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 151211.250 *** * 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: v0j2mj1-0.15eV-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: 1 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 2 * Mj in: 1 * 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 = 1 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.30994415E-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 = 145 iz = 160 iz = 146 iz = 149 iz = 150 iz = 153 iz = 154 iz = 157 iz = 143 iz = 158 iz = 161 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 = 0.18339817E+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 = 197 ******************************************************************************** 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 = 6776 ******************************************************************************** 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 14.24395529 1.46577649 0.47394636E-01 0.13000000E+04 0.99999797 14.11763270 1.46577257 0.33589090E-01 0.13500000E+04 0.99999789 13.99129306 1.46576779 0.23771087E-01 0.14000000E+04 0.99999782 13.86493491 1.46576997 0.16829976E-01 0.14500000E+04 0.99999774 13.73855668 1.46578185 0.11939049E-01 0.15000000E+04 0.99999766 13.61215661 1.46578822 0.84968464E-02 0.15500000E+04 0.99999758 13.48573271 1.46578605 0.60728780E-02 0.16000000E+04 0.99999750 13.35928268 1.46578902 0.43625274E-02 0.16500000E+04 0.99999743 13.23280393 1.46579127 0.31518858E-02 0.17000000E+04 0.99999735 13.10629348 1.46579598 0.22914400E-02 0.17500000E+04 0.99999727 12.97974797 1.46581000 0.16769290E-02 0.18000000E+04 0.99999719 12.85316368 1.46583385 0.12356783E-02 0.18500000E+04 0.99999711 12.72653651 1.46585266 0.91697833E-03 0.19000000E+04 0.99999704 12.59986203 1.46586517 0.68536547E-03 0.19500000E+04 0.99999696 12.47313551 1.46588553 0.51595908E-03 0.20000000E+04 0.99999688 12.34635196 1.46590713 0.39123396E-03 0.20500000E+04 0.99999680 12.21950617 1.46593285 0.29879079E-03 0.21000000E+04 0.99999672 12.09259276 1.46596905 0.22981222E-03 0.21500000E+04 0.99999665 11.96560621 1.46601322 0.17799548E-03 0.22000000E+04 0.99999657 11.83854086 1.46605070 0.13881004E-03 0.22500000E+04 0.99999649 11.71139098 1.46608243 0.10898029E-03 0.23000000E+04 0.99999641 11.58415075 1.46612224 0.86124641E-04 0.23500000E+04 0.99999634 11.45681427 1.46616320 0.68500042E-04 0.24000000E+04 0.99999626 11.32937556 1.46620719 0.54823652E-04 0.24500000E+04 0.99999618 11.20182859 1.46626130 0.44145477E-04 0.25000000E+04 0.99999610 11.07416728 1.46631938 0.35757820E-04 0.25500000E+04 0.99999602 10.94638553 1.46636899 0.29130388E-04 0.26000000E+04 0.99999595 10.81847723 1.46641327 0.23863541E-04 0.26500000E+04 0.99999587 10.69043632 1.46646547 0.19654154E-04 0.27000000E+04 0.99999579 10.56225687 1.46651909 0.16271924E-04 0.27500000E+04 0.99999571 10.43393313 1.46657513 0.13539711E-04 0.28000000E+04 0.99999563 10.30545963 1.46664154 0.11321245E-04 0.28500000E+04 0.99999555 10.17683136 1.46670893 0.95109653E-05 0.29000000E+04 0.99999548 10.04804385 1.46676825 0.80266597E-05 0.29500000E+04 0.99999540 9.91909339 1.46682384 0.68037511E-05 0.30000000E+04 0.99999532 9.78997727 1.46688933 0.57920562E-05 0.30500000E+04 0.99999524 9.66069394 1.46695834 0.49512867E-05 0.31000000E+04 0.99999516 9.53124338 1.46703111 0.42495941E-05 0.31500000E+04 0.99999508 9.40162734 1.46711676 0.36615441E-05 0.32000000E+04 0.99999501 9.27184974 1.46720425 0.31667517E-05 0.32500000E+04 0.99999493 9.14191703 1.46728802 0.27488118E-05 0.33000000E+04 0.99999485 9.01183862 1.46737471 0.23944514E-05 0.33500000E+04 0.99999477 8.88162737 1.46747920 0.20928726E-05 0.34000000E+04 0.99999469 8.75130004 1.46759568 0.18352613E-05 0.34500000E+04 0.99999461 8.62087787 1.46772608 0.16144204E-05 0.35000000E+04 0.99999453 8.49038710 1.46788145 0.14244727E-05 0.35500000E+04 0.99999444 8.35985956 1.46805208 0.12603633E-05 0.36000000E+04 0.99999436 8.22933331 1.46823715 0.11185713E-05 0.36500000E+04 0.99999428 8.09885317 1.46844866 0.99549299E-06 0.37000000E+04 0.99999420 7.96847136 1.46870333 0.88830794E-06 0.37500000E+04 0.99999411 7.83824811 1.46899924 0.79466562E-06 0.38000000E+04 0.99999403 7.70825209 1.46934177 0.71262552E-06 0.38500000E+04 0.99999394 7.57856104 1.46974514 0.64058100E-06 0.39000000E+04 0.99999385 7.44926207 1.47020463 0.57717909E-06 0.39500000E+04 0.99999377 7.32045207 1.47072358 0.52105597E-06 0.40000000E+04 0.99999367 7.19223794 1.47131979 0.47163160E-06 0.40500000E+04 0.99999358 7.06473667 1.47200980 0.42783498E-06 0.41000000E+04 0.99999348 6.93807537 1.47279463 0.38892152E-06 0.41500000E+04 0.99999338 6.81239109 1.47367740 0.35424094E-06 0.42000000E+04 0.99999326 6.68783052 1.47467000 0.32323730E-06 0.42500000E+04 0.99999313 6.56454960 1.47576506 0.29546091E-06 0.43000000E+04 0.99999298 6.44271287 1.47695883 0.27056443E-06 0.43500000E+04 0.99999279 6.32249282 1.47826180 0.24807139E-06 0.44000000E+04 0.99999257 6.20406902 1.47967595 0.22810723E-06 0.44500000E+04 0.99999228 6.08762712 1.48119010 0.21018042E-06 0.45000000E+04 0.99999192 5.97335784 1.48278997 0.19400147E-06 0.45500000E+04 0.99999146 5.86145576 1.48446891 0.17931948E-06 0.46000000E+04 0.99999087 5.75211822 1.48620275 0.16594670E-06 0.46500000E+04 0.99999011 5.64554403 1.48796893 0.15375091E-06 0.47000000E+04 0.99998916 5.54193222 1.48975800 0.14262997E-06 0.47500000E+04 0.99998798 5.44148082 1.49155283 0.13249183E-06 0.48000000E+04 0.99998653 5.34438547 1.49332844 0.12325090E-06 0.48500000E+04 0.99998477 5.25083823 1.49505971 0.11483193E-06 0.49000000E+04 0.99998266 5.16102619 1.49673205 0.10716722E-06 0.49500000E+04 0.99998019 5.07513022 1.49832423 0.99981077E-07 0.50000000E+04 0.99997733 4.99332376 1.49981991 0.93610953E-07 0.50500000E+04 0.99997407 4.91577164 1.50121640 0.87764951E-07 0.51000000E+04 0.99997043 4.84262899 1.50250634 0.82364130E-07 0.51500000E+04 0.99996644 4.77404051 1.50367359 0.77349877E-07 0.52000000E+04 0.99996212 4.71013980 1.50469892 0.72687674E-07 0.52500000E+04 0.99995755 4.65104903 1.50556621 0.68358197E-07 0.53000000E+04 0.99995278 4.59687875 1.50625590 0.64344980E-07 0.53500000E+04 0.99994789 4.54772776 1.50675467 0.60630439E-07 0.54000000E+04 0.99994297 4.50368278 1.50706777 0.57195421E-07 0.54500000E+04 0.99993810 4.46481805 1.50720857 0.54020855E-07 0.55000000E+04 0.99993335 4.43119473 1.50719361 0.51088623E-07 0.55500000E+04 0.99992879 4.40286027 1.50704145 0.48186119E-07 0.56000000E+04 0.99992448 4.37984804 1.50676659 0.45669184E-07 0.56500000E+04 0.99992046 4.36217716 1.50637076 0.43325417E-07 0.57000000E+04 0.99991675 4.34985284 1.50584627 0.41130893E-07 0.57500000E+04 0.99991337 4.34286683 1.50518992 0.39077031E-07 0.58000000E+04 0.99991032 4.34119810 1.50440510 0.37154006E-07 0.58500000E+04 0.99990759 4.34481332 1.50350602 0.35343908E-07 0.59000000E+04 0.99990516 4.35366717 1.50251948 0.33683792E-07 0.59500000E+04 0.99990300 4.36770259 1.50147601 0.32142467E-07 0.60000000E+04 0.99990110 4.38685098 1.50039689 0.30640891E-07 0.60500000E+04 0.99989941 4.41103260 1.49928807 0.29227746E-07 0.61000000E+04 0.99989792 4.44015723 1.49814660 0.27889839E-07 0.61500000E+04 0.99989659 4.47412501 1.49696626 0.26594585E-07 0.62000000E+04 0.99989541 4.51282739 1.49574750 0.25261353E-07 0.62500000E+04 0.99989435 4.55614802 1.49450475 0.24109927E-07 0.63000000E+04 0.99989339 4.60396356 1.49326174 0.22923754E-07 0.63500000E+04 0.99989253 4.65614436 1.49203935 0.21954051E-07 0.64000000E+04 0.99989174 4.71255511 