Execution on Robert-Lucchese-4.local ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-07-19 10:05:03.209 (GMT -0700) Using 8 processors Current git commit sha-1 adec1bddd81ba154c6283fe14b2fbe8dddff789c ---------------------------------------------------------------------- + Start of Input Records # # input file for test15 # # CH4, T2^-1 photoionization # TestOut LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatEng 0.1 5.8 15.8 25.8 # list of scattering energies InitSym 'A1' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit 2 2 6 # Orbital occupation of initial state OrbOcc 2 2 5 # occupation of the orbital groups of target SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'T2' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy IPot 14.2 # ionization potentail Convert '/Users/lucchese/Applications/ePolyScat/tests/test15.g03' 'gaussian' GetBlms ExpOrb FileName 'MatrixElements' 'test15T2T1.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'T1' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon GetCro 'test15T2T1.idy' # FileName 'MatrixElements' 'test15T2T2.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'T2' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 PhIonN 5.8 10.0 3 GetCro 'test15T2T2.idy' # FileName 'MatrixElements' 'test15T2E.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'E' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 5.8 15.8 25.8 GetCro 'test15T2E.idy' # FileName 'MatrixElements' 'test15T2A1.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'A1' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 5.8 15.8 25.8 GetCro 'test15T2A1.idy' # # CatFiles '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' 'test15T2A1.idy' 'test15T2E.idy' 'test15T2T GetCro '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' FileName 'DumpOut' '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidy.dat' DumpIdy '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' 5.8 FileName 'DumpOut' '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidyall.dat' DumpIdyAll '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' # + End of input reached + Data Record TestOut - + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record FegeEng - 13.0 + Data Record ScatEng - 0.1 5.8 15.8 25.8 + Data Record InitSym - 'A1' + Data Record InitSpinDeg - 1 + Data Record OrbOccInit - 2 2 6 + Data Record OrbOcc - 2 2 5 + Data Record SpinDeg - 1 + Data Record TargSym - 'T2' + Data Record TargSpinDeg - 2 + Data Record IPot - 14.2 + Command Convert + '/Users/lucchese/Applications/ePolyScat/tests/test15.g03' 'gaussian' ---------------------------------------------------------------------- GaussianCnv - read input from Gaussian output ---------------------------------------------------------------------- Conversion using g03 Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772083000000 Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Command line = # HF/AUG-CC-PVQZ SCF=TIGHT 6D 10F GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 5 number already selected 0 Number of orbitals selected is 5 Highest orbital read in is = 5 Time Now = 0.0066 Delta time = 0.0066 End GaussianCnv Atoms found 5 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = 0.6254700000 0.6254700000 0.6254700000 Z = 1 ZS = 1 r = -0.6254700000 -0.6254700000 0.6254700000 Z = 1 ZS = 1 r = 0.6254700000 -0.6254700000 -0.6254700000 Z = 1 ZS = 1 r = -0.6254700000 0.6254700000 -0.6254700000 Maximum distance from expansion center is 1.0833458186 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group Td Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup D2 Time Now = 0.0074 Delta time = 0.0007 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 0.57735 0.57735 0.57735 1 1.08335 3 -0.57735 -0.57735 0.57735 1 1.08335 4 0.57735 -0.57735 -0.57735 1 1.08335 5 -0.57735 0.57735 -0.57735 1 1.08335 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 0.81650 -0.40825 -0.40825 3 0.81650 -0.40825 0.40825 4 0.81650 0.40825 0.40825 5 0.81650 0.40825 -0.40825 Computed default value of LMaxA = 13 Determining angular grid in GetAxMax LMax = 15 LMaxA = 13 LMaxAb = 30 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 -1 -1 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is Td LMax 15 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 8 11 14 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1 1 1 15 1 1 1 A2 1 2 7 1 1 1 E 1 3 20 1 1 1 E 2 4 20 1 1 1 T1 1 5 27 -1 -1 1 T1 2 6 27 -1 1 -1 T1 3 7 27 1 -1 -1 T2 1 8 36 -1 -1 1 T2 2 9 36 -1 1 -1 T2 3 10 36 1 -1 -1 Time Now = 0.1080 Delta time = 0.1007 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1 1 0( 1) 1( 1) 2( 1) 3( 2) 4( 3) 5( 3) 6( 4) 7( 5) 8( 6) 9( 7) 10( 8) 11( 9) 12( 11) 13( 12) A2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 2) 10( 3) 11( 3) 12( 4) 13( 5) E 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) 12( 14) 13( 16) E 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) 12( 14) 13( 16) T1 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T1 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T1 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T2 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) T2 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) T2 3 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2 LMax 30 The dimension of each irreducable representation is A ( 1) B1 ( 1) B2 ( 1) B3 ( 1) Abelian axes 1 1.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 3 0.000000 0.000000 1.000000 Symmetry operation directions 1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3 2 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 irep = 1 sym =A 1 eigs = 1 1 1 1 irep = 2 sym =B1 1 eigs = 1 1 -1 -1 irep = 3 sym =B2 1 eigs = 1 -1 -1 1 irep = 4 sym =B3 1 eigs = 1 -1 1 -1 Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 3 4 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A 1 1 241 1 1 1 B1 1 2 240 1 -1 -1 B2 1 3 240 -1 -1 1 B3 1 4 240 -1 1 -1 Time Now = 0.1104 Delta time = 0.0024 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 12.5498886709 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 12.54989 Angs Factors to determine step sizes in the various regions: In regions controlled by Gaussians (HFacGauss) = 10.0 In regions controlled by the wave length (HFacWave) = 10.0 Factor used to control the minimum exponent at each center (MinExpFac) = 300.0 Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV Maximum step size (MaxStep) = 12.54989 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.33980E+05 2 Center at = 1.08335 Angs Alpha Max = 0.30000E+03 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.28707E-03 0.00230 2 8 16 0.30604E-03 0.00474 3 8 24 0.37726E-03 0.00776 4 8 32 0.57239E-03 0.01234 5 8 40 0.91002E-03 0.01962 6 8 48 0.14468E-02 0.03120 7 8 56 0.23002E-02 0.04960 8 8 64 0.36571E-02 0.07886 9 8 72 0.58142E-02 0.12537 10 8 80 0.92438E-02 0.19932 11 8 88 0.11380E-01 0.29036 12 8 96 0.12337E-01 0.38905 13 8 104 0.11857E-01 0.48391 14 8 112 0.11284E-01 0.57418 15 8 120 0.11908E-01 0.66944 16 8 128 0.13884E-01 0.78051 17 8 136 0.13776E-01 0.89072 18 8 144 0.87733E-02 0.96090 19 8 152 0.55766E-02 1.00552 20 8 160 0.38388E-02 1.03623 21 8 168 0.32048E-02 1.06187 22 8 176 0.26851E-02 1.08335 23 8 184 0.30552E-02 1.10779 24 8 192 0.32571E-02 1.13384 25 8 200 0.40150E-02 1.16596 26 8 208 0.60918E-02 1.21470 27 8 216 0.96851E-02 1.29218 28 8 224 0.15398E-01 1.41536 29 8 232 0.24481E-01 1.61121 30 8 240 0.33415E-01 1.87853 31 8 248 0.38959E-01 2.19021 32 8 256 0.46359E-01 2.56107 33 8 264 0.58081E-01 3.02572 34 8 272 0.61727E-01 3.51954 35 8 280 0.64635E-01 4.03662 36 8 288 0.66998E-01 4.57261 37 8 296 0.68947E-01 5.12418 38 8 304 0.70575E-01 5.68878 39 8 312 0.71953E-01 6.26441 40 8 320 0.73130E-01 6.84945 41 8 328 0.74146E-01 7.44262 42 8 336 0.75030E-01 8.04286 43 8 344 0.75805E-01 8.64930 44 8 352 0.76489E-01 9.26121 45 8 360 0.77097E-01 9.87799 46 8 368 0.77640E-01 10.49911 47 8 376 0.78128E-01 11.12414 48 8 384 0.78569E-01 11.75269 49 8 392 0.78969E-01 12.38444 50 8 400 0.20681E-01 12.54989 Time Now = 0.2268 Delta time = 0.1164 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 15 Maximum scattering m (mmaxs) = 15 Maximum numerical integration l (lmaxi) = 30 Maximum numerical integration m (mmaxi) = 30 Maximum l to include in the asymptotic region (lmasym) = 13 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 13 Actual value of lmasym found = 13 Number of regions of the same l expansion (NAngReg) = 12 Angular regions 1 L = 2 from ( 1) 0.00029 to ( 7) 0.00201 2 L = 4 from ( 8) 0.00230 to ( 15) 0.00444 3 L = 5 from ( 16) 0.00474 to ( 31) 0.01177 4 L = 6 from ( 32) 0.01234 to ( 47) 0.02975 5 L = 7 from ( 48) 0.03120 to ( 55) 0.04730 6 L = 8 from ( 56) 0.04960 to ( 63) 0.07520 7 L = 9 from ( 64) 0.07886 to ( 71) 0.11955 8 L = 11 from ( 72) 0.12537 to ( 79) 0.19008 9 L = 12 from ( 80) 0.19932 to ( 87) 0.27898 10 L = 13 from ( 88) 0.29036 to ( 119) 0.65753 11 L = 15 from ( 120) 0.66944 to ( 240) 1.87853 12 L = 13 from ( 241) 1.91749 to ( 400) 12.54989 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 49 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 104 Proc id = 1 Last grid point = 144 Proc id = 2 Last grid point = 184 Proc id = 3 Last grid point = 224 Proc id = 4 Last grid point = 264 Proc id = 5 Last grid point = 312 Proc id = 6 Last grid point = 360 Proc id = 7 Last grid point = 400 Time Now = 0.2307 Delta time = 0.0038 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -11.203038 A1 1 at max irg = 64 r = 0.07886 2 Orig 2 Eng = -0.945017 A1 1 at max irg = 128 r = 0.78051 3 Orig 3 Eng = -0.546411 T2 1 at max irg = 152 r = 1.00552 4 Orig 4 Eng = -0.546411 T2 2 at max irg = 152 r = 1.00552 5 Orig 5 Eng = -0.546411 T2 3 at max irg = 152 r = 1.00552 Rotation coefficients for orbital 1 grp = 1 A1 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 A1 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 T2 1 1 -0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 4 grp = 3 T2 2 1 1.0000000000 2 0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 5 grp = 3 T2 3 1 0.0000000000 2 -0.0000000000 3 1.0000000000 Number of orbital groups and degeneracis are 3 1 1 3 Number of orbital groups and number of electrons when fully occupied 3 2 2 6 Time Now = 0.3632 Delta time = 0.1325 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 3 Orbital 1 of A1 1 symmetry normalization integral = 0.99999999 Orbital 2 of A1 1 symmetry normalization integral = 0.99997860 Orbital 3 of T2 1 symmetry normalization integral = 0.99997267 Time Now = 1.2636 Delta time = 0.9004 End ExpOrb + Command FileName + 'MatrixElements' 'test15T2T1.idy' 'REWIND' Opening file test15T2T1.idy at position REWIND + Data Record ScatSym - 'T2' + Data Record ScatContSym - 'T1' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 3 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - A1 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - A1 1 Set 3 has degeneracy 3 Orbital 1 is num 3 type = 8 name - T2 1 Orbital 2 is num 4 type = 9 name - T2 2 Orbital 3 is num 5 type = 10 name - T2 3 Orbital occupations by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 5 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Symmetry of the continuum orbital is T1 Symmetry of the total state is T2 Spin degeneracy of the total state is = 1 Symmetry of the target state is T2 Spin degeneracy of the target state is = 2 Symmetry of the initial state is A1 Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 6 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Open shell symmetry types 1 T2 iele = 5 2 T1 iele = 1 Use only configuration of type T2 Each irreducable representation is present the number of times indicated A2 ( 1) E ( 1) T1 ( 1) T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.50000 0.00000 1 2 3 4 5 11 2: 0.50000 0.00000 1 2 3 4 6 12 3: 0.50000 0.00000 1 2 4 5 6 8 4: -0.50000 0.00000 1 3 4 5 6 9 representation T2 component 2 fun 1 Symmeterized Function from AddNewShell 1: -0.50000 0.00000 1 2 3 4 5 10 2: 0.50000 -0.00000 1 2 3 5 6 12 3: 0.50000 0.00000 1 2 4 5 6 7 4: -0.50000 0.00000 2 3 4 5 6 9 representation T2 