 1 0.1830162E-02 2 0.1262189E-02 3 0.2717787E-03 4 0.3484823E-04 5 0.1712911E-05 6 0.9315479E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1814670E-13 1 0.8645053E-03 2 0.2245601E-03 3 0.1786668E-04 4 0.2162615E-05 5 0.5132567E-06 6 0.6473253E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3550886E-17 1 0.1049192E-08 2 0.2815237E-09 3 0.7266581E-09 4 0.1192638E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.6955777E-17 1 0.4089396E-08 2 0.9221589E-09 3 0.4626842E-08 4 0.5591068E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1648657E-09 1 0.3743470E-09 2 0.3059572E-08 3 0.4084853E-08 4 0.5045542E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3520284E-17 1 0.6080013E-09 2 0.1707158E-08 3 0.9955865E-08 4 0.6607231E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1639477E-16 1 0.3576001E-08 2 0.1051646E-07 3 0.3216970E-07 4 0.2791102E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2367561E-08 1 0.1062354E-07 2 0.5437446E-07 3 0.6694116E-07 4 0.3461615E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1246226E-16 1 0.2983098E-06 2 0.5332568E-06 3 0.4813744E-06 4 0.6977502E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2574084E-16 1 0.5280701E-06 2 0.7045474E-06 3 0.8234682E-07 4 0.5768341E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.8166319E-05 1 0.1158192E-04 2 0.1860480E-05 3 0.4284821E-06 4 0.6452145E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2539067E-16 1 0.3850656E-05 2 0.2104670E-05 3 0.6239584E-06 4 0.6707300E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1926983E-16 1 0.6985836E-06 2 0.9198037E-06 3 0.1531188E-05 4 0.1555807E-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 6 5 0 0.1085624E-06 1 0.3702879E-06 2 0.2383311E-06 3 0.2486806E-06 4 0.7676508E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3384660E-15 1 0.6915657E-07 2 0.2273097E-06 3 0.6673602E-07 4 0.2152125E-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 = 0.9992426 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.046094 average diffraction energy (ev) = 0.041782 the reaction probability = 0.7574105D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44075623D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000685E+01 0.4957967E-01 0.4874504E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1751304E-01 0 13 2 -2 0.2118538E-02 0 17 2 -1 0.5542222E-02 0 22 2 0 0.3365941E-01 0 26 2 1 0.1613702E+00 0 30 2 2 0.7182312E+00 0 7 4 -4 0.1021754E-04 0 10 4 -3 0.1909931E-04 0 14 4 -2 0.2193135E-03 0 18 4 -1 0.1184449E-02 0 23 4 0 0.5281525E-02 0 27 4 1 0.7536705E-02 0 31 4 2 0.3921311E-01 0 34 4 3 0.6657026E-02 0 37 4 4 0.1929155E-02 0 3 6 -6 0.1030269E-07 0 5 6 -5 0.2366980E-07 0 8 6 -4 0.2548834E-07 0 11 6 -3 0.7727182E-07 0 15 6 -2 0.4157490E-06 0 19 6 -1 0.1834348E-05 0 24 6 0 0.6825902E-05 0 28 6 1 0.9491182E-05 0 32 6 2 0.1267403E-03 0 35 6 3 0.4056116E-04 0 38 6 4 0.9724621E-05 0 40 6 5 0.1216082E-05 0 42 6 6 0.2438514E-05 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.8647925E-12 1 0.7226347E-02 2 0.5712875E-02 3 0.3739908E-02 4 0.6884631E-03 5 0.1377381E-03 6 0.7594884E-05 7 0.1117746E-06 8 0.5272037E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.5409596E-12 1 0.7459256E-03 2 0.1092288E-02 3 0.2389684E-03 4 0.3853039E-04 5 0.2621994E-05 6 0.1737608E-06 7 0.2676309E-07 8 0.2913434E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2650945E-05 1 0.1629732E-02 2 0.2666691E-02 3 0.1083272E-02 4 0.1499766E-03 5 0.9517855E-05 6 0.2710147E-06 7 0.1046834E-06 8 0.4952174E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.8608820E-12 1 0.5536981E-02 2 0.1517585E-01 3 0.1136198E-01 4 0.1541201E-02 5 0.4217160E-04 6 0.1012661E-05 7 0.2127086E-06 8 0.1174891E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1203297E-13 1 0.3533404E-03 2 0.7009871E-01 3 0.7587518E-01 4 0.1437735E-01 5 0.6558220E-03 6 0.9697212E-05 7 0.7905137E-07 8 0.4907583E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.4776067E-01 1 0.1980468E+00 2 0.4801090E-01 3 0.2656574E+00 4 0.1448763E+00 5 0.1365579E-01 6 0.2225190E-03 7 0.8519594E-06 8 0.9932311E-09 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1422549E-05 1 0.2987650E-05 2 0.4544213E-05 3 0.9579622E-06 