1.49084674 0.21111743E-07 0.64500000E+04 0.99989102 4.77305558 1.48968188 0.20149036E-07 0.65000000E+04 0.99989037 4.83750144 1.48853626 0.19169347E-07 0.65500000E+04 0.99988977 4.90574512 1.48740422 0.18547225E-07 0.66000000E+04 0.99988921 4.97763676 1.48629076 0.18351909E-07 0.66500000E+04 0.99988870 5.05302504 1.48520948 0.17424050E-07 0.67000000E+04 0.99988823 5.13175789 1.48417352 0.15803557E-07 0.67500000E+04 0.99988779 5.21368319 1.48318801 0.16807524E-07 0.68000000E+04 0.99988738 5.29864930 1.48224887 0.20614210E-07 0.68500000E+04 0.99988699 5.38650569 1.48134712 0.20892379E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16700000E+02 0.69000000E+04 0.99988663 5.47710346 1.48047636 0.22202045E-07 0.69500000E+04 0.99988629 5.57029595 1.47963845 0.39968245E-07 0.70000000E+04 0.99988597 5.66593927 1.47884140 0.72438017E-07 0.70500000E+04 0.99988565 5.76389269 1.47809214 0.10533263E-06 0.71000000E+04 0.99988534 5.86401906 1.47739096 0.16090148E-06 0.71500000E+04 0.99988502 5.96618505 1.47673158 0.28927699E-06 0.72000000E+04 0.99988469 6.07026141 1.47610535 0.49814953E-06 0.72500000E+04 0.99988433 6.17612321 1.47550738 0.76889122E-06 0.73000000E+04 0.99988391 6.28364996 1.47493969 0.11625119E-05 0.73500000E+04 0.99988341 6.39272583 1.47440821 0.18112256E-05 0.74000000E+04 0.99988279 6.50323971 1.47391638 0.27791839E-05 0.74500000E+04 0.99988197 6.61508525 1.47346132 0.40615112E-05 0.75000000E+04 0.99988088 6.72816084 1.47303543 0.57800083E-05 0.75500000E+04 0.99987941 6.84236955 1.47263114 0.82409483E-05 0.76000000E+04 0.99987740 6.95761907 1.47224574 0.11711980E-04 0.76500000E+04 0.99987467 7.07382156 1.47188268 0.16304767E-04 0.77000000E+04 0.99987096 7.19089355 1.47154739 0.22244543E-04 0.77500000E+04 0.99986597 7.30875578 1.47124139 0.30145839E-04 0.78000000E+04 0.99985932 7.42733301 1.47095995 0.40821945E-04 0.78500000E+04 0.99985052 7.54655379 1.47069510 0.54894022E-04 0.79000000E+04 0.99983900 7.66635025 1.47044075 0.72861106E-04 0.79500000E+04 0.99982407 7.78665783 1.47019660 0.95605734E-04 0.80000000E+04 0.99980488 7.90741504 1.46996763 0.12455042E-03 0.80500000E+04 0.99978044 8.02856313 1.46975911 0.16108933E-03 0.81000000E+04 0.99974956 8.15004585 1.46957129 0.20596539E-03 0.81500000E+04 0.99971084 8.27180902 1.46939820 0.25935745E-03 0.82000000E+04 0.99966263 8.39380019 1.46923209 0.32138716E-03 0.82500000E+04 0.99960293 8.51596814 1.46906869 0.39210983E-03 0.83000000E+04 0.99952941 8.63826233 1.46890990 0.47074404E-03 0.83500000E+04 0.99943926 8.76063231 1.46876188 0.55499530E-03 0.84000000E+04 0.99932910 8.88302691 1.46862948 0.64126609E-03 0.84500000E+04 0.99919487 9.00539347 1.46851162 0.72547680E-03 0.85000000E+04 0.99903172 9.12767696 1.46840144 0.80362707E-03 0.85500000E+04 0.99883378 9.24981905 1.46829182 0.87179264E-03 0.86000000E+04 0.99859413 9.37175732 1.46818049 0.92612761E-03 0.86500000E+04 0.99830454 9.49342454 1.46807126 0.96340315E-03 0.87000000E+04 0.99795544 9.61474819 1.46797097 0.98189617E-03 0.87500000E+04 0.99753583 9.73565028 1.46788367 0.98197909E-03 0.88000000E+04 0.99703322 9.85604750 1.46780675 0.96610553E-03 0.88500000E+04 0.99643368 9.97585173 1.46773265 0.93843663E-03 0.89000000E+04 0.99572193 10.09497092 1.46765509 0.90443420E-03 0.89500000E+04 0.99488147 10.21331023 1.46757374 0.87045859E-03 0.90000000E+04 0.99389478 10.33077348 1.46749398 0.84324220E-03 0.90500000E+04 0.99274356 10.44726457 1.46742295 0.82926771E-03 0.91000000E+04 0.99140894 10.56268905 1.46736367 0.83425954E-03 0.91500000E+04 0.98987178 10.67695549 1.46731206 0.86296623E-03 0.92000000E+04 0.98811289 10.78997671 1.46726003 0.91918045E-03 0.92500000E+04 0.98611327 10.90167084 1.46720217 0.10058881E-02 0.93000000E+04 0.98385430 11.01196202 1.46713972 0.11254562E-02 0.93500000E+04 0.98131796 11.12078092 1.46707921 0.12797980E-02 0.94000000E+04 0.97848692 11.22806499 1.46702788 0.14705201E-02 0.94500000E+04 0.97534472 11.33375851 1.46698777 0.16990538E-02 0.95000000E+04 0.97187581 11.43781245 1.46695361 0.19667447E-02 0.95500000E+04 0.96806567 11.54018433 1.46691692 0.22748715E-02 0.96000000E+04 0.96390087 11.64083795 1.46687292 0.26245214E-02 0.96500000E+04 0.95936918 11.73974322 1.46682385 0.30164086E-02 0.97000000E+04 0.95445962 11.83687604 1.46677697 0.34506974E-02 0.97500000E+04 0.94916259 11.93221829 1.46673956 0.39268685E-02 0.98000000E+04 0.94346998 12.02575785 1.46671311 0.44436885E-02 0.98500000E+04 0.93737525 12.11748873 1.46669176 0.49993507E-02 0.99000000E+04 0.93087355 12.20741110 1.46666701 0.55917352E-02 0.99500000E+04 0.92396172 12.29553137 1.46663438 0.62186776E-02 0.10000000E+05 0.91663841 12.38186206 1.46659642 0.68781048E-02 0.10050000E+05 0.90890400 12.46642162 1.46656046 0.75680981E-02 0.10100000E+05 0.90076064 12.54923414 1.46653354 0.82868933E-02 0.10150000E+05 0.89221217 12.63032895 1.46651677 0.90328247E-02 0.10200000E+05 0.88326413 12.70974018 1.46650406 0.98042258E-02 0.10250000E+05 0.87392370 12.78750635 1.46648714 0.10599374E-01 0.10300000E+05 0.86419963 12.86366986 1.46646199 0.11416417E-01 0.10350000E+05 0.85410227 12.93827660 1.46643169 0.12253293E-01 0.10400000E+05 0.84364346 13.01137552 1.46640396 0.13107629E-01 0.10450000E+05 0.83283651 13.08301814 1.46638594 0.13976798E-01 0.10500000E+05 0.82169610 13.15325820 1.46637833 0.14858078E-01 0.10550000E+05 0.81023820 13.22215115 1.46637393 0.15748826E-01 0.10600000E+05 0.79847996 13.28975386 1.46636330 0.16646591E-01 0.10650000E+05 0.78643967 13.35612427 1.46634177 0.17549125E-01 0.10700000E+05 0.77413661 13.42132123 1.46631297 0.18454160E-01 0.10750000E+05 0.76159099 13.48540434 1.46628670 0.19359120E-01 0.10800000E+05 0.74882387 13.54843397 1.46627267 0.20260934E-01 0.10850000E+05 0.73585705 13.61047125 1.46627286 0.21156086E-01 0.10900000E+05 0.72271296 13.67157815 1.46627878 0.22040791E-01 0.10950000E+05 0.70941456 13.73181741 1.46627771 0.22911285E-01 0.11000000E+05 0.69598521 13.79125252 1.46626156 0.23764175E-01 0.11050000E+05 0.68244850 13.84994755 1.46623245 0.24596577E-01 0.11100000E+05 0.66882815 13.90796701 1.46620206 0.25405950E-01 0.11150000E+05 0.65514783 13.96537557 1.46618432 0.26189872E-01 0.11200000E+05 0.64143105 14.02223788 1.46618515 0.26945843E-01 0.11250000E+05 0.62770105 14.07861834 1.46619751 0.27671198E-01 0.11300000E+05 0.61398063 14.13458093 1.46620693 0.28363161E-01 0.11350000E+05 0.60029208 14.19018899 1.46620122 0.29019091E-01 0.11400000E+05 0.58665705 14.24550512 1.46617795 0.29636712E-01 0.11450000E+05 0.57309647 14.30059093 1.46614655 0.30214130E-01 0.11500000E+05 0.55963044 14.35550692 1.46612242 0.30749730E-01 0.11550000E+05 0.54627815 14.41031223 1.46611571 0.31242143E-01 0.11600000E+05 0.53305777 14.46506440 1.46612445 0.31690205E-01 0.11650000E+05 0.51998644 14.51981914 1.46613772 0.32092953E-01 0.11700000E+05 0.50708016 14.57463007 1.46614264 0.32449713E-01 0.11750000E+05 0.49435378 14.62954839 1.46613164 0.32760245E-01 0.11800000E+05 0.48182093 14.68462261 1.46610802 0.33024758E-01 0.11850000E+05 0.46949403 14.73989820 1.46608343 0.33243797E-01 0.11900000E+05 0.45738424 14.79541727 1.46606864 0.33418097E-01 0.11950000E+05 0.44550146 14.85121819 1.46606681 0.33548487E-01 0.12000000E+05 0.43385436 14.90733531 1.46607400 0.33635838E-01 0.12050000E+05 0.42245034 14.96379856 1.46608145 0.33681148E-01 0.12100000E+05 0.41129561 15.02063320 1.46608045 0.33685650E-01 0.12150000E+05 0.40039517 15.07785953 1.46606938 0.33650843E-01 0.12200000E+05 0.38975288 15.13549262 1.46605362 0.33578351E-01 0.12250000E+05 