component 3 fun 1 Symmeterized Function from AddNewShell 1: -0.50000 0.00000 1 2 3 4 6 10 2: 0.50000 -0.00000 1 2 3 5 6 11 3: 0.50000 -0.00000 1 3 4 5 6 7 4: -0.50000 0.00000 2 3 4 5 6 8 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Direct product basis set Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 15 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 16 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 13 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 15 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 16 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 13 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 16 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 13 Closed shell target Time Now = 1.2685 Delta time = 0.0049 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.50000 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.50000 0.00000 1 2 3 4 5 6 7 8 10 16 3: 0.50000 0.00000 1 2 3 4 5 6 8 9 10 12 4: -0.50000 0.00000 1 2 3 4 5 7 8 9 10 13 Configuration 2 1: -0.50000 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.50000 -0.00000 1 2 3 4 5 6 7 9 10 16 3: 0.50000 0.00000 1 2 3 4 5 6 8 9 10 11 4: -0.50000 0.00000 1 2 3 4 6 7 8 9 10 13 Configuration 3 1: -0.50000 0.00000 1 2 3 4 5 6 7 8 10 14 2: 0.50000 -0.00000 1 2 3 4 5 6 7 9 10 15 3: 0.50000 -0.00000 1 2 3 4 5 7 8 9 10 11 4: -0.50000 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 15 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 16 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 13 Direct product Configuration Cont sym = 1 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 15 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 16 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 13 Direct product Configuration Cont sym = 1 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 16 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 13 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 4 Symmetry of target = 5 Symmetry of total states = 5 Total symmetry component = 1 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.70710678E+00 3 0.00000000E+00 0.70710678E+00 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 0.70710678E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 -0.70710678E+00 0.00000000E+00 0.00000000E+00 Total symmetry component = 3 Cont Target Component Comp 1 2 3 1 0.00000000E+00 -0.70710678E+00 0.00000000E+00 2 -0.70710678E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 One electron matrix elements between initial and final states 1: -1.000000000 0.000000000 < 6| 13> 2: -1.000000000 0.000000000 < 7| 12> Reduced formula list 3 3 2 -0.1000000000E+01 2 3 3 -0.1000000000E+01 Time Now = 1.2688 Delta time = 0.0004 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 2 Symmetry of the continuum orbital (iContSym) = 4 or T1 Symmetry of total final state (iTotalSym) = 5 or T2 Symmetry of the initial state (iInitSym) = 1 or A1 Symmetry of the ionized target state (iTargSym) = 5 or T2 List of unique symmetry types In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Unique dipole matrix type 1 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =A1 In the product of the symmetry types T2 A2 Each irreducable representation is present the number of times indicated T1 ( 1) In the product of the symmetry types T2 E Each irreducable representation is present the number of times indicated T1 ( 1) T2 ( 1) Unique dipole matrix type 2 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =E In the product of the symmetry types T2 T1 Each irreducable representation is present the number of times indicated A2 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 3 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T1 In the product of the symmetry types T2 T2 Each irreducable representation is present the number of times indicated A1 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 4 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T2 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Irreducible representation containing the dipole operator is T2 Number of different dipole operators in this representation is 1 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 3 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 3 goes to Total Sym component 3 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 1.00000000 0.00000000 sym comp = 2 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 3 coefficients = 0.00000000 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 3 Orb 4 Coef = -1.0000000000 2 Cont comp 2 Orb 5 Coef = -1.0000000000 Symmetry type to write out (SymTyp) =T1 Time Now = 10.4920 Delta time = 9.2231 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 9.00000000 Time Now = 10.4974 Delta time = 0.0054 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.90000000E+01 facnorm = 0.10000000E+01 Time Now = 10.5119 Delta time = 0.0145 Electronic part Time Now = 10.5127 Delta time = 0.0009 End StPot + Command PhIon + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 10.5275 Delta time = 0.0148 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 27 Number of asymptotic solutions on the right (NAsymR) = 15 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 10.5332 Delta time = 0.0057 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18433823E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18264687E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18104745E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.17960272E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 75 Final point in integration = 0.11284440E+04 Angstroms Last asymptotic region is special region for dipole potential Time Now = 30.4499 Delta time = 19.9167 End SolveHomo Final Dipole matrix ROW 1 ( 0.30057480E+00,-0.15823263E-01) ( 0.40207404E-02,-0.47626068E-02) ( 0.32150247E-03, 0.53909493E-05) ( 0.80992255E-05, 0.24965689E-05) (-0.55973629E-06, 0.84834425E-08) (-0.45591272E-06, 0.69468031E-07) ( 0.41608287E-08, 0.34961599E-08) (-0.39168117E-08,-0.74599663E-08) (-0.89937708E-10,-0.47605966E-10) ( 0.90521015E-09,-0.56028387E-10) ( 0.99742302E-11, 0.47341352E-12) ( 0.69686502E-11,-0.85547694E-11) ( 0.61666648E-13,-0.10137254E-14) ( 0.37886180E-13, 0.27651242E-14) (-0.18828023E-13,-0.12467116E-12) ROW 2 ( 0.13901346E+00,-0.73166070E-02) ( 0.17622755E-02,-0.22014356E-02) ( 0.14734442E-03, 0.90810646E-06) (-0.51870086E-05, 0.12053564E-05) (-0.74268434E-07, 0.97104345E-08) (-0.32884718E-07,-0.68896697E-07) (-0.85039954E-09, 0.51511469E-09) (-0.12020016E-08,-0.72191655E-09) (-0.42147878E-10,-0.13576827E-10) ( 0.22470678E-09, 0.17778034E-11) ( 0.28345901E-11, 0.29509671E-12) ( 0.22050124E-11,-0.21163390E-11) ( 0.18677540E-13, 0.14056668E-14) ( 0.96915683E-14, 0.34542385E-14) (-0.32932764E-15,-0.35762700E-13) MaxIter = 5 c.s. = 0.11002079 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17852067E-09 Time Now = 37.3795 Delta time = 6.9296 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.58000000E+01 eV ( 0.21314609E+00 AU) Time Now = 37.3970 Delta time = 0.0175 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 27 Number of asymptotic solutions on the right (NAsymR) = 15 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 37.4033 Delta time = 0.0063 Energy independent setup Compute solution for E = 5.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12169664E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12042791E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11922868E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11814652E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 193 Final point in integration = 0.40135444E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 85.2156 Delta time = 47.8123 End SolveHomo Final Dipole matrix ROW 1 ( 0.53801392E+00,-0.56413573E-01) ( 0.62934940E-01,-0.30351050E-01) ( 0.14348173E-02, 0.13706759E-02) (-0.94828207E-03, 0.69437200E-03) (-0.40249736E-04,-0.26835868E-04) ( 0.22223616E-04,-0.85349127E-04) (-0.10584147E-05,-0.12000185E-05) ( 0.56191917E-06, 0.11508682E-05) (-0.49172822E-06,-0.88734092E-07) ( 0.30105042E-05, 0.48378461E-06) ( 0.19384943E-06, 0.14688212E-07) ( 0.31653110E-06,-0.12189277E-07) ( 0.56234813E-08, 0.50021992E-09) (-0.62455219E-08, 0.21469458E-08) ( 0.12703949E-07,-0.31813783E-08) ROW 2 ( 0.33819797E+00,-0.35517154E-01) ( 0.40570867E-01,-0.19095869E-01) ( 0.10162300E-02, 0.89522333E-03) (-0.10397987E-02, 0.44657483E-03) ( 0.17113363E-04,-0.17285755E-04) ( 0.73185799E-04,-0.64375628E-04) (-0.51326891E-06,-0.14514031E-05) (-0.16701802E-05, 0.19151087E-05) (-0.12866976E-06,-0.92339891E-07) ( 0.58233778E-06, 0.42067775E-06) ( 0.48515653E-07, 0.15838080E-07) ( 0.92227528E-07, 0.24073282E-07) ( 0.14555371E-08, 0.43530920E-09) (-0.23387990E-08, 0.36905134E-09) ( 0.47995070E-08,-0.10228586E-10) MaxIter = 5 c.s. = 0.41518190 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.38145222E-09 Time Now = 92.3412 Delta time = 7.1255 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.15800000E+02 eV ( 0.58063935E+00 AU) Time Now = 92.3573 Delta time = 0.0161 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 27 Number of asymptotic solutions on the right (NAsymR) = 15 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 92.3632 Delta time = 0.0059 Energy independent setup Compute solution for E = 15.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10837894E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10669767E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10511851E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10370117E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 244 Final point in integration = 0.31112956E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 149.5831 Delta time = 57.2199 End SolveHomo Final Dipole matrix ROW 1 ( 0.46429548E+00,-0.97638641E-01) ( 0.90542233E-01,-0.41727537E-01) ( 0.22270469E-02, 0.19230023E-02) (-0.69739125E-02, 0.27908345E-02) ( 0.10162350E-03,-0.16197982E-03) ( 0.91111875E-03,-0.59002154E-03) (-0.22360360E-05,-0.22136801E-04) (-0.43355743E-04, 0.27885826E-04) (-0.56738639E-05,-0.23339769E-05) ( 0.27430173E-04, 0.96347830E-05) ( 0.35952948E-05, 0.54435830E-06) ( 0.61112077E-05, 0.86549894E-06) ( 0.17468640E-06, 0.23044166E-07) (-0.27072638E-06, 0.23315908E-07) ( 0.49681264E-06,-0.81833196E-08) ROW 2 ( 0.43604083E+00,-0.92078303E-01) ( 0.89685876E-01,-0.39390477E-01) ( 0.22220685E-02, 0.19981410E-02) (-0.69823592E-02, 0.26527321E-02) ( 0.31873946E-03,-0.15368335E-03) ( 0.95113716E-03,-0.57449325E-03) ( 0.24236122E-05,-0.20338831E-04) (-0.41295430E-04, 0.32482695E-04) (-0.95194353E-06,-0.20897618E-05) ( 0.17531079E-05, 0.96601041E-05) ( 0.80727493E-06, 0.56230666E-06) ( 0.20762330E-05, 0.12876298E-05) ( 0.42893723E-07, 0.21115055E-07) (-0.11512234E-06,-0.77346214E-08) ( 0.24989770E-06, 0.51760741E-07) MaxIter = 5 c.s. = 0.44338025 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.34120157E-09 Time Now = 157.3221 Delta time = 7.7390 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.25800000E+02 eV ( 0.94813261E+00 AU) Time Now = 157.3429 Delta time = 0.0208 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 27 Number of asymptotic solutions on the right (NAsymR) = 15 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 157.3510 Delta time = 0.0081 Energy independent setup Compute solution for E = 25.