4 0.2556569E-06 5 0.2423720E-07 6 0.2380694E-07 7 0.1465365E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1245329E-13 1 0.1878400E-05 2 0.1245325E-04 3 0.4211883E-05 4 0.3114812E-06 5 0.1517699E-06 6 0.8406458E-07 7 0.8461015E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.7668490E-13 1 0.1999851E-04 2 0.1494335E-03 3 0.4566738E-04 4 0.3527317E-05 5 0.4845143E-06 6 0.1975960E-06 7 0.4648857E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.6793375E-07 1 0.1883863E-03 2 0.7183968E-03 3 0.2565248E-03 4 0.2066790E-04 5 0.3444202E-06 6 0.5298629E-07 7 0.7304346E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1189260E-12 1 0.1512781E-02 2 0.2415212E-02 3 0.1176008E-02 4 0.1727657E-03 5 0.4604067E-05 6 0.1280397E-06 7 0.2644958E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.3481705E-14 1 0.1819006E-02 2 0.2109190E-02 3 0.2923550E-02 4 0.6569224E-03 5 0.2739997E-04 6 0.6199598E-06 7 0.1791129E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.7851431E-02 1 0.2274013E-01 2 0.5162965E-02 3 0.2280702E-02 4 0.1105500E-02 5 0.7162611E-04 6 0.7510482E-06 7 0.5121955E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3306329E-14 1 0.3399481E-02 2 0.3113327E-02 3 0.7080865E-04 4 0.6838400E-04 5 0.4804985E-05 6 0.2077473E-06 7 0.1313920E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1934643E-12 1 0.1322888E-02 2 0.5212608E-03 3 0.6893338E-04 4 0.1516293E-04 5 0.6568855E-06 6 0.2432326E-06 7 0.9749601E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2418984E-16 1 0.3802507E-08 2 0.9522402E-09 3 0.1427269E-08 4 0.3352342E-08 5 0.7683347E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1204961E-16 1 0.5851110E-08 2 0.1932470E-08 3 0.2905256E-08 4 0.9775760E-08 5 0.3205201E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.9736245E-09 1 0.3671045E-09 2 0.4772959E-08 3 0.5341296E-08 4 0.7982921E-08 5 0.6050432E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3607853E-16 1 0.2597711E-08 2 0.1178513E-07 3 0.1986052E-07 4 0.3098052E-07 5 0.1204794E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1891451E-15 1 0.1847795E-07 2 0.1497247E-06 3 0.1217223E-06 4 0.7789389E-07 5 0.4793016E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4874604E-10 1 0.2064382E-06 2 0.1268311E-05 3 0.2024749E-06 4 0.1226992E-06 5 0.3437579E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.3941625E-15 1 0.3154501E-05 2 0.3293109E-05 3 0.2536329E-06 4 0.7836469E-07 5 0.4629436E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1300624E-16 1 0.5963307E-05 2 0.3189764E-05 3 0.2513321E-06 4 0.3771973E-07 5 0.4905921E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3205496E-04 1 0.6385534E-04 2 0.2813602E-04 3 0.2340973E-05 4 0.2634008E-06 5 0.8964137E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.9505830E-17 1 0.3104488E-04 2 0.9053900E-05 3 0.2868953E-06 4 0.1087863E-06 5 0.6669582E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1852072E-15 1 0.6251031E-05 2 0.2371330E-05 3 0.5396228E-06 4 0.4933226E-06 5 0.6931426E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.9444698E-07 1 0.4073053E-06 2 0.2939195E-06 3 0.1507046E-06 4 0.2231838E-06 5 0.4652160E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.8114760E-15 1 0.5285641E-06 2 0.1201112E-05 3 0.4905090E-06 4 0.2020089E-06 5 0.1632007E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0006846 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.048745 average diffraction energy (ev) = 0.049580 the reaction probability = -0.6845818D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43504195D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000285E+01 0.5444644E-01 0.5129614E-01 1 0.3666599E-08 0.8551598E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.2545763E-01 0 13 2 -2 0.4736091E-02 0 17 2 -1 0.6286996E-02 0 22 2 0 0.3695466E-01 0 26 2 1 0.1592464E+00 0 30 2 2 0.6769859E+00 0 7 4 -4 0.3228345E-04 0 10 4 -3 0.5194925E-04 0 14 4 -2 0.7280724E-03 0 18 4 -1 0.2456678E-02 0 23 4 0 0.7211280E-02 0 27 4 1 0.1044828E-01 0 31 4 2 0.5126420E-01 0 34 4 3 0.1499785E-01 0 37 4 4 0.2759355E-02 0 3 6 -6 0.1835470E-07 0 5 6 -5 0.2462958E-07 0 8 6 -4 0.8308878E-07 0 11 6 -3 0.3213974E-06 0 15 6 -2 0.3213041E-05 0 19 6 -1 