0.37937151 15.19354218 1.46603923 0.33469775E-01 0.12300000E+05 0.36925275 15.25201232 1.46602967 0.33326647E-01 0.12350000E+05 0.35939730 15.31090153 1.46602622 0.33150500E-01 0.12400000E+05 0.34980493 15.37020263 1.46602641 0.32942930E-01 0.12450000E+05 0.34047453 15.42990279 1.46602565 0.32705639E-01 0.12500000E+05 0.33140416 15.48998365 1.46602271 0.32440402E-01 0.12550000E+05 0.32259115 15.55042147 1.46601871 0.32148980E-01 0.12600000E+05 0.31403213 15.61118736 1.46601298 0.31833040E-01 0.12650000E+05 0.30572311 15.67224750 1.46600474 0.31494143E-01 0.12700000E+05 0.29765957 15.73356347 1.46599559 0.31133785E-01 0.12750000E+05 0.28983647 15.79509259 1.46598670 0.30753423E-01 0.12800000E+05 0.28224835 15.85678835 1.46597873 0.30354501E-01 0.12850000E+05 0.27488938 15.91860082 1.46597486 0.29938472E-01 0.12900000E+05 0.26775343 15.98047722 1.46597646 0.29506757E-01 0.12950000E+05 0.26083413 16.04236241 1.46597919 0.29060680E-01 0.13000000E+05 0.25412490 16.10419951 1.46597806 0.28601445E-01 0.13050000E+05 0.24761904 16.16593039 1.46597178 0.28130152E-01 0.13100000E+05 0.24130974 16.22749629 1.46596033 0.27647848E-01 0.13150000E+05 0.23519017 16.28883834 1.46594608 0.27155586E-01 0.13200000E+05 0.22925348 16.34989807 1.46593605 0.26654449E-01 0.13250000E+05 0.22349288 16.41061792 1.46593478 0.26145526E-01 0.13300000E+05 0.21790163 16.47094171 1.46593919 0.25629872E-01 0.13350000E+05 0.21247311 16.53081507 1.46594422 0.25108490E-01 0.13400000E+05 0.20720083 16.59018585 1.46594578 0.24582342E-01 0.13450000E+05 0.20207847 16.64900444 1.46593927 0.24052371E-01 0.13500000E+05 0.19709986 16.70722410 1.46592414 0.23519530E-01 0.13550000E+05 0.19225907 16.76480121 1.46590848 0.22984796E-01 0.13600000E+05 0.18755035 16.82169545 1.46590028 0.22449159E-01 0.13650000E+05 0.18296818 16.87786997 1.46590081 0.21913594E-01 0.13700000E+05 0.17850729 16.93329147 1.46590815 0.21379036E-01 0.13750000E+05 0.17416262 16.98793026 1.46591692 0.20846357E-01 0.13800000E+05 0.16992937 17.04176023 1.46591760 0.20316359E-01 0.13850000E+05 0.16580298 17.09475879 1.46590559 0.19789774E-01 0.13900000E+05 0.16177914 17.14690679 1.46588829 0.19267298E-01 0.13950000E+05 0.15785374 17.19818837 1.46587528 0.18749608E-01 0.14000000E+05 0.15402294 17.24859083 1.46587103 0.18237341E-01 0.14050000E+05 0.15028312 17.29810440 1.46587701 0.17731086E-01 0.14100000E+05 0.14663086 17.34672209 1.46588834 0.17231372E-01 0.14150000E+05 0.14306297 17.39443947 1.46589343 0.16738662E-01 0.14200000E+05 0.13957645 17.44125441 1.46588586 0.16253368E-01 0.14250000E+05 0.13616851 17.48716691 1.46587166 0.15775868E-01 0.14300000E+05 0.13283651 17.53217887 1.46585892 0.15306512E-01 0.14350000E+05 0.12957803 17.57629387 1.46585205 0.14845614E-01 0.14400000E+05 0.12639075 17.61951693 1.46585457 0.14393452E-01 0.14450000E+05 0.12327256 17.66185442 1.46586349 0.13950269E-01 0.14500000E+05 0.12022146 17.70331377 1.46586857 0.13516265E-01 0.14550000E+05 0.11723557 17.74390339 1.46586459 0.13091603E-01 0.14600000E+05 0.11431316 17.78363249 1.46585631 0.12676417E-01 0.14650000E+05 0.11145259 17.82251094 1.46584805 0.12270815E-01 0.14700000E+05 0.10865232 17.86054913 1.46584150 0.11874880E-01 0.14750000E+05 0.10591092 17.89775792 1.46584072 0.11488657E-01 0.14800000E+05 0.10322704 17.93414848 1.46584480 0.11112160E-01 0.14850000E+05 0.10059939 17.96973222 1.46584671 0.10745373E-01 0.14900000E+05 0.09802678 18.00452073 1.46584426 0.10388254E-01 0.14950000E+05 0.09550805 18.03852573 1.46584149 0.10040743E-01 0.15000000E+05 0.09304213 18.07175901 1.46583877 0.97027514E-02 0.15050000E+05 0.09062799 18.10423236 1.46583461 0.93741786E-02 0.15100000E+05 0.08826466 18.13595760 1.46583278 0.90549080E-02 0.15150000E+05 0.08595120 18.16694653 1.46583319 0.87448143E-02 0.15200000E+05 0.08368672 18.19721090 1.46583123 0.84437585E-02 0.15250000E+05 0.08147037 18.22676246 1.46582786 0.81515885E-02 0.15300000E+05 0.07930134 18.25561290 1.46582753 0.78681522E-02 0.15350000E+05 0.07717884 18.28377391 1.46582849 0.75932978E-02 0.15400000E+05 0.07510212 18.31125716 1.46582756 0.73268686E-02 0.15450000E+05 0.07307047 18.33807431 1.46582764 0.70686968E-02 0.15500000E+05 0.07108317 18.36423705 1.46582733 0.68186113E-02 0.15550000E+05 0.06913956 18.38975710 1.46582251 0.65764494E-02 0.15600000E+05 0.06723897 18.41464619 1.46581681 0.63420498E-02 0.15650000E+05 0.06538078 18.43891612 1.46581596 0.61152433E-02 0.15700000E+05 0.06356437 18.46257873 1.46581797 0.58958529E-02 0.15750000E+05 0.06178913 18.48564592 1.46581958 0.56837059E-02 0.15800000E+05 0.06005447 18.50812965 1.46582274 0.54786395E-02 0.15850000E+05 0.05835980 18.53004190 1.46582369 0.52804865E-02 0.15900000E+05 0.05670456 18.55139472 1.46581779 0.50890657E-02 0.15950000E+05 0.05508817 18.57220015 1.46581059 0.49041871E-02 0.16000000E+05 0.05351008 18.59247028 1.46580863 0.47256685E-02 0.16050000E+05 0.05196972 18.61221715 1.46580997 0.45533423E-02 0.16100000E+05 0.05046654 18.63145279 1.46581227 0.43870398E-02 0.16150000E+05 0.04899998 18.65018918 1.46581721 0.42265787E-02 0.16200000E+05 0.04756949 18.66843819 1.46581920 0.40717704E-02 0.16250000E+05 0.04617451 18.68621163 1.46581351 0.39224399E-02 0.16300000E+05 0.04481448 18.70352116 1.46580710 0.37784289E-02 0.16350000E+05 0.04348883 18.72037830 1.46580558 0.36395767E-02 0.16400000E+05 0.04219700 18.73679440 1.46580621 0.35057092E-02 0.16450000E+05 0.04093843 18.75278063 1.46580780 0.33766499E-02 0.16500000E+05 0.03971254 18.76834795 1.46581223 0.32522387E-02 0.16550000E+05 0.03851876 18.78350711 1.46581331 0.31323306E-02 0.16600000E+05 0.03735652 18.79826862 1.46580778 0.30167752E-02 0.16650000E+05 0.03622523 18.81264277 1.46580390 0.29054103E-02 0.16700000E+05 0.03512431 18.82663958 1.46580488 0.27980768E-02 0.16750000E+05 0.03405319 18.84026885 1.46580606 0.26946381E-02 0.16800000E+05 0.03301127 18.85354010 1.46580694 0.25949759E-02 0.16850000E+05 0.03199799 18.86646261 1.46580936 0.24989690E-02 0.16900000E+05 0.03101274 18.87904540 1.46580757 0.24064842E-02 0.16950000E+05 0.03005496 18.89129722 1.46580131 0.23173867E-02 0.17000000E+05 0.02912406 18.90322661 1.46580017 0.22315565E-02 0.17050000E+05 0.02821946 18.91484185 1.46580431 0.21488873E-02 0.17100000E+05 0.02734059 18.92615096 1.46580710 0.20692765E-02 0.17150000E+05 0.02648686 18.93716175 1.46580829 0.19926204E-02 0.17200000E+05 0.02565773 18.94788181 1.46580891 0.19188163E-02 0.17250000E+05 0.02485260 18.95831849 1.46580384 0.18477645E-02 0.17300000E+05 0.02407094 18.96847895 1.46579627 0.17793653E-02 0.17350000E+05 0.02331218 18.97837015 1.46579678 0.17135199E-02 0.17400000E+05 0.02257577 18.98799888 1.46580298 0.16501353E-02 0.17450000E+05 0.02186116 18.99737170 1.46580730 0.15891253E-02 0.17500000E+05 0.02116783 19.00649504 1.46580971 0.15304069E-02 0.17550000E+05 0.02049523 19.01537514 1.46580972 0.14738993E-02 0.17600000E+05 0.01984285 19.02401807 1.46580258 0.14195268E-02 0.17650000E+05 0.01921017 19.03242976 1.46579422 0.13672177E-02 0.17700000E+05 0.01859668 19.04061598 1.46579532 0.13168959E-02 0.17750000E+05 0.01800188 19.04858236 1.46580167 0.12684780E-02 0.17800000E+05 0.01742527 19.05633435 1.46580622 0.12218822E-02 0.17850000E+05 0.01686637 19.06387730 1.46580974 0.11770413E-02 0.17900000E+05 0.01632470 19.07121638 1.46581014 0.11339033E-02 0.17950000E+05 0.01579980 19.07835666 1.46580296 0.10924163E-02 0.18000000E+05 0.01529120 19.08530305 1.46579539 0.10525170E-02 0.18050000E+05 0.01479846 19.09206033 1.46579676 0.10141322E-02 0.18100000E+05 