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53688763E-17 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53770433E-17 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53853828E-17 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53934063E-17 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 274 Final point in integration = 0.27519774E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 226.0875 Delta time = 68.7365 End SolveHomo Final Dipole matrix ROW 1 ( 0.33060064E+00,-0.95996479E-01) ( 0.85170330E-01,-0.40212907E-01) ( 0.26325599E-02, 0.18841200E-02) (-0.12228648E-01, 0.42658657E-02) ( 0.53049566E-03,-0.29231380E-03) ( 0.20294399E-02,-0.11317166E-02) (-0.16288852E-04,-0.47795936E-04) (-0.99781528E-04, 0.76483018E-04) (-0.15595099E-04,-0.59643336E-05) ( 0.64715156E-04, 0.29144423E-04) ( 0.11244990E-04, 0.20420563E-05) ( 0.25947505E-04, 0.38853812E-05) ( 0.64089424E-06, 0.12522689E-06) (-0.16354345E-05, 0.14359293E-06) ( 0.32222201E-05, 0.56673487E-07) ROW 2 ( 0.40686706E+00,-0.11882406E+00) ( 0.11151478E+00,-0.50002589E-01) ( 0.29297304E-02, 0.26293303E-02) (-0.14761737E-01, 0.52935988E-02) ( 0.10361577E-02,-0.35855391E-03) ( 0.26719102E-02,-0.14165741E-02) ( 0.20525692E-04,-0.60294180E-04) (-0.14762798E-03, 0.10683539E-03) ( 0.16709578E-05,-0.76854827E-05) (-0.22755675E-04, 0.36817687E-04) ( 0.33485966E-06, 0.26264716E-05) ( 0.61388854E-05, 0.68961736E-05) ( 0.49007718E-07, 0.12017467E-06) (-0.57826299E-06,-0.10068805E-06) ( 0.14433091E-05, 0.42898675E-06) MaxIter = 5 c.s. = 0.32243476 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.26500498E-09 Time Now = 233.4195 Delta time = 7.3320 End ScatStab + Command GetCro + 'test15T2T1.idy' Taking dipole matrix from file test15T2T1.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 233.4219 Delta time = 0.0024 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 List of matrix element types found Number = 1 1 Cont Sym T1 Targ Sym T2 Total Sym T2 Keeping 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 Time Now = 233.4219 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 14.2000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 14.3000 0.24461698E+00 20.0000 0.11230932E+01 30.0000 0.13312122E+01 40.0000 0.96306536E+00 Sigma MIXED at all energies Eng 14.3000 0.21527872E+00 20.0000 0.96088494E+00 30.0000 0.11364089E+01 40.0000 0.80965339E+00 Sigma VELOCITY at all energies Eng 14.3000 0.18945925E+00 20.0000 0.82211293E+00 30.0000 0.97021095E+00 40.0000 0.68082842E+00 Beta LENGTH at all energies Eng 14.3000 0.49999921E+00 20.0000 0.49999125E+00 30.0000 0.49997762E+00 40.0000 0.49994791E+00 Beta MIXED at all energies Eng 14.3000 0.49999922E+00 20.0000 0.49999035E+00 30.0000 0.49997422E+00 40.0000 0.49994472E+00 Beta VELOCITY at all energies Eng 14.3000 0.49999922E+00 20.0000 0.49998933E+00 30.0000 0.49997030E+00 40.0000 0.49994101E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 14.3000 0.2446 0.2153 0.1895 0.5000 0.5000 0.5000 EPhi 20.0000 1.1231 0.9609 0.8221 0.5000 0.5000 0.5000 EPhi 30.0000 1.3312 1.1364 0.9702 0.5000 0.5000 0.5000 EPhi 40.0000 0.9631 0.8097 0.6808 0.4999 0.4999 0.4999 Time Now = 233.4556 Delta time = 0.0336 End CrossSection + Command FileName + 'MatrixElements' 'test15T2T2.idy' 'REWIND' Opening file test15T2T2.idy at position REWIND + Data Record ScatSym - 'T2' + Data Record ScatContSym - 'T2' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 3 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - A1 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - A1 1 Set 3 has degeneracy 3 Orbital 1 is num 3 type = 8 name - T2 1 Orbital 2 is num 4 type = 9 name - T2 2 Orbital 3 is num 5 type = 10 name - T2 3 Orbital occupations by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 5 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Symmetry of the continuum orbital is T2 Symmetry of the total state is T2 Spin degeneracy of the total state is = 1 Symmetry of the target state is T2 Spin degeneracy of the target state is = 2 Symmetry of the initial state is A1 Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 6 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Open shell symmetry types 1 T2 iele = 5 2 T2 iele = 1 Use only configuration of type T2 Each irreducable representation is present the number of times indicated A1 ( 1) E ( 1) T1 ( 1) T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.50000 0.00000 1 2 3 4 5 11 2: 0.50000 0.00000 1 2 3 4 6 12 3: 0.50000 0.00000 1 2 4 5 6 8 4: -0.50000 0.00000 1 3 4 5 6 9 representation T2 component 2 fun 1 Symmeterized Function from AddNewShell 1: -0.50000 0.00000 1 2 3 4 5 10 2: -0.50000 0.00000 1 2 3 5 6 12 3: 0.50000 0.00000 1 2 4 5 6 7 4: 0.50000 0.00000 2 3 4 5 6 9 representation T2 component 3 fun 1 Symmeterized Function from AddNewShell 1: 0.50000 0.00000 1 2 3 4 6 10 2: -0.50000 0.00000 1 2 3 5 6 11 3: -0.50000 0.00000 1 3 4 5 6 7 4: 0.50000 0.00000 2 3 4 5 6 8 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Direct product basis set Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 15 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 16 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 13 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 15 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 16 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 13 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 16 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 13 Closed shell target Time Now = 233.4621 Delta time = 0.0065 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.50000 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.50000 0.00000 1 2 3 4 5 6 7 8 10 16 3: 0.50000 0.00000 1 2 3 4 5 6 8 9 10 12 4: -0.50000 0.00000 1 2 3 4 5 7 8 9 10 13 Configuration 2 1: -0.50000 0.00000 1 2 3 4 5 6 7 8 9 14 2: -0.50000 0.00000 1 2 3 4 5 6 7 9 10 16 3: 0.50000 0.00000 1 2 3 4 5 6 8 9 10 11 4: 0.50000 0.00000 1 2 3 4 6 7 8 9 10 13 Configuration 3 1: 0.50000 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.50000 0.00000 1 2 3 4 5 6 7 9 10 15 3: -0.50000 0.00000 1 2 3 4 5 7 8 9 10 11 4: 0.50000 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 15 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 16 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 13 Direct product Configuration Cont sym = 1 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 15 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 16 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 13 Direct product Configuration Cont sym = 1 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 15 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Direct product Configuration Cont sym = 3 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 16 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 13 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 5 Symmetry of target = 5 Symmetry of total states = 5 Total symmetry component = 1 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.70710678E+00 3 0.00000000E+00 0.70710678E+00 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 0.70710678E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.70710678E+00 0.00000000E+00 0.00000000E+00 Total symmetry component = 3 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.70710678E+00 0.00000000E+00 2 0.70710678E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 One electron matrix elements between initial and final states 1: -1.000000000 0.000000000 < 6| 13> 2: -1.000000000 0.000000000 < 7| 12> Reduced formula list 3 3 2 -0.1000000000E+01 2 3 3 -0.1000000000E+01 Time Now = 233.4626 Delta time = 0.0005 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 2 Symmetry of the continuum orbital (iContSym) = 5 or T2 Symmetry of total final state (iTotalSym) = 5 or T2 Symmetry of the initial state (iInitSym) = 1 or A1 Symmetry of the ionized target state (iTargSym) = 5 or T2 List of unique symmetry types In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Unique dipole matrix type 1 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =A1 In the product of the symmetry types T2 A2 Each irreducable representation is present the number of times indicated T1 ( 1) In the product of the symmetry types T2 E Each irreducable representation is present the number of times indicated T1 ( 1) T2 ( 1) Unique dipole matrix type 2 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =E In the product of the symmetry types T2 T1 Each irreducable representation is present the number of times indicated A2 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 3 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T1 In the product of the symmetry types T2 T2 Each irreducable representation is present the number of times indicated A1 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 4 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T2 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Irreducible representation containing the dipole operator is T2 Number of different dipole operators in this representation is 1 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 3 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 3 goes to Total Sym component 3 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 1.00000000 0.00000000 sym comp = 2 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 3 coefficients = 0.00000000 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 3 Orb 4 Coef = -1.0000000000 2 Cont comp 2 Orb 5 Coef = -1.0000000000 Symmetry type to write out (SymTyp) =T2 Time Now = 245.4799 Delta time = 12.0173 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 9.00000000 Time Now = 245.4848 Delta time = 0.0049 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.90000000E+01 facnorm = 0.10000000E+01 Time Now = 245.5000 Delta time = 0.0152 Electronic part Time Now = 245.5009 Delta time = 0.0009 End StPot + Command PhIon + 0.1 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 245.5162 Delta time = 0.0153 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T2 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 36 Number of asymptotic solutions on the right (NAsymR) = 21 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 28 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 28 Time Now = 245.5220 Delta time = 0.0058 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18433823E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18264687E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18104745E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.17960272E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 75 Final point in integration = 0.11284440E+04 Angstroms Last asymptotic region is special region for dipole potential Time Now = 274.4187 Delta time = 28.8967 End SolveHomo Final Dipole matrix ROW 1 (-0.12874055E+01,-0.41234724E+00) (-0.33816414E+01, 0.15290901E+01) (-0.24365224E-01, 0.11137111E+00) (-0.60800899E-02,-0.31893724E-02) (-0.52425792E-03, 0.12902519E-03) (-0.74985173E-03, 0.35572472E-04) (-0.13987125E-04,-0.12446125E-04) ( 0.17506766E-04,-0.67388764E-06) (-0.85256251E-06,-0.12287013E-06) (-0.37397793E-06, 0.35507145E-06) ( 0.52388988E-08,-0.23769137E-08) (-0.96832438E-08, 0.12338876E-07) (-0.17233770E-09, 0.62525814E-10) (-0.28703183E-09, 0.14157839E-09) (-0.16886182E-09, 0.13766052E-09) ( 0.31760818E-11,-0.35201006E-11) (-0.42323804E-11,-0.98851782E-12) ( 0.16616185E-11,-0.44026839E-12) (-0.27700397E-13,-0.33730412E-13) (-0.80889976E-13,-0.13248615E-13) (-0.73279886E-14, 0.20164062E-13) ROW 2 (-0.59811831E+00,-0.23013285E+00) (-0.15110914E+01, 0.69790304E+00) (-0.93310171E-02, 0.50089615E-01) (-0.21404477E-02,-0.15110838E-02) (-0.21393863E-03, 0.55778824E-04) (-0.37998442E-03, 0.25365027E-04) ( 0.13570637E-06,-0.61240143E-05) ( 0.95044148E-05,-0.70947536E-06) (-0.23819049E-06,-0.97604899E-07) (-0.12480041E-06, 0.12774192E-06) ( 0.31655538E-08,-0.87058759E-09) (-0.18009466E-09, 0.34929310E-08) (-0.39109033E-10, 0.86032470E-12) (-0.75680436E-10, 0.11872918E-10) ( 0.34888968E-11, 0.46637034E-10) ( 0.14382354E-11,-0.35273198E-12) (-0.94016141E-12,-0.50517748E-12) ( 0.13918809E-12,-0.22839358E-12) (-0.78380849E-15,-0.35066061E-14) (-0.18328766E-13,-0.23755832E-14) ( 0.10968039E-14, 0.12483184E-13) MaxIter = 7 c.s. = 18.79787932 rmsk= 0.00000000 Abs eps 0.43262745E-05 Rel eps 0.85075832E-06 Time Now = 286.5732 Delta time = 12.1545 End ScatStab + Command PhIonN + 5.8 10.0 3 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.58000000E+01 eV ( 0.21314609E+00 AU) Time Now = 286.5922 Delta time = 0.0190 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T2 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 36 Number of asymptotic solutions on the right (NAsymR) = 21 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 28 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 28 Time Now = 286.5988 Delta time = 0.0066 Energy independent setup Compute solution for E = 5.