0.1249028E-04 0 24 6 0 0.3444517E-04 0 28 6 1 0.1029430E-03 0 32 6 2 0.2731205E-03 0 35 6 3 0.1914169E-03 0 38 6 4 0.4353860E-04 0 40 6 5 0.2420598E-05 0 42 6 6 0.3260673E-05 0 1 8 -8 0.1737951E-10 0 2 8 -7 0.1666488E-10 0 4 8 -6 0.8000597E-10 0 6 8 -5 0.3570942E-09 0 9 8 -4 0.1399924E-08 0 12 8 -3 0.5554126E-09 0 16 8 -2 0.1734282E-08 0 20 8 -1 0.6341921E-08 0 25 8 0 0.1723630E-07 0 29 8 1 0.9901799E-07 0 33 8 2 0.1192636E-06 0 36 8 3 0.1132970E-06 0 39 8 4 0.6869541E-07 0 41 8 5 0.2668259E-07 0 43 8 6 0.1916811E-07 0 44 8 7 0.3718450E-08 0 45 8 8 0.1041623E-07 1 21 0 0 0.3666599E-08 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.5941346E-11 1 0.3811790E-02 2 0.8977243E-02 3 0.8448268E-02 4 0.3112673E-02 5 0.1007074E-02 6 0.9929652E-04 7 0.1273637E-05 8 0.1513547E-07 9 0.6780489E-09 v, j, mj = 0 2 -2 0 0.2915249E-11 1 0.1744185E-02 2 0.2058445E-02 3 0.8227976E-03 4 0.1034728E-03 5 0.6715703E-05 6 0.4434548E-06 7 0.2628440E-07 8 0.4826978E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.4267767E-05 1 0.2280715E-02 2 0.2050797E-02 3 0.1525300E-02 4 0.3723635E-03 5 0.5195999E-04 6 0.1485102E-05 7 0.8933497E-07 8 0.1750430E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3965343E-11 1 0.8121519E-02 2 0.1438501E-01 3 0.1225239E-01 4 0.2021081E-02 5 0.1573917E-03 6 0.1694703E-04 7 0.3050387E-06 8 0.8575724E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3819948E-13 1 0.1418012E-02 2 0.5012344E-01 3 0.7907410E-01 4 0.2657306E-01 5 0.2018061E-02 6 0.3912495E-04 7 0.5845103E-06 8 0.6380200E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.3477152E-01 1 0.1959671E+00 2 0.5301162E-01 3 0.1895362E+00 4 0.1691852E+00 5 0.3323087E-01 6 0.1276576E-02 7 0.6861915E-05 8 0.5054302E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.9556936E-05 1 0.5944404E-05 2 0.1403734E-04 3 0.2019491E-05 4 0.6246607E-06 5 0.7217455E-07 6 0.2297249E-07 7 0.5475737E-08 8 0.1948757E-11 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5589979E-13 1 0.3277357E-05 2 0.3706038E-04 3 0.1071877E-04 4 0.6697874E-06 5 0.1115022E-06 6 0.1046842E-06 7 0.6769102E-08 8 0.6061213E-11 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.5262664E-12 1 0.1049636E-03 2 0.5277520E-03 3 0.8389988E-04 4 0.1059603E-04 5 0.7929412E-06 6 0.4873333E-07 7 0.1920793E-07 8 0.5841890E-11 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3589920E-06 1 0.6100214E-03 2 0.1435680E-02 3 0.3616671E-03 4 0.4621709E-04 5 0.2556851E-05 6 0.1466039E-06 7 0.3025484E-07 8 0.1406443E-10 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4098864E-12 1 0.2916785E-02 2 0.2434343E-02 3 0.1512203E-02 4 0.3321925E-03 5 0.1550550E-04 6 0.2241643E-06 7 0.2643911E-07 8 0.1146617E-10 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1320899E-13 1 0.4575697E-02 2 0.6868632E-03 3 0.3441337E-02 4 0.1608649E-02 5 0.1318993E-03 6 0.3791277E-05 7 0.4520496E-07 8 0.5054593E-12 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.6566929E-02 1 0.3243000E-01 2 0.6585493E-02 3 0.3074398E-02 4 0.2281332E-02 5 0.3189969E-03 6 0.7031829E-05 7 0.2061881E-07 8 0.1494045E-11 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1994501E-13 1 0.4653703E-02 2 0.8985278E-02 3 0.1270757E-02 4 0.7324061E-04 5 0.1399374E-04 6 0.8177946E-06 7 0.6231767E-07 8 0.3705980E-12 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1733341E-11 1 0.1755384E-02 2 0.6317832E-03 3 0.2140966E-03 4 0.1411106E-03 5 0.1603819E-04 6 0.9066825E-06 7 0.3571522E-07 8 0.7877641E-12 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1456933E-14 1 0.8189228E-08 2 0.5631260E-08 3 0.1343706E-08 4 0.1274354E-08 5 0.1818360E-08 6 0.9779182E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2632813E-15 1 0.1428465E-07 2 0.8696870E-09 3 0.2943780E-08 4 0.2033952E-08 5 0.4084037E-08 6 0.4134691E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2261288E-07 1 0.4368500E-08 2 0.2331536E-07 3 0.1390724E-07 4 0.3216557E-08 5 0.1396104E-07 6 0.1707198E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.6411941E-15 1 0.1036037E-07 2 0.1921471E-06 3 0.6243945E-07 4 0.2609084E-07 5 0.2819968E-07 6 0.2159968E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3599064E-14 1 0.1861404E-06 2 0.2189411E-05 3 0.7158979E-06 4 