0.01432112 19.09863314 1.46580151 0.97719189E-03 0.18150000E+05 0.01385876 19.10502600 1.46580453 0.94163922E-03 0.18200000E+05 0.01341096 19.11124330 1.46580822 0.90742759E-03 0.18250000E+05 0.01297729 19.11728934 1.46580948 0.87451015E-03 0.18300000E+05 0.01255735 19.12316829 1.46580412 0.84283383E-03 0.18350000E+05 0.01215074 19.12888421 1.46579907 0.81234519E-03 0.18400000E+05 0.01175707 19.13444103 1.46580083 0.78300052E-03 0.18450000E+05 0.01137597 19.13984257 1.46580293 0.75476560E-03 0.18500000E+05 0.01100705 19.14509249 1.46580311 0.72760325E-03 0.18550000E+05 0.01064996 19.15019439 1.46580598 0.70146280E-03 0.18600000E+05 0.01030435 19.15515173 1.46580802 0.67628624E-03 0.18650000E+05 0.00996986 19.15996788 1.46580556 0.65202568E-03 0.18700000E+05 0.00964616 19.16464608 1.46580424 0.62865271E-03 0.18750000E+05 0.00933292 19.16918947 1.46580672 0.60615064E-03 0.18800000E+05 0.00902983 19.17360109 1.46580587 0.58449967E-03 0.18850000E+05 0.00873656 19.17788385 1.46580257 0.56366999E-03 0.18900000E+05 0.00845283 19.18204059 1.46580368 0.54362470E-03 0.18950000E+05 0.00817832 19.18607404 1.46580616 0.52432514E-03 0.19000000E+05 0.00791275 19.18998686 1.46580717 0.50573439E-03 0.19050000E+05 0.00765585 19.19378160 1.46581046 0.48782052E-03 0.19100000E+05 0.00740734 19.19746072 1.46581409 0.47055913E-03 0.19150000E+05 0.00716696 19.20102659 1.46581042 0.45393101E-03 0.19200000E+05 0.00693445 19.20448149 1.46580319 0.43791589E-03 0.19250000E+05 0.00670955 19.20782767 1.46580154 0.42248954E-03 0.19300000E+05 0.00649204 19.21106727 1.46580396 0.40762898E-03 0.19350000E+05 0.00628166 19.21420239 1.46580889 0.39331921E-03 0.19400000E+05 0.00607820 19.21723502 1.46581755 0.37955116E-03 0.19450000E+05 0.00588143 19.22016705 1.46582307 0.36631165E-03 0.19500000E+05 0.00569113 19.22300031 1.46581702 0.35357614E-03 0.19550000E+05 0.00550710 19.22573657 1.46580536 0.34131211E-03 0.19600000E+05 0.00532913 19.22837755 1.46579978 0.32948805E-03 0.19650000E+05 0.00515702 19.23092492 1.46580149 0.31807858E-03 0.19700000E+05 0.00499059 19.23338032 1.46581038 0.30706464E-03 0.19750000E+05 0.00482966 19.23574533 1.46582496 0.29643494E-03 0.19800000E+05 0.00467403 19.23802148 1.46583351 0.28618957E-03 0.19850000E+05 0.00452354 19.24021025 1.46582609 0.27633758E-03 0.19900000E+05 0.00437802 19.24231310 1.46580996 0.26688366E-03 0.19950000E+05 0.00423730 19.24433147 1.46579947 0.25781311E-03 0.20000000E+05 0.00410123 19.24626679 1.46579922 0.24909086E-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 -0.011903 0.89865 2 0.1554312 -0.024287 0.34142 3 0.1597487 -0.021334 -0.19638 4 0.1640662 -0.007164 -0.72483 5 0.1683837 0.008352 -1.25133 6 0.1727013 0.015756 -1.77626 7 0.1770188 0.011721 -2.29196 8 0.1813363 0.000673 -2.78833 9 0.1856539 -0.008776 3.02189 10 0.1899714 -0.010129 2.56723 11 0.1942889 -0.003493 2.12046 12 0.1986065 0.005013 1.67323 13 0.2029240 0.008427 1.22597 14 0.2072415 0.004554 0.78813 15 0.2115591 -0.002525 0.36900 16 0.2158766 -0.006301 -0.03183 17 0.2201941 -0.003707 -0.42404 18 0.2245117 0.002228 -0.81770 19 0.2288292 0.005454 -1.21343 20 0.2331467 0.002909 -1.60113 21 0.2374643 -0.002411 -1.97143 22 0.2417818 -0.004654 -2.32681 23 0.2460993 -0.001476 -2.67894 24 0.2504169 0.003304 -3.03592 25 0.2547344 0.004056 2.89077 26 0.2590519 0.000009 2.54753 27 0.2633695 -0.003725 2.22102 28 0.2676870 -0.002460 1.90075 29 0.2720045 0.002029 1.57516 30 0.2763221 0.003725 1.24680 31 0.2806396 0.000376 0.92982 32 0.2849571 -0.003345 0.62997 33 0.2892746 -0.002248 0.33615 34 0.2935922 0.001987 0.03537 35 0.2979097 0.003148 -0.26870 36 0.3022272 -0.000428 -0.55988 37 0.3065448 -0.003304 -0.83425 38 0.3108623 -0.001128 -1.10656 39 0.3151798 0.002651 -1.38891 40 0.3194974 0.002101 -1.67147 41 0.3238149 -0.001824 -1.93682 42 0.3281324 -0.002776 -2.18866 43 0.3324500 0.000715 -2.44673 44 0.3367675 0.002819 -2.71595 45 0.3410850 0.000071 -2.97629 46 0.3454026 -0.002818 3.06700 47 0.3497201 -0.000966 2.83010 48 0.3540376 0.002313 2.57765 49 0.3583552 0.001286 2.32278 50 0.3626727 -0.002168 2.08958 51 0.3669902 -0.001917 1.86921 52 0.3713078 0.001470 1.63394 53 0.3756253 0.001804 1.38585 54 0.3799428 -0.001450 1.15697 55 0.3842604 -0.002245 0.94962 56 0.3885779 0.000821 0.73037 57 0.3928954 0.001948 0.48957 58 0.3972129 -0.000909 0.26438 59 0.4015305 -0.002221 0.06824 60 0.4058480 0.000477 -0.13699 61 0.4101655 0.001888 -0.37166 62 0.4144831 -0.000697 -0.59319 63 0.4188006 -0.002147 -0.77830 64 0.4231181 0.000326 -0.97196 65 0.4274357 0.001684 -1.20390 66 0.4317532 -0.000787 -1.42215 67 0.4360707 -0.002057 -1.59593 68 0.4403883 0.000376 -1.78261 69 0.4447058 0.001427 -2.01867 70 0.4490233 -0.001047 -2.23386 71 0.4533409 -0.001856 -2.39587 72 0.4576584 0.000647 -2.58446 73 0.4619759 0.001150 -2.83555 74 0.4662935 -0.001337 -3.04618 75 0.4706110 -0.001427 3.08440 76 0.4749285 0.001056 2.87420 77 0.4792461 0.000730 2.59504 78 0.4835636 -0.001633 2.39648 79 0.4878811 -0.000813 2.24121 80 0.4921987 0.001330 1.97356 81 0.4965162 -0.000027 1.67265 82 0.5008337 -0.001865 1.50151 83 0.5051512 -0.000064 1.30926 84 0.5094688 0.001206 0.96756 85 0.5137863 -0.001092 0.71400 86 0.5181038 -0.001748 0.57385 87 0.5224214 0.000789 0.31760 88 0.5267389 0.000563 0.00019 89 0.5310564 -0.002066 -0.14941 90 0.5353740 -0.000859 -0.28772 91 0.5396915 0.001581 -0.56304 92 0.5440090 -0.000593 -0.77061 93 0.5483266 -0.002367 -0.85664 ******************************************************************************** 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 0.9953574E+00 0.7051006E-02 0.4120256E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6242856E-01 0 13 2 -2 0.2364837E-03 0 17 2 -1 0.8889477E-02 0 22 2 0 0.1286800E-01 0 26 2 1 0.8298621E+00 0 30 2 2 0.7473254E-01 0 7 4 -4 0.9388015E-07 0 10 4 -3 0.1124279E-05 0 14 4 -2 0.5394403E-05 0 18 4 -1 0.2563707E-04 0 23 4 0 0.2080636E-03 0 27 4 1 0.5336948E-02 0 31 4 2 0.6675955E-03 0 34 4 3 0.9262993E-04 0 37 4 4 0.2780684E-05 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 0.1855434E-17 1 0.3403633E-01 2 0.2498981E-01 3 0.3308975E-02 4 0.9311200E-04 5 0.3144833E-06 6 0.2364206E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.4866483E-06 1 0.5574098E-04 2 0.1642688E-03 3 0.1475563E-04 4 0.6959847E-06 5 0.5357296E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3567090E-16 1 0.6359821E-02 2 0.2368578E-02 3 0.1570162E-03 4 0.3604212E-05 5 0.4575543E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.9020490E-18 1 0.9475497E-02 2 0.3055885E-02 3 0.3325996E-03 4 0.3903870E-05 5 0.1105223E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.4180213E+00 1 0.3719609E+00 2 0.3948073E-01 3 0.3967125E-03 4 0.2265802E-05 5 0.2432760E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1355953E-16 1 0.3895029E-01 2 0.3278034E-01 3 0.2963413E-02 4 0.3837070E-04 5 0.1259450E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1100901E-16 1 0.8773095E-08 2 0.1775087E-07 3 0.6565411E-07 4 0.1702068E-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 0.9191289E-16 1 0.2685521E-06 2 0.6986425E-06 3 0.1557344E-06 4 0.1350400E-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 0.6132847E-07 1 0.3125793E-05 2 0.2117404E-05 3 0.8564370E-07 4 0.4233041E-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 0.2540132E-16 1 0.1449104E-04 2 0.1080665E-04 3 0.3165214E-06 4 0.2285707E-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 0.3915089E-17 1 0.1463528E-03 2 0.5829581E-04 3 0.3399629E-05 4 