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12169664E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12042791E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11922868E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11814652E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 193 Final point in integration = 0.40135444E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 350.9336 Delta time = 64.3349 End SolveHomo Final Dipole matrix ROW 1 (-0.59124940E+00, 0.12159136E+00) (-0.17518403E+01, 0.17535884E+01) (-0.53727927E-01, 0.36950954E+00) (-0.36331621E-01,-0.51401690E-01) (-0.47734478E-02, 0.92090205E-03) (-0.37361830E-02, 0.92600766E-02) (-0.43803606E-03,-0.92824623E-03) ( 0.29308334E-03,-0.30049936E-03) (-0.13313931E-03,-0.44022360E-04) (-0.75746430E-04,-0.16512168E-04) ( 0.55894561E-05,-0.92592753E-06) (-0.14669882E-04,-0.17458319E-05) (-0.12501025E-05, 0.45880310E-07) (-0.25856924E-05, 0.16410976E-06) (-0.79080504E-06, 0.11950329E-06) ( 0.27573519E-06,-0.46087501E-07) ( 0.26038703E-08,-0.20550551E-07) ( 0.15223113E-07,-0.63936801E-08) ( 0.85355006E-08,-0.19592122E-08) (-0.53733972E-09,-0.50017633E-09) (-0.13079160E-07, 0.68414948E-08) ROW 2 (-0.35593869E+00, 0.41172911E-01) (-0.10366644E+01, 0.10468829E+01) (-0.24085314E-01, 0.22009719E+00) (-0.20494116E-01,-0.30964418E-01) (-0.27503162E-02, 0.47936322E-03) (-0.29681802E-02, 0.55607438E-02) ( 0.17813741E-03,-0.56716470E-03) ( 0.32215784E-03,-0.19170507E-03) (-0.23976421E-04,-0.33857409E-04) (-0.26257384E-04,-0.15408090E-04) ( 0.30956535E-05,-0.21288263E-06) ( 0.19749159E-06,-0.32346969E-05) (-0.24188860E-06,-0.10746119E-06) (-0.55171735E-06,-0.19315110E-06) ( 0.15109946E-06,-0.94354369E-07) ( 0.80562336E-07, 0.56435424E-08) ( 0.62706218E-08,-0.45915138E-08) (-0.80497601E-08, 0.77437644E-09) ( 0.29781731E-08, 0.29480709E-10) ( 0.26217238E-09,-0.26387435E-10) (-0.27354822E-08, 0.10982659E-08) MaxIter = 7 c.s. = 9.00136200 rmsk= 0.00000000 Abs eps 0.15798215E-05 Rel eps 0.24550628E-07 Time Now = 362.4180 Delta time = 11.4843 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.15800000E+02 eV ( 0.58063935E+00 AU) Time Now = 362.4396 Delta time = 0.0217 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T2 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 36 Number of asymptotic solutions on the right (NAsymR) = 21 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 28 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 28 Time Now = 362.4469 Delta time = 0.0072 Energy independent setup Compute solution for E = 15.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10837894E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10669767E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10511851E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10370117E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 244 Final point in integration = 0.31112956E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 444.3497 Delta time = 81.9029 End SolveHomo Final Dipole matrix ROW 1 (-0.22470023E+00, 0.16324004E+00) (-0.56043704E+00, 0.65761037E+00) ( 0.23934804E-01, 0.18270811E+00) (-0.73740709E-01,-0.41187597E-01) (-0.15716319E-01,-0.31938511E-03) (-0.13991980E-01, 0.93217497E-02) ( 0.24152943E-02,-0.15118859E-02) ( 0.23733018E-02,-0.50644018E-03) (-0.30844253E-03,-0.14892535E-03) (-0.47561145E-03,-0.97116030E-04) ( 0.12066824E-03,-0.57840589E-05) ( 0.98786055E-05,-0.27559211E-04) (-0.29403844E-05,-0.17470804E-05) (-0.17300254E-04,-0.22622792E-05) ( 0.63687132E-05,-0.11765667E-05) ( 0.51786515E-05,-0.12532005E-06) ( 0.15515650E-05,-0.28961312E-06) (-0.53898132E-06, 0.68060251E-08) ( 0.41506497E-06,-0.33903092E-07) ( 0.19868038E-06,-0.34648701E-07) (-0.38877143E-06, 0.88162832E-07) ROW 2 (-0.18633964E+00, 0.13630982E+00) (-0.46847203E+00, 0.54558276E+00) ( 0.30113977E-01, 0.15098172E+00) (-0.65588880E-01,-0.33551142E-01) (-0.13770205E-01,-0.27086579E-03) (-0.13042860E-01, 0.74672389E-02) ( 0.32165196E-02,-0.12347257E-02) ( 0.26220012E-02,-0.43957725E-03) ( 0.39753631E-04,-0.14230049E-03) (-0.28380045E-03,-0.84935238E-04) ( 0.81562179E-04,-0.44183387E-05) ( 0.93965733E-04,-0.35041276E-04) ( 0.42146759E-05,-0.28230973E-05) ( 0.23212085E-05,-0.46774705E-05) ( 0.14319741E-04,-0.30971511E-05) ( 0.14754133E-05, 0.43859463E-06) ( 0.87216833E-06,-0.14453543E-06) (-0.79088649E-06, 0.12281430E-06) ( 0.16148739E-06, 0.40417080E-08) ( 0.10113188E-06,-0.24544723E-07) (-0.30498383E-07,-0.23419270E-07) MaxIter = 6 c.s. = 1.46530594 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.51169202E-08 Time Now = 453.8264 Delta time = 9.4766 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.25800000E+02 eV ( 0.94813261E+00 AU) Time Now = 453.8534 Delta time = 0.0270 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = T2 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 36 Number of asymptotic solutions on the right (NAsymR) = 21 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 28 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 10 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 28 Time Now = 453.8603 Delta time = 0.0070 Energy independent setup Compute solution for E = 25.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53688763E-17 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53770433E-17 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53853828E-17 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53934063E-17 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.40034376E-04 Asymp Moment = 0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.60051563E-04 Asymp Moment = 0.89248915E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.34670786E-04 Asymp Moment = -0.51527885E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.74737092E-01 Asymp Coef = -0.50448274E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.32643846E-20 Asymp Moment = 0.48515437E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.69341572E-04 Asymp Moment = 0.10305577E+00 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.67273229E-05 Asymp Moment = 0.17566644E+00 (e Angs^(n-1)) For potential 10 i = 1 lval = 1 1/r^n n = 2 StPot(RMax) = -0.10455010E-02 Asymp Moment = 0.74287280E-01 (e Angs^(n-1)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.11169353E-03 Asymp Moment = 0.16599945E+00 (e Angs^(n-1)) i = 3 lval = 3 1/r^n n = 4 StPot(RMax) = -0.25000191E-05 Asymp Moment = 0.65281460E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.32275107E-05 Asymp Moment = 0.84278003E-01 (e Angs^(n-1)) Number of asymptotic regions = 274 Final point in integration = 0.27519774E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 543.3600 Delta time = 89.4997 End SolveHomo Final Dipole matrix ROW 1 (-0.10838748E+00, 0.14454059E+00) (-0.30257651E+00, 0.25417427E+00) ( 0.25227376E-01, 0.72131089E-01) (-0.75855147E-01,-0.78483368E-02) (-0.22105358E-01, 0.21212353E-02) (-0.22859076E-01, 0.30201414E-02) ( 0.71356558E-02,-0.11969320E-02) ( 0.48463827E-02,-0.40975067E-03) (-0.33884930E-04,-0.97162281E-04) (-0.99880639E-03, 0.10235138E-03) ( 0.34882855E-03,-0.55594193E-04) ( 0.15524481E-03,-0.42688935E-04) ( 0.11877847E-04,-0.98629133E-05) (-0.22713159E-04,-0.98834760E-05) ( 0.40469942E-04,-0.57899500E-05) ( 0.17251800E-04, 0.22290303E-06) ( 0.10084164E-04,-0.18650025E-05) (-0.36022228E-05, 0.27132098E-06) ( 0.21548243E-05,-0.15436634E-06) ( 0.14640196E-05,-0.27457455E-06) (-0.22413745E-05, 0.31172043E-06) ROW 2 (-0.11649864E+00, 0.17623802E+00) (-0.33359462E+00, 0.26761542E+00) ( 0.41709200E-01, 0.73079319E-01) (-0.91050463E-01,-0.39142961E-02) (-0.25694156E-01, 0.28392220E-02) (-0.26866382E-01, 0.20743176E-02) ( 0.93249236E-02,-0.11782099E-02) ( 0.66004533E-02,-0.43531188E-03) ( 0.54754931E-03,-0.10840063E-03) (-0.74204540E-03, 0.15982243E-03) ( 0.30817203E-03,-0.67523673E-04) ( 0.47745775E-03,-0.70305176E-04) ( 0.39380661E-04,-0.15677730E-04) ( 0.47026867E-04,-0.19672114E-04) ( 0.82947538E-04,-0.13534725E-04) ( 0.19313014E-05, 0.24976101E-05) ( 0.58145984E-05,-0.16396881E-05) (-0.54090520E-05, 0.83193568E-06) ( 0.83589270E-06,-0.13280139E-07) ( 0.86874216E-06,-0.29825090E-06) ( 0.39595979E-06,-0.27710860E-06) MaxIter = 6 c.s. = 0.44600242 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20538930E-08 Time Now = 552.8132 Delta time = 9.4532 End ScatStab + Command GetCro + 'test15T2T2.idy' Taking dipole matrix from file test15T2T2.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 552.8162 Delta time = 0.0030 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 List of matrix element types found Number = 1 1 Cont Sym T2 Targ Sym T2 Total Sym T2 Keeping 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 Time Now = 552.8162 Delta time = 0.0000 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 14.2000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 14.3000 0.42141494E+02 20.0000 0.25109135E+02 30.0000 0.48994890E+01 40.0000 0.15216258E+01 Sigma MIXED at all energies Eng 14.3000 0.36196373E+02 20.0000 0.20298510E+02 30.0000 0.37001402E+01 40.0000 0.11381723E+01 Sigma VELOCITY at all energies Eng 14.3000 0.31114618E+02 20.0000 0.16417186E+02 30.0000 0.27950122E+01 40.0000 0.85405457E+00 Beta LENGTH at all energies Eng 14.3000 0.64477839E+00 20.0000 0.60008761E+00 30.0000 0.52026361E+00 40.0000 0.51378684E+00 Beta MIXED at all energies Eng 14.3000 0.64118523E+00 20.0000 0.60075111E+00 30.0000 0.52184564E+00 40.0000 0.51287075E+00 Beta VELOCITY at all energies Eng 14.3000 0.63729783E+00 20.0000 0.60138574E+00 30.0000 0.52326974E+00 40.0000 0.51022937E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 14.3000 42.1415 36.1964 31.1146 0.6448 0.6412 0.6373 EPhi 20.0000 25.1091 20.2985 16.4172 0.6001 0.6008 0.6014 EPhi 30.0000 4.8995 3.7001 2.7950 0.5203 0.5218 0.5233 EPhi 40.0000 1.5216 1.1382 0.8541 0.5138 0.5129 0.5102 Time Now = 552.8484 Delta time = 0.0321 End CrossSection + Command FileName + 'MatrixElements' 'test15T2E.idy' 'REWIND' Opening file test15T2E.idy at position REWIND + Data Record ScatSym - 'T2' + Data Record ScatContSym - 'E' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 3 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - A1 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - A1 1 Set 3 has degeneracy 3 Orbital 1 is num 3 type = 8 name - T2 1 Orbital 2 is num 4 type = 9 name - T2 2 Orbital 3 is num 5 type = 10 name - T2 3 Orbital occupations by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 5 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Symmetry of the continuum orbital is E Symmetry of the total state is T2 Spin degeneracy of the total state is = 1 Symmetry of the target state is T2 Spin degeneracy of the target state is = 2 Symmetry of the initial state is A1 Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 6 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Open shell symmetry types 1 T2 iele = 5 2 E iele = 1 Use only configuration of type T2 Each irreducable representation is present the number of times indicated T1 ( 1) T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.35355 0.00000 1 2 3 5 6 9 2: -0.61237 0.00000 1 2 3 5 6 10 3: 0.35355 0.00000 2 3 4 5 6 7 4: 0.61237 0.00000 2 3 4 5 6 8 representation T2 component 2 fun 1 Symmeterized Function from AddNewShell 1: 0.35355 0.00000 1 2 3 4 6 9 2: -0.61237 0.00000 1 2 3 4 6 10 3: -0.35355 0.00000 1 3 4 5 6 7 4: 0.61237 -0.00000 1 3 4 5 6 8 representation T2 component 3 fun 1 Symmeterized Function from AddNewShell 1: 0.70711 -0.00000 1 2 3 4 5 9 2: -0.70711 0.00000 1 2 4 5 6 7 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Direct product basis set Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 13 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 13 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 13 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Closed shell target Time Now = 552.8529 Delta time = 0.0045 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.35355 0.00000 1 2 3 4 5 6 7 9 10 13 2: -0.61237 0.00000 1 2 3 4 5 6 7 9 10 14 3: 0.35355 0.00000 1 2 3 4 6 7 8 9 10 11 4: 0.61237 0.00000 1 2 3 4 6 7 8 9 10 12 Configuration 2 1: 0.35355 0.00000 1 2 3 4 5 6 7 8 10 13 2: -0.61237 0.00000 1 2 3 4 5 6 7 8 10 14 3: -0.35355 0.00000 1 2 3 4 5 7 8 9 10 11 4: 0.61237 -0.00000 