0.7577506E-07 5 0.4135044E-07 6 0.4466120E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.5385577E-08 1 0.2012727E-05 2 0.8859819E-05 3 0.1472185E-05 4 0.6285896E-07 5 0.7457242E-07 6 0.2729973E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2157648E-14 1 0.2213546E-04 2 0.1151893E-04 3 0.5771468E-06 4 0.1270789E-06 5 0.8251148E-07 6 0.4040092E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1549507E-15 1 0.6195195E-04 2 0.3837279E-04 3 0.2253237E-05 4 0.2667379E-06 5 0.9428173E-07 6 0.3979551E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.7591621E-04 1 0.1212833E-03 2 0.6685592E-04 3 0.8077349E-05 4 0.9213585E-06 5 0.6196516E-07 6 0.4444838E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1877217E-15 1 0.1239331E-03 2 0.6193070E-04 3 0.5353882E-05 4 0.7987259E-07 5 0.1112523E-06 6 0.8114480E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4354852E-14 1 0.3052597E-04 2 0.1060831E-04 3 0.1984765E-05 4 0.3368364E-06 5 0.7624164E-07 6 0.6477967E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1532552E-08 1 0.5503956E-06 2 0.1103928E-05 3 0.3138340E-06 4 0.2954679E-06 5 0.1486951E-06 6 0.6744721E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1308364E-13 1 0.1210447E-05 2 0.1080250E-05 3 0.5253622E-06 4 0.3568600E-06 5 0.8663398E-07 6 0.1119704E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1086618E-16 1 0.1446426E-10 2 0.2915236E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.9751002E-13 1 0.5877945E-11 2 0.1068942E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.2830746E-17 1 0.3852708E-10 2 0.4147889E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.1369410E-17 1 0.2817142E-09 2 0.7538004E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.3073937E-09 1 0.9018730E-09 2 0.1906569E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1031746E-16 1 0.2663884E-09 2 0.2890242E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.2506293E-16 1 0.1248495E-08 2 0.4857872E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1030618E-09 1 0.5399250E-09 2 0.5698934E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.4929393E-17 1 0.2834291E-08 2 0.1440201E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1334342E-17 1 0.6181566E-07 2 0.3720234E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.7619341E-07 1 0.1042793E-07 2 0.3264224E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.1004345E-17 1 0.5210539E-07 2 0.6119161E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.3395651E-17 1 0.4761346E-07 2 0.2108195E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.1788222E-08 1 0.2035560E-07 2 0.4538768E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1572187E-16 1 0.1648319E-07 2 0.2684917E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.4876188E-16 1 0.2277937E-08 2 0.1440513E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.3815064E-09 1 0.9283824E-08 2 0.7509044E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.1261536E-16 1 0.3597094E-08 2 0.6950513E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0002854 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.051296 average diffraction energy (ev) = 0.054446 the reaction probability = -0.2854306D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 108486.9795 (a) ... Propagating the wavefunction 106016.7398 (b) Setup time 2232.4667 Saving the wave function for rerun 48.2829 Calculating averages 5.4426 Calculating and saving BK-coeffs 11.4607 Asymptotic analysis 3.5502 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 108317.9428 (a) ... FFTs along X and Y 5258.1551 Kinetic energy operation along Z 27466.6724 Kinetic energy operation along r 21663.3326 Potential energy multiplication 13647.9298 Legengre transforms 30964.0231 Shifting the wavefunction 2192.6072 Kinetic energy multiplications (xy) 504.8590 Absorbing the wavefunction 608.0061 Projection formalism 16.5673 Operations on specular grid 0.1960 ----------------------------------------------------- Sum 102322.3486 (b) ... Potential initialisation time 0.0000 Potential setup time 2204.3334 FFTs along X 2717.5508 FFTs along Y 2540.6043 Time spent on FGH for asympwf 0.4980 Ending date and time: Fri Jul 19 21:20:18 CEST 2019