0.1542955E-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 0.2683778E-02 1 0.2469465E-02 2 0.1819269E-03 3 0.1767027E-05 4 0.1050045E-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 0.6940852E-18 1 0.5786111E-03 2 0.8485855E-04 3 0.4104677E-05 4 0.2111670E-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 3 0 0.2616585E-16 1 0.8877007E-04 2 0.3152174E-05 3 0.7024677E-06 4 0.5223017E-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 4 0 0.9728399E-07 1 0.7468975E-06 2 0.1330396E-05 3 0.5965700E-06 4 0.9536783E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9953574 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.041203 average diffraction energy (ev) = 0.007051 the reaction probability = 0.4642597D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45789909D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1003456E+01 0.1221992E-01 0.4236928E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.7809711E-01 0 13 2 -2 0.9836134E-03 0 17 2 -1 0.1947533E-01 0 22 2 0 0.4331359E-01 0 26 2 1 0.7007414E+00 0 30 2 2 0.1360893E+00 0 7 4 -4 0.1793673E-06 0 10 4 -3 0.3036920E-05 0 14 4 -2 0.2477916E-04 0 18 4 -1 0.2809301E-03 0 23 4 0 0.1495062E-02 0 27 4 1 0.1818727E-01 0 31 4 2 0.4327730E-02 0 34 4 3 0.4280524E-03 0 37 4 4 0.8730050E-05 0 3 6 -6 0.2609097E-09 0 5 6 -5 0.9228152E-08 0 8 6 -4 0.5147859E-10 0 11 6 -3 0.4575832E-09 0 15 6 -2 0.1377376E-08 0 19 6 -1 0.5814815E-08 0 24 6 0 0.2045563E-07 0 28 6 1 0.9436214E-07 0 32 6 2 0.2663128E-07 0 35 6 3 0.1293794E-07 0 38 6 4 0.7157376E-08 0 40 6 5 0.8855978E-09 0 42 6 6 0.9661185E-10 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 0.1842498E-17 1 0.2752149E-01 2 0.3676776E-01 3 0.1295037E-01 4 0.8484640E-03 5 0.8912829E-05 6 0.1074201E-06 7 0.1848804E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.7869190E-06 1 0.1996091E-03 2 0.6633725E-03 3 0.1158935E-03 4 0.2776807E-05 5 0.1135055E-05 6 0.3950473E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.7968198E-15 1 0.1354182E-01 2 0.5291534E-02 3 0.6289090E-03 4 0.1250036E-04 5 0.4129148E-06 6 0.1550490E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3745387E-16 1 0.2700115E-01 2 0.1343397E-01 3 0.2761969E-02 4 0.1144746E-03 5 0.2002329E-05 6 0.2432196E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2511456E+00 1 0.3785502E+00 2 0.6987598E-01 3 0.1160021E-02 4 0.9271135E-05 5 0.2500706E-06 6 0.1193639E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1510305E-17 1 0.3107918E-01 2 0.8486897E-01 3 0.1945690E-01 4 0.6806914E-03 5 0.3566380E-05 6 0.2255387E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.9926306E-17 1 0.1531119E-08 2 0.4137126E-07 3 0.4856310E-07 4 0.8681096E-07 5 0.1090864E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5415433E-16 1 0.1818674E-05 2 0.1009103E-05 3 0.1056779E-06 4 0.7871941E-07 5 0.2474638E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2724028E-07 1 0.9553003E-05 2 0.1398215E-04 3 0.1109156E-05 4 0.1040446E-06 5 0.3557573E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.7071282E-16 1 0.1180111E-03 2 0.1540995E-03 3 0.6451304E-05 4 0.2341252E-05 5 0.2699496E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6381606E-17 1 0.8284925E-03 2 0.6371043E-03 3 0.2922616E-04 4 0.2345653E-06 5 0.4173143E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.7454797E-02 1 0.9305745E-02 2 0.1394045E-02 3 0.3236093E-04 4 0.3112069E-06 5 0.6788220E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1156406E-17 1 0.3215929E-02 2 0.1078309E-02 3 0.3294591E-04 4 0.5415417E-06 5 0.4432509E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4669363E-17 1 0.3665018E-03 2 0.5039623E-04 3 0.1068888E-04 4 0.4322685E-06 5 0.3329166E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1401830E-06 1 0.2515410E-05 2 0.5141648E-05 3 0.5395116E-06 4 0.3885197E-06 5 0.4777215E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.6985797E-18 1 0.2609097E-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 -5 0 0.4591941E-08 1 0.4636211E-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 -4 0 0.6126814E-18 1 0.5147859E-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 0.7305278E-17 1 0.4575832E-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 -2 0 0.8162775E-09 1 0.5610988E-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 0.6014622E-16 1 0.5814815E-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 0 0 0.6275174E-18 1 0.2045563E-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 1 0 0.5381245E-07 1 0.4054969E-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 0.2540132E-17 1 0.2663128E-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 3 0 0.4476975E-16 1 0.1293794E-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 0.6743823E-09 1 0.6482994E-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 5 0 0.8843938E-17 1 0.8855978E-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 6 0 0.1083186E-17 1 0.9661185E-10 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0034563 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.042369 average diffraction energy (ev) = 0.012220 the reaction probability = -0.3456282D-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 0.9996544E+00 0.1955181E-01 0.4540912E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.8226955E-01 0 13 2 -2 0.3262204E-02 0 17 2 -1 0.3467876E-01 0 22 2 0 0.7374072E-01 0 26 2 1 0.5485934E+00 0 30 2 2 0.1999813E+00 0 7 4 -4 0.8969440E-06 0 10 4 -3 0.1038517E-04 0 14 4 -2 0.1839173E-03 0 18 4 -1 0.1957162E-02 0 23 4 0 0.5836095E-02 0 27 4 1 0.3457936E-01 0 31 4 2 0.1314444E-01 0 34 4 3 0.1370914E-02 0 37 4 4 0.2991341E-04 0 3 6 -6 0.3314272E-07 0 5 6 -5 0.8792062E-07 0 8 6 -4 0.4490480E-08 0 11 6 -3 0.2438175E-07 0 15 6 -2 0.5282478E-07 0 19 6 -1 0.2664455E-06 0 24 6 0 0.2189385E-05 0 28 6 1 0.8287912E-05 0 32 6 2 0.3405820E-05 0 35 6 3 0.8118687E-06 0 38 6 4 0.1237966E-06 0 40 6 5 0.1702851E-06 0 42 6 6 0.1220659E-07 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 0.4260493E-15 1 0.2669884E-01 2 0.2433196E-01 3 0.2658106E-01 4 0.4518429E-02 5 0.1386077E-03 6 0.6370415E-06 7 0.2042690E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1026059E-05 1 0.5783888E-03 2 0.2019298E-02 3 0.6261683E-03 4 0.3604454E-04 5 0.1092026E-05 6 0.1834856E-06 7 0.3009133E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1628730E-13 1 0.2412053E-01 2 0.8789186E-02 3 0.1687456E-02 4 0.8059142E-04 5 0.8103159E-06 6 0.1745964E-06 7 0.9812936E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3146117E-15 1 0.3806412E-01 2 0.2498621E-01 3 0.9573258E-02 4 0.1089248E-02 5 0.2776657E-04 6 0.1205825E-06 7 0.1583594E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1310126E+00 1 0.3278342E+00 2 0.8773381E-01 3 0.1952469E-02 4 0.5671972E-04 5 0.3368809E-05 6 0.2228245E-06 7 0.7196080E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2475625E-15 1 0.5984781E-02 2 0.1156733E+00 3 0.7173978E-01 4 0.6494558E-02 5 0.8855595E-04 6 0.3122527E-06 7 0.2226703E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1205280E-16 1 0.9750713E-07 2 0.3655478E-06 3 0.2313524E-06 4 0.1100754E-06 5 0.9232167E-07 6 0.1396123E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.9347763E-16 1 0.3423790E-05 2 0.6306748E-05 3 0.4736537E-06 4 0.1136453E-06 5 0.6715206E-07 6 0.1848785E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3582759E-07 1 0.4852117E-04 2 0.1194395E-03 3 0.1552149E-04 4 0.3453168E-06 5 0.5387112E-07 6 0.1818343E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1586621E-14 1 0.8033781E-03 2 