1 2 3 4 5 7 8 9 10 12 Configuration 3 1: 0.70711 -0.00000 1 2 3 4 5 6 7 8 9 13 2: -0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 13 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 14 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 12 Direct product Configuration Cont sym = 1 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 13 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 14 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 12 Direct product Configuration Cont sym = 1 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 13 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product Configuration Cont sym = 2 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 14 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 12 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 3 Symmetry of target = 5 Symmetry of total states = 5 Total symmetry component = 1 Cont Target Component Comp 1 2 3 1 0.50000000E+00 0.00000000E+00 0.00000000E+00 2 0.86602540E+00 0.00000000E+00 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.50000000E+00 0.00000000E+00 2 0.00000000E+00 -0.86602540E+00 0.00000000E+00 Total symmetry component = 3 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 -0.10000000E+01 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 One electron matrix elements between initial and final states 1: -0.707106781 0.000000000 < 5| 11> 2: -1.224744871 0.000000000 < 5| 12> Reduced formula list 1 3 1 -0.7071067812E+00 2 3 1 -0.1224744871E+01 Time Now = 552.8532 Delta time = 0.0004 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 2 Symmetry of the continuum orbital (iContSym) = 3 or E Symmetry of total final state (iTotalSym) = 5 or T2 Symmetry of the initial state (iInitSym) = 1 or A1 Symmetry of the ionized target state (iTargSym) = 5 or T2 List of unique symmetry types In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Unique dipole matrix type 1 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =A1 In the product of the symmetry types T2 A2 Each irreducable representation is present the number of times indicated T1 ( 1) In the product of the symmetry types T2 E Each irreducable representation is present the number of times indicated T1 ( 1) T2 ( 1) Unique dipole matrix type 2 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =E In the product of the symmetry types T2 T1 Each irreducable representation is present the number of times indicated A2 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 3 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T1 In the product of the symmetry types T2 T2 Each irreducable representation is present the number of times indicated A1 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 4 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T2 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Irreducible representation containing the dipole operator is T2 Number of different dipole operators in this representation is 1 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 3 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 3 goes to Total Sym component 3 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 1.00000000 0.00000000 sym comp = 2 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 3 coefficients = 0.00000000 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 3 Coef = -0.7071067812 2 Cont comp 2 Orb 3 Coef = -1.2247448710 Symmetry type to write out (SymTyp) =E Time Now = 564.2798 Delta time = 11.4265 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 9.00000000 Time Now = 564.2845 Delta time = 0.0047 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.90000000E+01 facnorm = 0.10000000E+01 Time Now = 564.2993 Delta time = 0.0149 Electronic part Time Now = 564.3002 Delta time = 0.0009 End StPot + Command PhIon + 0.1 5.8 15.8 25.8 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 564.3152 Delta time = 0.0150 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = E 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 12 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 16 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 9 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 16 Time Now = 564.3210 Delta time = 0.0057 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18433823E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18264687E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18104745E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.17960272E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.12456182E-01 Asymp Coef = 0.84080456E+04 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.10008594E-04 Asymp Moment = 0.14874819E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.57784644E-05 Asymp Moment = 0.85879809E-02 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.11212205E-05 Asymp Moment = -0.29277741E-01 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11210564E+00 Asymp Coef = -0.75672410E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.90077345E-04 Asymp Moment = -0.13387337E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.10090984E-04 Asymp Moment = 0.26349967E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 83 Final point in integration = 0.12635146E+04 Angstroms Time Now = 578.1256 Delta time = 13.8046 End SolveHomo Final Dipole matrix ROW 1 ( 0.23547357E+01,-0.32587058E+00) ( 0.18502468E-01,-0.67500933E-02) ( 0.90691195E-03,-0.18455066E-03) (-0.39308392E-05, 0.70227098E-06) ( 0.17492868E-06,-0.10252904E-06) ( 0.12855651E-08,-0.10676419E-09) ( 0.17237998E-07, 0.17059626E-08) ( 0.37304231E-09,-0.20948107E-12) ( 0.61784839E-11, 0.60241632E-12) (-0.11123746E-11, 0.22687674E-12) ( 0.55273743E-13, 0.82782485E-14) ( 0.14970991E-12,-0.63615969E-14) ROW 2 ( 0.11223889E+01,-0.15532476E+00) ( 0.81198058E-02,-0.32204616E-02) ( 0.43303964E-03,-0.87207467E-04) (-0.44108518E-05, 0.33505722E-06) ( 0.17823038E-06,-0.47770900E-07) (-0.63693856E-09,-0.11214416E-09) ( 0.57589670E-09, 0.78977456E-09) ( 0.51607753E-10, 0.42511976E-11) ( 0.15455636E-11, 0.11465065E-12) (-0.66443590E-13, 0.19632875E-13) ( 0.15472357E-13, 0.12969449E-14) ( 0.37810321E-13,-0.13942083E-14) MaxIter = 6 c.s. = 6.93531960 rmsk= 0.00000000 Abs eps 0.27025593E-05 Rel eps 0.91555823E-08 Time Now = 585.5651 Delta time = 7.4395 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.58000000E+01 eV ( 0.21314609E+00 AU) Time Now = 585.5828 Delta time = 0.0177 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = E 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 12 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 16 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 9 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 16 Time Now = 585.5890 Delta time = 0.0062 Energy independent setup Compute solution for E = 5.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12169664E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12042791E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11922868E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11814652E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.12456182E-01 Asymp Coef = 0.84080456E+04 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.10008594E-04 Asymp Moment = 0.14874819E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.57784644E-05 Asymp Moment = 0.85879809E-02 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.11212205E-05 Asymp Moment = -0.29277741E-01 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11210564E+00 Asymp Coef = -0.75672410E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.90077345E-04 Asymp Moment = -0.13387337E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.10090984E-04 Asymp Moment = 0.26349967E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 213 Final point in integration = 0.44400679E+03 Angstroms Time Now = 618.2350 Delta time = 32.6461 End SolveHomo Final Dipole matrix ROW 1 ( 0.18705966E+01,-0.49648028E+00) ( 0.60707510E-01,-0.28011929E-01) ( 0.12863268E-01,-0.64415915E-02) (-0.50188712E-03, 0.44179317E-03) ( 0.71500006E-04,-0.43703798E-04) (-0.96906229E-06, 0.80569708E-06) ( 0.37446707E-06, 0.86160601E-05) ( 0.44075362E-06, 0.48901979E-06) ( 0.59839069E-07, 0.23701477E-07) (-0.63938636E-08,-0.59901171E-08) ( 0.30241767E-08, 0.76485986E-09) ( 0.10874541E-07, 0.20882150E-08) ROW 2 ( 0.12073258E+01,-0.32040040E+00) ( 0.36610418E-01,-0.18083426E-01) ( 0.80656007E-02,-0.41434355E-02) (-0.44687871E-03, 0.28210000E-03) ( 0.49305177E-04,-0.27257139E-04) (-0.75704545E-06, 0.37963465E-06) (-0.50324632E-05, 0.54259771E-05) (-0.23850691E-06, 0.33759720E-06) ( 0.24569684E-07, 0.12142546E-07) ( 0.10064276E-07,-0.58085968E-08) ( 0.16508371E-08, 0.25180277E-09) ( 0.30874391E-08, 0.17112437E-08) MaxIter = 6 c.s. = 5.31234343 rmsk= 0.00000000 Abs eps 0.19544964E-05 Rel eps 0.62012025E-08 Time Now = 625.8198 Delta time = 7.5848 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.15800000E+02 eV ( 0.58063935E+00 AU) Time Now = 625.8366 Delta time = 0.0168 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = E 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 12 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 16 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 9 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 16 Time Now = 625.8427 Delta time = 0.0060 Energy independent setup Compute solution for E = 15.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10837894E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10669767E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10511851E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10370117E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.12456182E-01 Asymp Coef = 0.84080456E+04 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.10008594E-04 Asymp Moment = 0.14874819E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.57784644E-05 Asymp Moment = 0.85879809E-02 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.11212205E-05 Asymp Moment = -0.29277741E-01 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11210564E+00 Asymp Coef = -0.75672410E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.90077345E-04 Asymp Moment = -0.13387337E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.10090984E-04 Asymp Moment = 0.26349967E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 271 Final point in integration = 0.34564308E+03 Angstroms Time Now = 666.3870 Delta time = 40.5443 End SolveHomo Final Dipole matrix ROW 1 ( 0.97032681E+00,-0.36823076E+00) ( 0.58258831E-01,-0.32387770E-01) ( 0.30299508E-01,-0.10207064E-01) (-0.30861840E-02, 0.96481348E-03) ( 0.68262294E-03,-0.17253396E-03) (-0.23975318E-04, 0.43922704E-05) (-0.14354312E-03, 0.54716502E-04) (-0.14740208E-04, 0.59029697E-05) ( 0.87991644E-06, 0.40130633E-06) ( 0.88937443E-06,-0.18954925E-06) ( 0.13458607E-06, 0.12534400E-07) ( 0.10476779E-06, 0.10243930E-06) ROW 2 ( 0.92188300E+00,-0.34973763E+00) ( 0.52689046E-01,-0.30675716E-01) ( 0.26039027E-01,-0.96107084E-02) (-0.30785309E-02, 0.88840213E-03) ( 0.43388592E-03,-0.16223105E-03) (-0.98048892E-05, 0.35120546E-05) (-0.12932564E-03, 0.48584195E-04) (-0.14917659E-04, 0.52442056E-05) ( 0.81283698E-06, 0.28818835E-06) ( 0.84184931E-06,-0.17753750E-06) ( 0.11478538E-06, 0.46389425E-08) ( 0.58432650E-07, 0.88159601E-07) MaxIter = 5 c.s. = 2.05928699 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.24751147E-08 Time Now = 672.9898 Delta time = 6.6028 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.25800000E+02 eV ( 0.94813261E+00 AU) Time Now = 673.0085 Delta time = 0.0188 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = E 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 12 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 16 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 9 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 16 Time Now = 673.0147 Delta time = 0.0062 Energy independent setup Compute solution for E = 25.