0.1050276E-02 3 0.9895909E-04 4 0.4202572E-05 5 0.3460416E-06 6 0.3006314E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6171616E-16 1 0.2560947E-02 2 0.2967312E-02 3 0.3007690E-03 4 0.6968772E-05 5 0.9819948E-07 6 0.9911678E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1270880E-01 1 0.1779136E-01 2 0.3972847E-02 3 0.1059183E-03 4 0.3607244E-06 5 0.7903654E-07 6 0.4287929E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.3979657E-16 1 0.7740921E-02 2 0.4856739E-02 3 0.5310762E-03 4 0.1537689E-04 5 0.3264533E-06 6 0.6170419E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1404709E-15 1 0.1095486E-02 2 0.2335173E-03 3 0.3948192E-04 4 0.2223949E-05 5 0.2048842E-06 6 0.5194395E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.2421525E-06 1 0.8298080E-05 2 0.1845567E-04 3 0.2192024E-05 4 0.3728766E-06 5 0.3525105E-06 6 0.1048684E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3938782E-17 1 0.7245750E-09 2 0.3089309E-07 3 0.1525048E-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 -5 0 0.3418342E-07 1 0.3341480E-07 2 0.1614330E-07 3 0.4179105E-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 0.1194903E-17 1 0.7544266E-09 2 0.3022781E-08 3 0.7132724E-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 0.2352529E-17 1 0.6065812E-08 2 0.1584797E-07 3 0.2467971E-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 0.3814079E-08 1 0.4619247E-08 2 0.1476526E-07 3 0.2962619E-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 0.2979603E-16 1 0.1090077E-06 2 0.1353299E-06 3 0.2210785E-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 0.7977516E-17 1 0.2520368E-06 2 0.1845212E-05 3 0.9213656E-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 0.4519622E-05 1 0.2824302E-05 2 0.9060821E-06 3 0.3790554E-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 2 0 0.6634116E-17 1 0.2946884E-06 2 0.2987756E-05 3 0.1233761E-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 3 0 0.2287592E-16 1 0.3883367E-06 2 0.3809512E-06 3 0.4258080E-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 4 0 0.2129757E-08 1 0.5409035E-07 2 0.5287487E-07 3 0.1470161E-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 0.2973684E-17 1 0.9363195E-07 2 0.7490563E-07 3 0.1747470E-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 6 0 0.2077986E-17 1 0.1788072E-08 2 0.7584072E-08 3 0.2834446E-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 = 0.9996544 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.045409 average diffraction energy (ev) = 0.019552 the reaction probability = 0.3455619D-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 0.1000417E+01 0.2759256E-01 0.4829362E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.8735492E-01 0 13 2 -2 0.7462049E-02 0 17 2 -1 0.4889577E-01 0 22 2 0 0.7985847E-01 0 26 2 1 0.4424999E+00 0 30 2 2 0.2461734E+00 0 7 4 -4 0.3048997E-05 0 10 4 -3 0.5644962E-04 0 14 4 -2 0.1035154E-02 0 18 4 -1 0.7479775E-02 0 23 4 0 0.1275444E-01 0 27 4 1 0.4248098E-01 0 31 4 2 0.2093947E-01 0 34 4 3 0.3159906E-02 0 37 4 4 0.1220551E-03 0 3 6 -6 0.2241064E-07 0 5 6 -5 0.6767080E-07 0 8 6 -4 0.1403333E-07 0 11 6 -3 0.1304883E-06 0 15 6 -2 0.6129134E-06 0 19 6 -1 0.3585175E-05 0 24 6 0 0.1025565E-04 0 28 6 1 0.8992323E-04 0 32 6 2 0.3120459E-04 0 35 6 3 0.3881908E-05 0 38 6 4 0.6223607E-06 0 40 6 5 0.4769423E-06 0 42 6 6 0.1505757E-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 0.7851327E-14 1 0.3418986E-01 2 0.1044547E-01 3 0.2885295E-01 4 0.1284932E-01 5 0.1004743E-02 6 0.1250771E-04 7 0.7271365E-07 8 0.8757231E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1750197E-05 1 0.1263501E-02 2 0.3849740E-02 3 0.2083776E-02 4 0.2566664E-03 5 0.6414617E-05 6 0.1887444E-06 7 0.1248808E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1848732E-12 1 0.3534508E-01 2 0.1001816E-01 3 0.3233143E-02 4 0.2936544E-03 5 0.5475737E-05 6 0.1875469E-06 7 0.7199182E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2540282E-16 1 0.3441264E-01 2 0.2598017E-01 3 0.1528206E-01 4 0.3945968E-02 5 0.2356146E-03 6 0.1982151E-05 7 0.2423497E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.6007398E-01 1 0.2824043E+00 2 0.9814753E-01 3 0.1493183E-02 4 0.3516698E-03 5 0.2863214E-04 6 0.5579282E-06 7 0.2386767E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2179247E-14 1 0.8015899E-03 2 0.8136752E-01 3 0.1331402E+00 4 0.2974727E-01 5 0.1110237E-02 6 0.6542767E-05 7 0.4409378E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.7693472E-15 1 0.5163443E-06 2 0.1816324E-05 3 0.4611310E-06 4 0.1211697E-06 5 0.1167830E-06 6 0.1724544E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1143323E-14 1 0.1439270E-04 2 0.3717673E-04 3 0.4410471E-05 4 0.3830742E-06 5 0.3759908E-07 6 0.4904414E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1649697E-06 1 0.2362933E-03 2 0.6845009E-03 3 0.1072161E-03 4 0.6511754E-05 5 0.4352849E-06 6 0.3129229E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3622869E-13 1 0.3411802E-02 2 0.3624683E-02 3 0.4222750E-03 4 0.2039204E-04 5 0.5635943E-06 6 0.6024425E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5000028E-15 1 0.5621298E-02 2 0.6209042E-02 3 0.8617973E-03 4 0.6138895E-04 5 0.8671788E-06 6 0.4930471E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1644038E-01 1 0.1970836E-01 2 0.6138063E-02 3 0.1857999E-03 4 0.7649580E-05 5 0.7044513E-06 6 0.2677610E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2894700E-15 1 0.1091006E-01 2 0.7539256E-02 3 0.2263371E-02 4 0.2234849E-03 5 0.3230883E-05 6 0.6175664E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4459116E-14 1 0.2518794E-02 2 0.5082332E-03 3 0.1174138E-03 4 0.1418272E-04 5 0.1170994E-05 6 0.1115345E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.3210785E-06 1 0.3426773E-04 2 0.7781912E-04 3 0.7590506E-05 4 0.1048397E-05 5 0.9751184E-06 6 0.3317293E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.9229112E-17 1 0.2677172E-08 2 0.1958950E-08 3 0.1505201E-07 4 0.2722512E-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 0.2870886E-07 1 0.9779916E-09 2 0.1142141E-07 3 0.2000547E-07 4 0.6557067E-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 0.2177722E-16 1 0.2529266E-08 2 0.4037167E-08 3 0.3681693E-08 4 0.3785208E-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 0.3023513E-16 1 0.3358878E-07 2 0.2518100E-07 3 0.5497317E-07 4 0.1674539E-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 0.9511253E-08 1 0.1596031E-06 2 0.3431539E-06 3 0.7710097E-07 4 0.2354415E-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 0.1040523E-15 1 0.8809067E-06 2 0.2009112E-05 3 0.6689598E-06 4 0.2619681E-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 0.1860302E-17 1 0.6577362E-05 2 0.3084167E-05 3 0.5244603E-06 4 0.6966211E-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 0.3650829E-04 1 0.4697284E-04 2 0.6144667E-05 3 0.2683781E-06 4 0.2904525E-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 0.9989563E-17 1 0.2363776E-04 2 0.6303614E-05 3 0.1173618E-05 4 0.8960737E-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 0.2844052E-16 1 0.2441255E-05 2 0.7358941E-06 3 0.6231875E-06 4 0.8157143E-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 0.7700666E-07 1 0.2410289E-06 2 0.1723030E-06 3 0.1141486E-06 4 0.1787349E-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 5 0 0.1177229E-16 1 0.2523513E-07 2 0.2983307E-06 3 0.1331416E-06 4 0.2023495E-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 0.4462181E-16 1 0.1326754E-07 2 0.9834856E-07 3 0.3298805E-07 4 0.5971525E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0004167 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.048294 average diffraction energy (ev) = 0.027593 the reaction probability = -0.4166873D-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 0.1001952E+01 0.3508091E-01 0.5083618E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.8900349E-01 0 13 2 -2 0.1212897E-01 0 17 2 -1 0.5630658E-01 0 22 2 0 0.7104358E-01 0 26 2 1 0.3898153E+00 0 30 2 2 0.2701536E+00 0 7 4 -4 0.1218539E-04 0 10 4 -3 0.2460924E-03 0 14 4 -2 0.3444772E-02 0 18 4 -1 0.1809910E-01 0 23 4 0 0.1837168E-01 0 27 4 1 0.4096101E-01 0 31 4 2 0.2601319E-01 0 34 4 3 0.5051804E-02 0 37 4 4 0.4584279E-03 0 3 6 -6 0.2832721E-07 0 5 6 -5 0.1608140E-06 0 8 6 -4 0.5286785E-07 0 11 6 -3 0.5702740E-06 0 15 6 -2 0.9010279E-05 0 19 6 -1 0.4553876E-04 0 24 6 0 0.7501931E-04 0 28 6 1 0.4131635E-03 0 32 6 2 0.2524524E-03 0 35 6 3 0.4337301E-04 0 38 6 4 0.1428377E-05 0 40 6 5 0.1365630E-05 0 42 6 6 0.3794048E-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 0.2823963E-13 1 0.3434257E-01 2 0.8725238E-02 3 0.2080275E-01 4 0.2114528E-01 5 0.3865543E-02 6 0.1214376E-03 7 0.6712941E-06 8 0.7497437E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.2650895E-05 1 0.2239255E-02 2 0.4730432E-02 3 0.4175132E-02 4 0.9372528E-03 5 0.4374532E-04 6 0.4685545E-06 7 0.3127864E-07 8 0.3291810E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1357359E-11 1 0.4241519E-01 2 0.9109521E-02 3 0.4033731E-02 4 0.7172687E-03 5 0.3026495E-04 6 0.5316688E-06 7 0.6925870E-07 8 0.3385925E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.7007062E-14 1 0.2218888E-01 2 0.2600114E-01 3 0.1466799E-01 4 0.7125531E-02 5 0.1032755E-02 6 0.2703243E-04 7 0.2431105E-06 8 0.1879441E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2394000E-01 1 0.2438520E+00 2 0.1191438E+00 3 0.9195683E-03 4 0.1791673E-02 5 0.1650260E-03 6 0.3215729E-05 7 0.6281208E-07 8 0.1240643E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.7019641E-14 1 0.4611475E-02 2 0.4450585E-01 3 0.1444185E+00 4 0.7003581E-01 5 0.6481237E-02 6 0.1003297E-03 7 0.3934166E-06 8 0.1883129E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.4386114E-14 1 0.2738270E-05 2 0.5679118E-05 3 0.3203230E-05 4 0.4424255E-06 5 0.6485019E-07 6 0.5389850E-07 7 0.3593469E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1227739E-13 1 0.6466848E-04 2 0.1640927E-03 3 0.1627629E-04 4 0.8791236E-06 5 0.1295602E-06 6 0.3622772E-07 7 0.1002105E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3637752E-06 1 0.8617817E-03 2 0.2207068E-02 3 0.3407197E-03 4 0.3267023E-04 5 0.2128728E-05 6 0.3050951E-07 7 0.8724934E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4467286E-12 1 0.1024712E-01 2 0.6952683E-02 3 0.8353466E-03 4 0.6150364E-04 5 0.2325284E-05 6 0.1138433E-06 7 0.1239067E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1370409E-14 1 0.9366693E-02 2 0.7773589E-02 3 0.1078815E-02 4 0.1444339E-03 5 0.8090131E-05 6 0.5113090E-07 7 0.7573189E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2206446E-01 1 0.1280694E-01 2 0.5627520E-02 3 0.3654986E-03 4 0.8904454E-04 5 0.7413379E-05 6 0.1269416E-06 7 0.4672289E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1984277E-14 1 0.1492929E-01 2 0.6496541E-02 3 0.3550058E-02 4 0.9931931E-03 5 0.4363130E-04 6 0.4575542E-06 7 0.1239284E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2563399E-13 1 0.4509436E-02 2 0.3914082E-03 3 0.1130612E-03 4 0.3556284E-04 5 0.2070217E-05 6 0.2485091E-06 7 0.1677673E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.9985746E-07 1 0.1180606E-03 2 0.2909547E-03 3 0.4457012E-04 4 0.3734716E-05 5 0.9075269E-06 6 0.9807547E-07 7 0.2331442E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.9842471E-17 1 0.1412319E-07 2 0.4811560E-08 3 0.6099323E-08 4 0.2664490E-08 5 0.6286457E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.7895450E-07 1 0.4867512E-08 2 0.4926065E-07 3 0.1516990E-07 4 0.9367776E-08 5 0.3193701E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.6664281E-17 1 0.2685189E-07 2 0.6673501E-08 3 0.7325502E-08 4 0.6360769E-08 5 0.5656191E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1880105E-15 1 0.1937695E-06 2 0.2191873E-06 3 0.1228181E-06 4 0.2524451E-07 5 0.9254579E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2437379E-07 1 0.2138723E-05 2 0.5846479E-05 3 0.8870651E-06 4 0.1018522E-06 5 0.1178653E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1207838E-14 1 0.1758343E-04 2 0.2581863E-04 3 0.1864691E-05 4 0.2232307E-06 5 0.4877146E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1085643E-16 1 0.4689463E-04 2 0.2702795E-04 3 0.9754919E-06 4 0.1002338E-06 5 0.2100140E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1921847E-03 1 0.1965299E-03 2 0.2346708E-04 3 0.8026535E-06 4 0.1406269E-06 5 0.3851523E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1954043E-17 1 0.2147300E-03 2 0.3706743E-04 3 0.4813840E-06 4 0.1639549E-06 5 0.9696802E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1809930E-15 1 0.2996786E-04 2 0.1206479E-04 3 0.8667069E-06 4 0.4074822E-06 5 0.6617413E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.6631568E-07 1 0.4474788E-06 2 0.7145059E-06 3 0.1339621E-06 4 0.4239143E-07 5 0.2372341E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.8001858E-16 1 0.6183419E-06 2 0.5210817E-06 3 0.9840681E-07 4 0.9989990E-07 5 0.2789982E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7368694E-16 1 0.1007619E-06 2 0.1685652E-06 3 0.4553433E-07 4 0.5872229E-07 5 0.5821073E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0019524 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.050836 average diffraction energy (ev) = 0.035081 the reaction probability = -0.1952409D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43504195D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9988767E+00 0.4113235E-01 0.5458422E-01 1 0.1344092E-08 0.1410293E-01 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.8603105E-01 0 13 2 -2 0.1594200E-01 0 17 2 -1 0.5605048E-01 0 22 2 0 0.6172139E-01 0 26 2 1 0.3616037E+00 0 30 2 2 0.2720257E+00 0 7 4 -4 0.5375560E-04 0 10 4 -3 0.7488584E-03 0 14 4 -2 0.7531308E-02 0 18 4 -1 0.3203832E-01 0 23 4 0 0.1848283E-01 0 27 4 1 0.4355853E-01 0 31 4 2 0.3109307E-01 0 34 4 3 0.7450871E-02 0 37 4 4 0.1021063E-02 0 3 6 -6 0.4132498E-07 0 5 6 -5 0.2673602E-06 0 8 6 -4 0.3839664E-06 0 11 6 -3 0.7096028E-05 0 15 6 -2 0.8304904E-04 0 19 6 -1 0.2884510E-03 0 24 6 0 0.2908621E-03 0 28 6 1 0.1443221E-02 0 32 6 2 0.1138269E-02 0 35 6 3 0.2516676E-03 0 38 6 4 0.1662660E-04 0 40 6 5 0.2522189E-05 0 42 6 6 0.5330439E-06 0 1 8 -8 0.3836877E-10 0 2 8 -7 0.1812998E-09 0 4 8 -6 0.2787219E-09 0 6 8 -5 0.2510541E-08 0 9 8 -4 0.1559396E-08 0 12 8 -3 0.1665308E-08 0 16 8 -2 0.7814565E-08 0 20 8 -1 0.2610253E-07 0 25 8 0 0.1144469E-06 0 29 8 1 0.4273498E-06 0 33 8 2 0.9497514E-07 0 36 8 3 0.2851481E-07 0 39 8 4 0.1123813E-07 0 41 8 5 0.9063155E-08 0 43 8 6 0.7994241E-08 0 44 8 7 0.1379970E-07 0 45 8 8 0.9342199E-09 1 21 0 0 0.1344092E-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 0.7135395E-13 1 0.2526197E-01 2 0.1526954E-01 3 0.1248630E-01 4 0.2351394E-01 5 0.8811733E-02 6 0.6798877E-03 7 0.7666417E-05 8 0.7368089E-08 9 0.5717156E-09 v, j, mj = 0 2 -2 0 0.4267905E-05 1 0.3261447E-02 2 0.4441653E-02 3 0.6007685E-02 4 0.2007294E-02 5 0.2149797E-03 6 0.4581375E-05 7 0.8000443E-07 8 0.7280641E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.7215341E-11 1 0.4003792E-01 