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53688763E-17 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53770433E-17 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53853828E-17 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53934063E-17 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.12456182E-01 Asymp Coef = 0.84080456E+04 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.10008594E-04 Asymp Moment = 0.14874819E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.57784644E-05 Asymp Moment = 0.85879809E-02 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.11212205E-05 Asymp Moment = -0.29277741E-01 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.64724220E-01 Asymp Coef = -0.43689486E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.30025782E-04 Asymp Moment = -0.44624458E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.58260325E-05 Asymp Moment = 0.15213160E+00 (e Angs^(n-1)) For potential 7 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11210564E+00 Asymp Coef = -0.75672410E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.90077345E-04 Asymp Moment = -0.13387337E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52006179E-04 Asymp Moment = -0.77291828E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.10090984E-04 Asymp Moment = 0.26349967E+00 (e Angs^(n-1)) For potential 8 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 9 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 304 Final point in integration = 0.30511210E+03 Angstroms Time Now = 718.1060 Delta time = 45.0913 End SolveHomo Final Dipole matrix ROW 1 ( 0.54483842E+00,-0.22877164E+00) ( 0.50392023E-01,-0.22900085E-01) ( 0.40090214E-01,-0.76551747E-02) (-0.62436030E-02, 0.87402948E-03) ( 0.13749865E-02,-0.24840913E-03) (-0.48971384E-04, 0.68089724E-05) (-0.49821390E-03, 0.10623234E-03) (-0.77488163E-04, 0.16814225E-04) ( 0.56767029E-05, 0.11610019E-05) ( 0.60805125E-05,-0.84712195E-06) ( 0.10560543E-05, 0.11797468E-07) ( 0.38273623E-06, 0.50569790E-06) ROW 2 ( 0.68567420E+00,-0.28770975E+00) ( 0.59228240E-01,-0.28442836E-01) ( 0.44658767E-01,-0.92977955E-02) (-0.76573588E-02, 0.99610915E-03) ( 0.11728790E-02,-0.29762298E-03) (-0.28177737E-04, 0.67740752E-05) (-0.56305162E-03, 0.11787382E-03) (-0.87550883E-04, 0.18662204E-04) ( 0.36991290E-05, 0.10592819E-05) ( 0.58482907E-05,-0.96768414E-06) ( 0.78970126E-06,-0.85842624E-08) (-0.16323320E-06, 0.55603499E-06) MaxIter = 5 c.s. = 0.91334220 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11966705E-08 Time Now = 724.5401 Delta time = 6.4342 End ScatStab + Command GetCro + 'test15T2E.idy' Taking dipole matrix from file test15T2E.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 724.5414 Delta time = 0.0012 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 List of matrix element types found Number = 1 1 Cont Sym E Targ Sym T2 Total Sym T2 Keeping 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 Time Now = 724.5414 Delta time = 0.0000 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 14.2000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 14.3000 0.15252670E+02 20.0000 0.14156406E+02 30.0000 0.61298214E+01 40.0000 0.26721894E+01 Sigma MIXED at all energies Eng 14.3000 0.13834373E+02 20.0000 0.12430424E+02 30.0000 0.52809956E+01 40.0000 0.22851691E+01 Sigma VELOCITY at all energies Eng 14.3000 0.12547963E+02 20.0000 0.10914924E+02 30.0000 0.45497791E+01 40.0000 0.19543804E+01 Beta LENGTH at all energies Eng 14.3000 0.56562946E+00 20.0000 0.59735280E+00 30.0000 0.62653016E+00 40.0000 0.64761739E+00 Beta MIXED at all energies Eng 14.3000 0.56590951E+00 20.0000 0.59694228E+00 30.0000 0.62581174E+00 40.0000 0.64616006E+00 Beta VELOCITY at all energies Eng 14.3000 0.56618926E+00 20.0000 0.59652836E+00 30.0000 0.62508503E+00 40.0000 0.64465522E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 14.3000 15.2527 13.8344 12.5480 0.5656 0.5659 0.5662 EPhi 20.0000 14.1564 12.4304 10.9149 0.5974 0.5969 0.5965 EPhi 30.0000 6.1298 5.2810 4.5498 0.6265 0.6258 0.6251 EPhi 40.0000 2.6722 2.2852 1.9544 0.6476 0.6462 0.6447 Time Now = 724.5756 Delta time = 0.0342 End CrossSection + Command FileName + 'MatrixElements' 'test15T2A1.idy' 'REWIND' Opening file test15T2A1.idy at position REWIND + Data Record ScatSym - 'T2' + Data Record ScatContSym - 'A1' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 3 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - A1 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - A1 1 Set 3 has degeneracy 3 Orbital 1 is num 3 type = 8 name - T2 1 Orbital 2 is num 4 type = 9 name - T2 2 Orbital 3 is num 5 type = 10 name - T2 3 Orbital occupations by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 5 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Symmetry of the continuum orbital is A1 Symmetry of the total state is T2 Spin degeneracy of the total state is = 1 Symmetry of the target state is T2 Spin degeneracy of the target state is = 2 Symmetry of the initial state is A1 Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 A1 occ = 2 2 A1 occ = 2 3 T2 occ = 6 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Open shell symmetry types 1 T2 iele = 5 2 A1 iele = 1 Use only configuration of type T2 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 2 3 5 6 8 2: 0.70711 0.00000 2 3 4 5 6 7 representation T2 component 2 fun 1 Symmeterized Function from AddNewShell 1: 0.70711 0.00000 1 2 3 4 6 8 2: -0.70711 0.00000 1 3 4 5 6 7 representation T2 component 3 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 2 3 4 5 8 2: 0.70711 0.00000 1 2 4 5 6 7 Open shell symmetry types 1 T2 iele = 5 Use only configuration of type T2 MS2 = 1 SDGN = 2 NumAlpha = 3 List of determinants found 1: 1.00000 0.00000 1 2 3 4 5 2: 1.00000 0.00000 1 2 3 4 6 3: 1.00000 0.00000 1 2 3 5 6 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 Configuration 2 1: 1.00000 0.00000 1 2 3 4 6 Configuration 3 1: 1.00000 0.00000 1 2 3 5 6 Each irreducable representation is present the number of times indicated T2 ( 1) representation T2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 5 6 representation T2 component 2 fun 1 Symmeterized Function 1: -1.00000 0.00000 1 2 3 4 6 representation T2 component 3 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 2 3 4 5 Direct product basis set Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 12 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product basis function 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 12 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product basis function 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 12 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Closed shell target Time Now = 724.5792 Delta time = 0.0036 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 12 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Configuration 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 12 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Configuration 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 12 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 9 10 12 2: 0.70711 0.00000 1 2 3 4 6 7 8 9 10 11 Direct product Configuration Cont sym = 1 Targ sym = 2 1: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 12 2: -0.70711 0.00000 1 2 3 4 5 7 8 9 10 11 Direct product Configuration Cont sym = 1 Targ sym = 3 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 12 2: 0.70711 0.00000 1 2 3 4 5 6 8 9 10 11 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 1 Symmetry of target = 5 Symmetry of total states = 5 Total symmetry component = 1 Cont Target Component Comp 1 2 3 1 0.10000000E+01 0.00000000E+00 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.10000000E+01 0.00000000E+00 Total symmetry component = 3 Cont Target Component Comp 1 2 3 1 0.00000000E+00 0.00000000E+00 0.10000000E+01 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 One electron matrix elements between initial and final states 1: -1.414213562 0.000000000 < 5| 11> Reduced formula list 1 3 1 -0.1414213562E+01 Time Now = 724.5795 Delta time = 0.0004 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 1 Symmetry of the continuum orbital (iContSym) = 1 or A1 Symmetry of total final state (iTotalSym) = 5 or T2 Symmetry of the initial state (iInitSym) = 1 or A1 Symmetry of the ionized target state (iTargSym) = 5 or T2 List of unique symmetry types In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Unique dipole matrix type 1 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =A1 In the product of the symmetry types T2 A2 Each irreducable representation is present the number of times indicated T1 ( 1) In the product of the symmetry types T2 E Each irreducable representation is present the number of times indicated T1 ( 1) T2 ( 1) Unique dipole matrix type 2 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =E In the product of the symmetry types T2 T1 Each irreducable representation is present the number of times indicated A2 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 3 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T1 In the product of the symmetry types T2 T2 Each irreducable representation is present the number of times indicated A1 ( 1) E ( 1) T1 ( 1) T2 ( 1) Unique dipole matrix type 4 Dipole symmetry type =T2 Final state symmetry type = T2 Target sym =T2 Continuum type =T2 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Irreducible representation containing the dipole operator is T2 Number of different dipole operators in this representation is 1 In the product of the symmetry types T2 A1 Each irreducable representation is present the number of times indicated T2 ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 3 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 3 goes to Total Sym component 3 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 1.00000000 0.00000000 sym comp = 2 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 3 coefficients = 0.00000000 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 3 Coef = -1.4142135620 Symmetry type to write out (SymTyp) =A1 Time Now = 730.3970 Delta time = 5.8175 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 9.00000000 Time Now = 730.4016 Delta time = 0.0047 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.90000000E+01 facnorm = 0.10000000E+01 Time Now = 730.4188 Delta time = 0.0172 Electronic part Time Now = 730.4200 Delta time = 0.0012 End StPot + Command PhIon + 0.1 5.8 15.8 25.8 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 730.4392 Delta time = 0.0193 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 2 Number of different asymptotic potentials = 6 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 730.4455 Delta time = 0.0062 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18433823E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18264687E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.18104745E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.17960272E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99649456E-01 Asymp Coef = -0.67264365E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.80068751E-04 Asymp Moment = -0.11899855E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.89697638E-05 Asymp Moment = 0.23422193E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 80 Final point in integration = 0.12184304E+04 Angstroms Time Now = 736.5031 Delta time = 6.0576 End SolveHomo Final Dipole matrix ROW 1 ( 0.14207751E+01,-0.17497577E+00) (-0.23793421E+00, 0.83963811E-01) ( 0.14365549E-01,-0.66194385E-02) (-0.14569190E-05,-0.59765348E-05) (-0.60192764E-06,-0.11482297E-06) ( 0.81662990E-08, 0.15458245E-09) (-0.78637127E-09, 0.25311545E-11) ( 0.17588836E-10,-0.57172833E-12) ( 0.13372632E-12,-0.70618898E-14) ROW 2 ( 0.70083138E+00,-0.86047960E-01) (-0.11259935E+00, 0.41298639E-01) ( 0.67515453E-02,-0.32240737E-02) ( 0.70052827E-05,-0.29048363E-05) ( 0.57577558E-07,-0.58213849E-07) ( 0.52444911E-09, 0.10093961E-09) (-0.16158421E-09,-0.44954427E-11) ( 0.41658769E-11,-0.62650610E-13) ( 0.36538489E-13,-0.13792284E-14) MaxIter = 6 c.s. = 2.62614031 rmsk= 0.00000000 Abs eps 0.14250843E-05 Rel eps 0.53411915E-08 Time Now = 742.6456 Delta time = 6.1426 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.58000000E+01 eV ( 0.21314609E+00 AU) Time Now = 742.6627 Delta time = 0.0171 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 2 Number of different asymptotic potentials = 6 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 742.6688 Delta time = 0.0060 Energy independent setup Compute solution for E = 5.