2 0.1121823E-01 3 0.3538161E-02 4 0.1118735E-02 5 0.1340242E-03 6 0.3312320E-05 7 0.7992481E-07 8 0.1711368E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.6393088E-13 1 0.9098256E-02 2 0.2967499E-01 3 0.1191756E-01 4 0.8288346E-02 5 0.2569355E-02 6 0.1716015E-03 7 0.1273143E-05 8 0.7686060E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5874390E-02 1 0.2110734E+00 2 0.1371834E+00 3 0.1831942E-02 4 0.4800153E-02 5 0.8191195E-03 6 0.2093261E-04 7 0.3395133E-06 8 0.4065284E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1913544E-13 1 0.6303100E-02 2 0.2970045E-01 3 0.1179443E+00 4 0.9757487E-01 5 0.1974218E-01 6 0.7564045E-03 7 0.4404894E-05 8 0.3512062E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1934528E-13 1 0.8442769E-05 2 0.2393430E-04 3 0.1775793E-04 4 0.3358649E-05 5 0.2048696E-06 6 0.4975585E-07 7 0.7316404E-08 8 0.7672178E-12 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.8453591E-13 1 0.2385357E-03 2 0.4934022E-03 3 0.1481010E-04 4 0.1655143E-05 5 0.4207344E-06 6 0.1912335E-07 7 0.1543137E-07 8 0.3413120E-11 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1570280E-05 1 0.2457340E-02 2 0.4439750E-02 3 0.5408874E-03 4 0.8447888E-04 5 0.7118664E-05 6 0.1511359E-06 7 0.1216237E-07 8 0.3320024E-11 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3261579E-11 1 0.2317675E-01 2 0.7626961E-02 3 0.1097370E-02 4 0.1281460E-03 5 0.8890359E-05 6 0.1838358E-06 7 0.1910821E-07 8 0.1621410E-10 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4047358E-14 1 0.1112666E-01 2 0.5885324E-02 3 0.1256518E-02 4 0.1822808E-03 5 0.3136357E-04 6 0.6595119E-06 7 0.2481026E-07 8 0.3621806E-10 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2987328E-01 1 0.7556138E-02 2 0.5132546E-02 3 0.5532483E-03 4 0.3856018E-03 5 0.5639556E-04 6 0.1295662E-05 7 0.1775905E-07 8 0.5351786E-11 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1062473E-13 1 0.2030532E-01 2 0.4629735E-02 3 0.3833666E-02 4 0.2059099E-02 5 0.2601032E-03 6 0.5103337E-05 7 0.4428584E-07 8 0.5372211E-11 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1288401E-12 1 0.6506412E-02 2 0.5723154E-03 3 0.3161903E-03 4 0.4841756E-04 5 0.7015880E-05 6 0.4582015E-06 7 0.6147852E-07 8 0.5662198E-11 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5983021E-06 1 0.2847148E-03 2 0.5477138E-03 3 0.1529797E-03 4 0.3229327E-04 5 0.2481555E-05 6 0.2647631E-06 7 0.1645012E-07 8 0.2051438E-11 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1806291E-15 1 0.1633905E-07 2 0.5720798E-08 3 0.8823071E-08 4 0.5322904E-08 5 0.4778061E-08 6 0.3410980E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1731615E-06 1 0.2901745E-07 2 0.2070058E-07 3 0.1934868E-07 4 0.1278733E-07 5 0.1174062E-07 6 0.6040629E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1244445E-15 1 0.1198205E-06 2 0.1448611E-06 3 0.6347123E-07 4 0.2657105E-07 5 0.2846488E-07 6 0.7776841E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1941525E-14 1 0.1102078E-05 2 0.4886355E-05 3 0.1025432E-05 4 0.6460664E-07 5 0.1636190E-07 6 0.1194146E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3186404E-07 1 0.1890934E-04 2 0.5701762E-04 3 0.6845452E-05 4 0.2007149E-06 5 0.3747831E-07 6 0.6575462E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2320338E-13 1 0.1339792E-03 2 0.1456787E-03 3 0.8502503E-05 4 0.2111619E-06 5 0.7139612E-07 6 0.7974741E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.8677122E-16 1 0.1824526E-03 2 0.1050381E-03 3 0.3264979E-05 4 0.8073551E-07 5 0.2196690E-07 6 0.3722744E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.7656758E-03 1 0.6051492E-03 2 0.7017651E-04 3 0.1942225E-05 4 0.2069803E-06 5 0.6750979E-07 6 0.2388806E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6776663E-16 1 0.1002874E-02 2 0.1335080E-03 3 0.1233874E-05 4 0.5693454E-06 5 0.7980542E-07 6 0.3399926E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2867928E-14 1 0.1866260E-03 2 0.6224325E-04 3 0.2248433E-05 4 0.3823000E-06 5 0.1617307E-06 6 0.5840177E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.7503024E-07 1 0.4478767E-05 2 0.1113643E-04 3 0.7084218E-06 4 0.1421661E-06 5 0.8197767E-07 6 0.3808898E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2190306E-15 1 0.1614798E-05 2 0.5651819E-06 3 0.1665113E-06 4 0.1112454E-06 5 0.5847994E-07 6 0.5972130E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.8238799E-15 1 0.1875797E-06 2 0.2141132E-06 3 0.6593888E-07 4 0.4238566E-07 5 0.2180019E-07 6 0.1226339E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.2555280E-11 1 0.2696235E-10 2 0.8851145E-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 0.7486375E-16 1 0.1260925E-09 2 0.5520716E-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 0.2001350E-17 1 0.8673579E-10 2 0.1919861E-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 -5 0 0.2264496E-09 1 0.1763421E-08 2 0.5206707E-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 -4 0 0.1375154E-16 1 0.1344725E-08 2 0.2146710E-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 0.1278122E-17 1 0.4058941E-09 2 0.1259414E-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 -2 0 0.3943610E-09 1 0.1548269E-08 2 0.5871935E-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 -1 0 0.1727661E-17 1 0.9614625E-08 2 0.1648790E-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 0 0 0.2238949E-16 1 0.5286322E-07 2 0.6158367E-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 0.2016109E-06 1 0.1994351E-06 2 0.2630389E-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 0.1168530E-16 1 0.7098002E-07 2 0.2399513E-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 0.7126804E-16 1 0.1090064E-07 2 0.1761417E-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 0.1142070E-08 1 0.4119958E-08 2 0.5976102E-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 5 0 0.3949316E-17 1 0.7277719E-08 2 0.1785436E-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 0.3129847E-17 1 0.5993276E-08 2 0.2000965E-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 0.3646012E-08 1 0.9360961E-08 2 0.7927300E-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 8 0 0.6863781E-17 1 0.3403259E-09 2 0.5938940E-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 0.7183128E-18 1 0.8658101E-09 2 0.4782821E-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 sum of the probabilities = 0.9988767 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.054584 average diffraction energy (ev) = 0.041132 the reaction probability = 0.1123278D-02 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 130584.0357 (a) ... Propagating the wavefunction 128477.3974 (b) Setup time 1869.2412 Saving the wave function for rerun 42.7838 Calculating averages 5.4846 Calculating and saving BK-coeffs 12.4582 Asymptotic analysis 2.5458 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 130409.9111 (a) ... FFTs along X and Y 5831.8571 Kinetic energy operation along Z 25968.6733 Kinetic energy operation along r 22136.6107 Potential energy multiplication 18277.4308 Legengre transforms 46877.1175 Shifting the wavefunction 4478.4986 Kinetic energy multiplications (xy) 656.6459 Absorbing the wavefunction 872.5838 Projection formalism 38.9672 Operations on specular grid 0.1688 ----------------------------------------------------- Sum 125138.5536 (b) ... Potential initialisation time 0.0000 Potential setup time 1833.9817 FFTs along X 3369.0218 FFTs along Y 2462.8353 Time spent on FGH for asympwf 0.4484 Ending date and time: Sat Jul 20 03:28:35 CEST 2019