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12169664E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.12042791E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11922868E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.11814652E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99649456E-01 Asymp Coef = -0.67264365E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.80068751E-04 Asymp Moment = -0.11899855E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.89697638E-05 Asymp Moment = 0.23422193E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 207 Final point in integration = 0.43182643E+03 Angstroms Time Now = 757.4259 Delta time = 14.7572 End SolveHomo Final Dipole matrix ROW 1 ( 0.84116333E+00,-0.13256610E+00) (-0.38627600E+00, 0.27555711E+00) ( 0.55906020E-01,-0.47989261E-01) ( 0.47068178E-03,-0.11105991E-02) (-0.23308966E-04,-0.11598475E-03) ( 0.20310502E-05, 0.34017829E-05) (-0.29900579E-05,-0.58578977E-06) ( 0.36306767E-06, 0.40326795E-07) ( 0.15511937E-07, 0.90744883E-09) ROW 2 ( 0.57507989E+00,-0.86373620E-01) (-0.24512852E+00, 0.18399512E+00) ( 0.35863441E-01,-0.31790022E-01) ( 0.66974492E-03,-0.72699525E-03) ( 0.49277266E-04,-0.76470656E-04) (-0.84840485E-06, 0.22593860E-05) (-0.53302237E-06,-0.45815206E-06) ( 0.88051181E-07, 0.38047493E-07) ( 0.48328264E-08, 0.11435813E-08) MaxIter = 6 c.s. = 1.39011756 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.33752405E-08 Time Now = 764.1683 Delta time = 6.7424 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.15800000E+02 eV ( 0.58063935E+00 AU) Time Now = 764.1865 Delta time = 0.0182 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 2 Number of different asymptotic potentials = 6 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 764.1927 Delta time = 0.0062 Energy independent setup Compute solution for E = 15.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10837894E-16 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10669767E-16 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10511851E-16 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.10370117E-16 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99649456E-01 Asymp Coef = -0.67264365E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.80068751E-04 Asymp Moment = -0.11899855E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.89697638E-05 Asymp Moment = 0.23422193E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 262 Final point in integration = 0.33455005E+03 Angstroms Time Now = 782.0030 Delta time = 17.8103 End SolveHomo Final Dipole matrix ROW 1 ( 0.30832864E+00,-0.60913475E-01) (-0.95865939E-01, 0.25431770E+00) ( 0.23818213E-01,-0.59098868E-01) ( 0.19840820E-02,-0.30118118E-02) ( 0.21675241E-03,-0.47045042E-03) (-0.17621524E-04, 0.21250172E-04) (-0.37882326E-04,-0.67305098E-05) ( 0.79989763E-05, 0.84877632E-06) ( 0.60194367E-06, 0.41857761E-07) ROW 2 ( 0.31737192E+00,-0.55300516E-01) (-0.85793326E-01, 0.25032148E+00) ( 0.21571184E-01,-0.57889791E-01) ( 0.22504409E-02,-0.29208017E-02) ( 0.34848773E-03,-0.45582597E-03) (-0.12913094E-04, 0.20695200E-04) (-0.58474101E-05,-0.67587963E-05) ( 0.22383919E-05, 0.92526446E-06) ( 0.24923189E-06, 0.46788999E-07) MaxIter = 6 c.s. = 0.35435292 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10083188E-08 Time Now = 787.6226 Delta time = 5.6196 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.25800000E+02 eV ( 0.94813261E+00 AU) Time Now = 787.6391 Delta time = 0.0165 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 2 Number of different asymptotic potentials = 6 Maximum number of asymptotic partial waves = 183 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 787.6455 Delta time = 0.0064 Energy independent setup Compute solution for E = 25.8000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.29976459E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.17815716E-18 Asymp Moment = -0.26477801E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.14082437E-18 Asymp Moment = -0.20929384E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.29206878E-04 Asymp Moment = 0.76266125E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53688763E-17 i = 2 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53770433E-17 i = 3 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53853828E-17 i = 4 exps = -0.94863410E+02 -0.20000000E+01 stpote = -0.53934063E-17 For potential 3 For potential 4 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99649456E-01 Asymp Coef = -0.67264365E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.80068751E-04 Asymp Moment = -0.11899855E+00 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.89697638E-05 Asymp Moment = 0.23422193E+00 (e Angs^(n-1)) For potential 5 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.40034376E-04 Asymp Moment = -0.59499277E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.23113857E-04 Asymp Moment = 0.34351924E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) For potential 6 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.49824728E-01 Asymp Coef = 0.33632182E+05 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.21762564E-20 Asymp Moment = -0.32343624E-17 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.46227715E-04 Asymp Moment = -0.68703847E-01 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.44848819E-05 Asymp Moment = -0.11711096E+00 (e Angs^(n-1)) Number of asymptotic regions = 294 Final point in integration = 0.29546264E+03 Angstroms Time Now = 807.7957 Delta time = 20.1502 End SolveHomo Final Dipole matrix ROW 1 ( 0.13479880E+00, 0.59524754E-02) (-0.44453383E-02, 0.10195292E+00) ( 0.12458626E-01,-0.28084523E-01) ( 0.45283874E-02,-0.20865110E-02) ( 0.87964104E-03,-0.43019600E-03) (-0.67297353E-04, 0.24927154E-04) (-0.10482143E-03,-0.12581710E-04) ( 0.32134082E-04, 0.20952604E-05) ( 0.34944098E-05, 0.13031872E-06) ROW 2 ( 0.19086530E+00, 0.13415014E-01) (-0.48171539E-03, 0.13548093E+00) ( 0.12209972E-01,-0.36997075E-01) ( 0.52821262E-02,-0.26781244E-02) ( 0.12565607E-02,-0.53959847E-03) (-0.68448272E-04, 0.31469960E-04) ( 0.74904113E-05,-0.15734389E-04) ( 0.54760659E-05, 0.29843469E-05) ( 0.12741746E-05, 0.20294904E-06) MaxIter = 6 c.s. = 0.08610976 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.37781840E-09 Time Now = 814.0918 Delta time = 6.2961 End ScatStab + Command GetCro + 'test15T2A1.idy' Taking dipole matrix from file test15T2A1.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 814.0926 Delta time = 0.0008 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 List of matrix element types found Number = 1 1 Cont Sym A1 Targ Sym T2 Total Sym T2 Keeping 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 Time Now = 814.0927 Delta time = 0.0000 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 14.2000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 14.3000 0.57032097E+01 20.0000 0.36075183E+01 30.0000 0.10005964E+01 40.0000 0.22338977E+00 Sigma MIXED at all energies Eng 14.3000 0.53471674E+01 20.0000 0.33079969E+01 30.0000 0.90933208E+00 40.0000 0.20977194E+00 Sigma VELOCITY at all energies Eng 14.3000 0.50135696E+01 20.0000 0.30355343E+01 30.0000 0.82749444E+00 40.0000 0.19746839E+00 Beta LENGTH at all energies Eng 14.3000 -0.38010492E-20 20.0000 -0.17015362E-18 30.0000 0.13085117E-18 40.0000 0.86718975E-18 Beta MIXED at all energies Eng 14.3000 -0.70016114E-20 20.0000 0.40571769E-19 30.0000 -0.60831771E-18 40.0000 0.11925355E-17 Beta VELOCITY at all energies Eng 14.3000 -0.73167841E-20 20.0000 -0.66944512E-20 30.0000 -0.13424458E-17 40.0000 0.67676421E-18 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 14.3000 5.7032 5.3472 5.0136 -0.0000 -0.0000 -0.0000 EPhi 20.0000 3.6075 3.3080 3.0355 -0.0000 0.0000 -0.0000 EPhi 30.0000 1.0006 0.9093 0.8275 0.0000 -0.0000 -0.0000 EPhi 40.0000 0.2234 0.2098 0.1975 0.0000 0.0000 0.0000 Time Now = 814.1255 Delta time = 0.0328 End CrossSection + Command CatFiles + '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' 'test15T2A1.idy' 'test15T2E.idy' 'test15T2T2.idy' + Command GetCro + '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' Taking dipole matrix from file /Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 814.1367 Delta time = 0.0112 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 List of matrix element types found Number = 4 1 Cont Sym A1 Targ Sym T2 Total Sym T2 2 Cont Sym E Targ Sym T2 Total Sym T2 3 Cont Sym T2 Targ Sym T2 Total Sym T2 4 Cont Sym T1 Targ Sym T2 Total Sym T2 Keeping 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 Time Now = 814.1367 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 14.2000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 14.3000 0.63341990E+02 20.0000 0.43996153E+02 30.0000 0.13361119E+02 40.0000 0.53802704E+01 Sigma MIXED at all energies Eng 14.3000 0.55593191E+02 20.0000 0.36997816E+02 30.0000 0.11026877E+02 40.0000 0.44427667E+01 Sigma VELOCITY at all energies Eng 14.3000 0.48865610E+02 20.0000 0.31189758E+02 30.0000 0.91424967E+01 40.0000 0.36867318E+01 Beta LENGTH at all energies Eng 14.3000 0.18856790E+00 20.0000 0.99641288E+00 30.0000 0.10956076E+01 40.0000 0.11164777E+01 Beta MIXED at all energies Eng 14.3000 0.16063476E+00 20.0000 0.10008454E+01 30.0000 0.11151810E+01 40.0000 0.11403698E+01 Beta VELOCITY at all energies Eng 14.3000 0.13316363E+00 20.0000 0.10026700E+01 30.0000 0.11295080E+01 40.0000 0.11579946E+01 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 14.3000 63.3420 55.5932 48.8656 0.1886 0.1606 0.1332 EPhi 20.0000 43.9962 36.9978 31.1898 0.9964 1.0008 1.0027 EPhi 30.0000 13.3611 11.0269 9.1425 1.0956 1.1152 1.1295 EPhi 40.0000 5.3803 4.4428 3.6867 1.1165 1.1404 1.1580 Time Now = 814.1698 Delta time = 0.0330 End CrossSection + Command FileName + 'DumpOut' '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidy.dat' Opening file /Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidy.dat at position REWIND + Command DumpIdy + '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' 5.8 Taking dipole matrix from file /Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 814.1773 Delta time = 0.0076 End CnvIdy ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- Use photoelectron kinetic energy = 5.800000 eV Corresponding photon energy = 20.000000 eV Scale Factor to square root of Mbarn = 0.24350246E+01 0.33130194E+01 Sym Cont =A1 Targ =T2 Total =T2 Sym Cont = 1 Targ = 5 Total = 5 NGroup = 5 Energy = 0.58000000E+01 LMax = 11 nrdimTarg = 3 NDipoleMatrixTypes = -100 m l mu ip it Value Tst5I2R 0 0 1 1 1 -0.35118604E+00 -0.11159101E+01 Tst5I2R -2 3 1 1 1 0.44971878E+00 -0.10106914E+00 Tst5I2R 2 3 1 1 1 -0.44971878E+00 0.10106914E+00 Tst5I2R -4 4 1 1 1 0.46130775E-01 0.25355877E-02 Tst5I2R 0 4 1 1 1 0.77191552E-01 0.42428498E-02 Tst5I2R 4 4 1 1 1 0.46130775E-01 0.25355877E-02 Tst5I2R -4 6 1 1 1 -0.10851321E-02 -0.15457482E-03 Tst5I2R 0 6 1 1 1 0.58002749E-03 0.82623719E-04 Tst5I2R 4 6 1 1 1 -0.10851321E-02 -0.15457482E-03 Tst5I2R -6 7 1 1 1 -0.75531659E-04 0.18666764E-04 Tst5I2R -2 7 1 1 1 -0.82111570E-04 0.20292912E-04 Tst5I2R 2 7 1 1 1 0.82111570E-04 -0.20292912E-04 Tst5I2R 6 7 1 1 1 0.75531659E-04 -0.18666764E-04 Tst5I2R -8 8 1 1 1 -0.20686367E-05 0.85770546E-06 Tst5I2R -4 8 1 1 1 -0.13577086E-05 0.56293793E-06 Tst5I2R 0 8 1 1 1 -0.36104400E-05 0.14969734E-05 Tst5I2R 4 8 1 1 1 -0.13577086E-05 0.56293793E-06 Tst5I2R 8 8 1 1 1 -0.20686367E-05 0.85770546E-06 Tst5I2R -6 9 1 1 1 0.12959884E-05 -0.23320704E-05 Tst5I2R -2 9 1 1 1 -0.62257271E-06 0.11202904E-05 Tst5I2R 2 9 1 1 1 0.62257271E-06 -0.11202904E-05 Tst5I2R 6 9 1 1 1 -0.12959884E-05 0.23320704E-05 Tst5I2R -8 10 1 1 1 0.13495787E-06 -0.20763278E-06 Tst5I2R -4 10 1 1 1 0.11338729E-06 -0.17444642E-06 Tst5I2R 0 10 1 1 1 -0.11252501E-06 0.17311982E-06 Tst5I2R 4 10 1 1 1 0.11338729E-06 -0.17444642E-06 Tst5I2R 8 10 1 1 1 0.13495787E-06 -0.20763278E-06 Tst5I2R -2 11 1 1 1 0.61777857E-08 -0.79186221E-08 Tst5I2R 2 11 1 1 1 -0.61777857E-08 0.79186221E-08 Tst5I2R 0 0 -1 1 1 -0.35118604E+00 -0.11159101E+01 Tst5I2R -2 3 -1 1 1 0.44971878E+00 -0.10106914E+00 Tst5I2R 2 3 -1 1 1 -0.44971878E+00 0.10106914E+00 Tst5I2R -4 4 -1 1 1 0.46130775E-01 0.25355877E-02 Tst5I2R 0 4 -1 1 1 0.77191552E-01 0.42428498E-02 Tst5I2R 4 4 -1 1 1 0.46130775E-01 0.25355877E-02 Tst5I2R -4 6 -1 1 1 -0.10851321E-02 -0.15457482E-03 Tst5I2R 0 6 -1 1 1 0.58002749E-03 0.82623719E-04 Tst5I2R 4 6 -1 1 1 -0.10851321E-02 -0.15457482E-03 Tst5I2R -6 7 -1 1 1 -0.75531659E-04 0.18666764E-04 Tst5I2R -2 7 -1 1 1 -0.82111570E-04 0.20292912E-04 Tst5I2R 2 7 -1 1 1 0.82111570E-04 -0.20292912E-04 Tst5I2R 6 7 -1 1 1 0.75531659E-04 -0.18666764E-04 Tst5I2R -8 8 -1 1 1 -0.20686367E-05 0.85770546E-06 Tst5I2R -4 8 -1 1 1 -0.13577086E-05 0.56293793E-06 Tst5I2R 0 8 -1 1 1 -0.36104400E-05 0.14969734E-05 Tst5I2R 4 8 -1 1 1 -0.13577086E-05 0.56293793E-06 Tst5I2R 8 8 -1 1 1 -0.20686367E-05 0.85770546E-06 Tst5I2R -6 9 -1 1 1 0.12959884E-05 -0.23320704E-05 Tst5I2R -2 9 -1 1 1 -0.62257271E-06 0.11202904E-05 Tst5I2R 2 9 -1 1 1 0.62257271E-06 -0.11202904E-05 Tst5I2R 6 9 -1 1 1 -0.12959884E-05 0.23320704E-05 Tst5I2R -8 10 -1 1 1 0.13495787E-06 -0.20763278E-06 Tst5I2R -4 10 -1 1 1 0.11338729E-06 -0.17444642E-06 Tst5I2R 0 10 -1 1 1 -0.11252501E-06 0.17311982E-06 Tst5I2R 4 10 -1 1 1 0.11338729E-06 -0.17444642E-06 Tst5I2R 8 10 -1 1 1 0.13495787E-06 -0.20763278E-06 Tst5I2R -2 11 -1 1 1 0.61777857E-08 -0.79186221E-08 Tst5I2R 2 11 -1 1 1 -0.61777857E-08 0.79186221E-08 Tst5I2R 0 0 1 2 1 -0.31879588E+00 -0.10391790E+01 Tst5I2R -2 3 1 2 1 0.39297381E+00 -0.98383067E-01 Tst5I2R 2 3 1 2 1 -0.39297381E+00 0.98383067E-01 Tst5I2R -4 4 1 2 1 0.40856293E-01 0.15939976E-02 Tst5I2R 0 4 1 2 1 0.68365655E-01 0.26672681E-02 Tst5I2R 4 4 1 2 1 0.40856293E-01 0.15939976E-02 Tst5I2R -4 6 1 2 1 -0.10811141E-02 -0.56982129E-03 Tst5I2R 0 6 1 2 1 0.57787982E-03 0.30458229E-03 Tst5I2R 4 6 1 2 1 -0.10811141E-02 -0.56982129E-03 Tst5I2R -6 7 1 2 1 -0.70297336E-04 -0.41043588E-04 Tst5I2R -2 7 1 2 1 -0.76421262E-04 -0.44619084E-04 Tst5I2R 2 7 1 2 1 0.76421262E-04 0.44619084E-04 Tst5I2R 6 7 1 2 1 0.70297336E-04 0.41043588E-04 Tst5I2R -8 8 1 2 1 -0.16248348E-05 -0.89698435E-06 Tst5I2R -4 8 1 2 1 -0.10664280E-05 -0.58871785E-06 Tst5I2R 0 8 1 2 1 -0.28358623E-05 -0.15655278E-05 Tst5I2R 4 8 1 2 1 -0.10664280E-05 -0.58871785E-06 Tst5I2R 8 8 1 2 1 -0.16248348E-05 -0.89698435E-06 Tst5I2R -6 9 1 2 1 0.71517488E-06 -0.43555696E-06 Tst5I2R -2 9 1 2 1 -0.34355890E-06 0.20923479E-06 Tst5I2R 2 9 1 2 1 0.34355890E-06 -0.20923479E-06 Tst5I2R 6 9 1 2 1 -0.71517488E-06 0.43555696E-06 Tst5I2R -8 10 1 2 1 0.67826484E-07 -0.56802940E-07 Tst5I2R -4 10 1 2 1 0.56985645E-07 -0.47724016E-07 Tst5I2R 0 10 1 2 1 -0.56552288E-07 0.47361090E-07 Tst5I2R 4 10 1 2 1 0.56985645E-07 -0.47724016E-07 Tst5I2R 8 10 1 2 1 0.67826484E-07 -0.56802940E-07 Tst5I2R 0 0 -1 2 1 -0.31879588E+00 -0.10391790E+01 Tst5I2R -2 3 -1 2 1 0.39297381E+00 -0.98383067E-01 Tst5I2R 2 3 -1 2 1 -0.39297381E+00 0.98383067E-01 Tst5I2R -4 4 -1 2 1 0.40856293E-01 0.15939976E-02 Tst5I2R 0 4 -1 2 1 0.68365655E-01 0.26672681E-02 Tst5I2R 4 4 -1 2 1 0.40856293E-01 0.15939976E-02 Tst5I2R -4 6 -1 2 1 -0.10811141E-02 -0.56982129E-03 Tst5I2R 0 6 -1 2 1 0.57787982E-03 0.30458229E-03 Tst5I2R 4 6 -1 2 1 -0.10811141E-02 -0.56982129E-03 Tst5I2R -6 7 -1 2 1 -0.70297336E-04 -0.41043588E-04 Tst5I2R -2 7 -1 2 1 -0.76421262E-04 -0.44619084E-04 Tst5I2R 2 7 -1 2 1 0.76421262E-04 0.44619084E-04 Tst5I2R 6 7 -1 2 1 0.70297336E-04 0.41043588E-04 Tst5I2R -8 8 -1 2 1 -0.16248348E-05 -0.89698435E-06 Tst5I2R -4 8 -1 2 1 -0.10664280E-05 -0.58871785E-06 Tst5I2R 0 8 -1 2 1 -0.28358623E-05 -0.15655278E-05 Tst5I2R 4 8 -1 2 1 -0.10664280E-05 -0.58871785E-06 Tst5I2R 8 8 -1 2 1 -0.16248348E-05 -0.89698435E-06 Tst5I2R -6 9 -1 2 1 0.71517488E-06 -0.43555696E-06 Tst5I2R -2 9 -1 2 1 -0.34355890E-06 0.20923479E-06 Tst5I2R 2 9 -1 2 1 0.34355890E-06 -0.20923479E-06 Tst5I2R 6 9 -1 2 1 -0.71517488E-06 0.43555696E-06 Tst5I2R -8 10 -1 2 1 0.67826484E-07 -0.56802940E-07 Tst5I2R -4 10 -1 2 1 0.56985645E-07 -0.47724016E-07 Tst5I2R 0 10 -1 2 1 -0.56552288E-07 0.47361090E-07 Tst5I2R 4 10 -1 2 1 0.56985645E-07 -0.47724016E-07 Tst5I2R 8 10 -1 2 1 0.67826484E-07 -0.56802940E-07 Tst5I2R 0 0 1 1 2 -0.11159101E+01 0.35118604E+00 Tst5I2R -2 3 1 1 2 -0.10106914E+00 -0.44971878E+00 Tst5I2R 2 3 1 1 2 0.10106914E+00 0.44971878E+00 Tst5I2R -4 4 1 1 2 0.25355877E-02 -0.46130775E-01 Tst5I2R 0 4 1 1 2 0.42428498E-02 -0.77191552E-01 Tst5I2R 4 4 1 1 2 0.25355877E-02 -0.46130775E-01 Tst5I2R -4 6 1 1 2 -0.15457482E-03 0.10851321E-02 Tst5I2R 0 6 1 1 2 0.82623719E-04 -0.58002749E-03 Tst5I2R 4 6 1 1 2 -0.15457482E-03 0.10851321E-02 Tst5I2R -6 7 1 1 2 0.18666764E-04 0.75531659E-04 Tst5I2R -2 7 1 1 2 0.20292912E-04 0.82111570E-04 Tst5I2R 2 7 1 1 2 -0.20292912E-04 -0.82111570E-04 Tst5I2R 6 7 1 1 2 -0.18666764E-04 -0.75531659E-04 Tst5I2R -8 8 1 1 2 0.85770546E-06 0.20686367E-05 Tst5I2R -4 8 1 1 2 0.56293793E-06 0.13577086E-05 Tst5I2R 0 8 1 1 2 0.14969734E-05 0.36104400E-05 Tst5I2R 4 8 1 1 2 0.56293793E-06 0.13577086E-05 Tst5I2R 8 8 1 1 2 0.85770546E-06 0.20686367E-05 Tst5I2R -6 9 1 1 2 -0.23320704E-05 -0.12959884E-05 Tst5I2R -2 9 1 1 2 0.11202904E-05 0.62257271E-06 Tst5I2R 2 9 1 1 2 -0.11202904E-05 -0.62257271E-06 Tst5I2R 6 9 1 1 2 0.23320704E-05 0.12959884E-05 Tst5I2R -8 10 1 1 2 -0.20763278E-06 -0.13495787E-06 Tst5I2R -4 10 1 1 2 -0.17444642E-06 -0.11338729E-06 Tst5I2R 0 10 1 1 2 0.17311982E-06 0.11252501E-06 Tst5I2R 4 10 1 1 2 -0.17444642E-06 -0.11338729E-06 Tst5I2R 8 10 1 1 2 -0.20763278E-06 -0.13495787E-06 Tst5I2R -2 11 1 1 2 -0.79186221E-08 -0.61777857E-08 Tst5I2R 2 11 1 1 2 0.79186221E-08 0.61777857E-08 Tst5I2R 0 0 -1 1 2 0.11159101E+01 -0.35118604E+00 Tst5I2R -2 3 -1 1 2 0.10106914E+00 0.44971878E+00 Tst5I2R 2 3 -1 1 2 -0.10106914E+00 -0.44971878E+00 Tst5I2R -4 4 -1 1 2 -0.25355877E-02 0.46130775E-01 Tst5I2R 0 4 -1 1 2 -0.42428498E-02 0.77191552E-01 Tst5I2R 4 4 -1 1 2 -0.25355877E-02 0.46130775E-01 Tst5I2R -4 6 -1 1 2 0.15457482E-03 -0.10851321E-02 Tst5I2R 0 6 -1 1 2 -0.82623719E-04 0.58002749E-03 Tst5I2R 4 6 -1 1 2 0.15457482E-03 -0.10851321E-02 Tst5I2R -6 7 -1 1 2 -0.18666764E-04 -0.75531659E-04 Tst5I2R -2 7 -1 1 2 -0.20292912E-04 -0.82111570E-04 Tst5I2R 2 7 -1 1 2 0.20292912E-04 0.82111570E-04 Tst5I2R 6 7 -1 1 2 0.18666764E-04 0.75531659E-04 Tst5I2R -8 8 -1 1 2 -0.85770546E-06 -0.20686367E-05 Tst5I2R -4 8 -1 1 2 -0.56293793E-06 -0.13577086E-05 Tst5I2R 0 8 -1 1 2 -0.14969734E-05 -0.36104400E-05 Tst5I2R 4 8 -1 1 2 -0.56293793E-06 -0.13577086E-05 Tst5I2R 8 8 -1 1 2 -0.85770546E-06 -0.20686367E-05 Tst5I2R -6 9 -1 1 2 0.23320704E-05 0.12959884E-05 Tst5I2R -2 9 -1 1 2 -0.11202904E-05 -0.62257271E-06 Tst5I2R 2 9 -1 1 2 0.11202904E-05 0.62257271E-06 Tst5I2R 6 9 -1 1 2 -0.23320704E-05 -0.12959884E-05 Tst5I2R -8 10 -1 1 2 0.20763278E-06 0.13495787E-06 Tst5I2R -4 10 -1 1 2 0.17444642E-06 0.11338729E-06 Tst5I2R 0 10 -1 1 2 -0.17311982E-06 -0.11252501E-06 Tst5I2R 4 10 -1 1 2 0.17444642E-06 0.11338729E-06 Tst5I2R 8 10 -1 1 2 0.20763278E-06 0.13495787E-06 Tst5I2R -2 11 -1 1 2 0.79186221E-08 0.61777857E-08 Tst5I2R 2 11 -1 1 2 -0.79186221E-08 -0.61777857E-08 Tst5I2R 0 0 1 2 2 -0.10391790E+01 0.31879588E+00 Tst5I2R -2 3 1 2 2 -0.98383067E-01 -0.39297381E+00 Tst5I2R 2 3 1 2 2 0.98383067E-01 0.39297381E+00 Tst5I2R -4 4 1 2 2 0.15939976E-02 -0.40856293E-01 Tst5I2R 0 4 1 2 2 0.26672681E-02 -0.68365655E-01 Tst5I2R 4 4 1 2 2 0.15939976E-02 -0.40856293E-01 Tst5I2R -4 6 1 2 2 -0.56982129E-03 0.10811141E-02 Tst5I2R 0 6 1 2 2 0.30458229E-03 -0.57787982E-03 Tst5I2R 4 6 1 2 2 -0.56982129E-03 0.10811141E-02 Tst5I2R -6 7 1 2 2 -0.41043588E-04 0.70297336E-04 Tst5I2R -2 7 1 2 2 -0.44619084E-04 0.76421262E-04 Tst5I2R 2 7 1 2 2 0.44619084E-04 -0.76421262E-04 Tst5I2R 6 7 1 2 2 0.41043588E-04 -0.70297336E-04 Tst5I2R -8 8 1 2 2 -0.89698435E-06 0.16248348E-05 Tst5I2R -4 8 1 2 2 -0.58871785E-06 0.10664280E-05 Tst5I2R 0 8 1 2 2 -0.15655278E-05 0.28358623E-05 Tst5I2R 4 8 1 2 2 -0.58871785E-06 0.10664280E-05 Tst5I2R 8 8 1 2 2 -0.89698435E-06 0.16248348E-05 Tst5I2R -6 9 1 2 2 -0.43555696E-06 -0.71517488E-06 Tst5I2R -2 9 1 2 2 0.20923479E-06 0.34355890E-06 Tst5I2R 2 9 1 2 2 -0.20923479E-06 -0.34355890E-06 Tst5I2R 6 9 1 2 2 0.43555696E-06 0.71517488E-06 Tst5I2R -8 10 1 2 2 -0.56802940E-07 -0.67826484E-07 Tst5I2R -4 10 1 2 2 -0.47724016E-07 -0.56985645E-07 Tst5I2R 0 10 1 2 2 0.47361090E-07 0.56552288E-07 Tst5I2R 4 10 1 2 2 -0.47724016E-07 -0.56985645E-07 Tst5I2R 8 10 1 2 2 -0.56802940E-07 -0.67826484E-07 Tst5I2R 0 0 -1 2 2 0.10391790E+01 -0.31879588E+00 Tst5I2R -2 3 -1 2 2 0.98383067E-01 0.39297381E+00 Tst5I2R 2 3 -1 2 2 -0.98383067E-01 -0.39297381E+00 Tst5I2R -4 4 -1 2 2 -0.15939976E-02 0.40856293E-01 Tst5I2R 0 4 -1 2 2 -0.26672681E-02 0.68365655E-01 Tst5I2R 4 4 -1 2 2 -0.15939976E-02 0.40856293E-01 Tst5I2R -4 6 -1 2 2 0.56982129E-03 -0.10811141E-02 Tst5I2R 0 6 -1 2 2 -0.30458229E-03 0.57787982E-03 Tst5I2R 4 6 -1 2 2 0.56982129E-03 -0.10811141E-02 Tst5I2R -6 7 -1 2 2 0.41043588E-04 -0.70297336E-04 Tst5I2R -2 7 -1 2 2 0.44619084E-04 -0.76421262E-04 Tst5I2R 2 7 -1 2 2 -0.44619084E-04 0.76421262E-04 Tst5I2R 6 7 -1 2 2 -0.41043588E-04 0.70297336E-04 Tst5I2R -8 8 -1 2 2 0.89698435E-06 -0.16248348E-05 Tst5I2R -4 8 -1 2 2 0.58871785E-06 -0.10664280E-05 Tst5I2R 0 8 -1 2 2 0.15655278E-05 -0.28358623E-05 Tst5I2R 4 8 -1 2 2 0.58871785E-06 -0.10664280E-05 Tst5I2R 8 8 -1 2 2 0.89698435E-06 -0.16248348E-05 Tst5I2R -6 9 -1 2 2 0.43555696E-06 0.71517488E-06 Tst5I2R -2 9 -1 2 2 -0.20923479E-06 -0.34355890E-06 Tst5I2R 2 9 -1 2 2 0.20923479E-06 0.34355890E-06 Tst5I2R 6 9 -1 2 2 -0.43555696E-06 -0.71517488E-06 Tst5I2R -8 10 -1 2 2 0.56802940E-07 0.67826484E-07 Tst5I2R -4 10 -1 2 2 0.47724016E-07 0.56985645E-07 Tst5I2R 0 10 -1 2 2 -0.47361090E-07 -0.56552288E-07 Tst5I2R 4 10 -1 2 2 0.47724016E-07 0.56985645E-07 Tst5I2R 8 10 -1 2 2 0.56802940E-07 0.67826484E-07 Tst5I2R 0 0 0 1 3 0.15781352E+01 -0.49665206E+00 Tst5I2R -2 3 0 1 3 0.14293335E+00 0.63599840E+00 Tst5I2R 2 3 0 1 3 -0.14293335E+00 -0.63599840E+00 Tst5I2R -4 4 0 1 3 -0.35858625E-02 0.65238768E-01 Tst5I2R 0 4 0 1 3 -0.60002957E-02 0.10916534E+00 Tst5I2R 4 4 0 1 3 -0.35858625E-02 0.65238768E-01 Tst5I2R -4 6 0 1 3 0.21860181E-03 -0.15346085E-02 Tst5I2R 0 6 0 1 3 -0.11684758E-03 0.82028274E-03 Tst5I2R 4 6 0 1 3 0.21860181E-03 -0.15346085E-02 Tst5I2R -6 7 0 1 3 -0.26398792E-04 -0.10681790E-03 Tst5I2R -2 7 0 1 3 -0.28698512E-04 -0.11612330E-03 Tst5I2R 2 7 0 1 3 0.28698512E-04 0.11612330E-03 Tst5I2R 6 7 0 1 3 0.26398792E-04 0.10681790E-03 Tst5I2R -8 8 0 1 3 -0.12129787E-05 -0.29254940E-05 Tst5I2R -4 8 0 1 3 -0.79611446E-06 -0.19200899E-05 Tst5I2R 0 8 0 1 3 -0.21170401E-05 -0.51059333E-05 Tst5I2R 4 8 0 1 3 -0.79611446E-06 -0.19200899E-05 Tst5I2R 8 8 0 1 3 -0.12129787E-05 -0.29254940E-05 Tst5I2R -6 9 0 1 3 0.32980456E-05 0.18328044E-05 Tst5I2R -2 9 0 1 3 -0.15843298E-05 -0.88045076E-06 Tst5I2R 2 9 0 1 3 0.15843298E-05 0.88045076E-06 Tst5I2R 6 9 0 1 3 -0.32980456E-05 -0.18328044E-05 Tst5I2R -8 10 0 1 3 0.29363709E-06 0.19085925E-06 Tst5I2R -4 10 0 1 3 0.24670450E-06 0.16035384E-06 Tst5I2R 0 10 0 1 3 -0.24482839E-06 -0.15913440E-06 Tst5I2R 4 10 0 1 3 0.24670450E-06 0.16035384E-06 Tst5I2R 8 10 0 1 3 0.29363709E-06 0.19085925E-06 Tst5I2R -10 11 0 1 3 0.99052622E-08 0.77276811E-08 Tst5I2R -2 11 0 1 3 0.11198623E-07 0.87367083E-08 Tst5I2R 2 11 0 1 3 -0.11198623E-07 -0.87367083E-08 Tst5I2R 10 11 0 1 3 -0.99052622E-08 -0.77276811E-08 Tst5I2R 0 0 0 2 3 0.14696211E+01 -0.45084546E+00 Tst5I2R -2 3 0 2 3 0.13913467E+00 0.55574889E+00 Tst5I2R 2 3 0 2 3 -0.13913467E+00 -0.55574889E+00 Tst5I2R -4 4 0 2 3 -0.22542530E-02 0.57779524E-01 Tst5I2R 0 4 0 2 3 -0.37720867E-02 0.96683637E-01 Tst5I2R 4 4 0 2 3 -0.22542530E-02 0.57779524E-01 Tst5I2R -4 6 0 2 3 0.80584899E-03 -0.15289263E-02 Tst5I2R 0 6 0 2 3 -0.43074440E-03 0.81724548E-03 Tst5I2R 4 6 0 2 3 0.80584899E-03 -0.15289263E-02 Tst5I2R -6 7 0 2 3 0.58044398E-04 -0.99415446E-04 Tst5I2R -2 7 0 2 3 0.63100914E-04 -0.10807598E-03 Tst5I2R 2 7 0 2 3 -0.63100914E-04 0.10807598E-03 Tst5I2R 6 7 0 2 3 -0.58044398E-04 0.99415446E-04 Tst5I2R -8 8 0 2 3 0.12685274E-05 -0.22978635E-05 Tst5I2R -4 8 0 2 3 0.83257277E-06 -0.15081570E-05 Tst5I2R 0 8 0 2 3 0.22139906E-05 -0.40105149E-05 Tst5I2R 4 8 0 2 3 0.83257277E-06 -0.15081570E-05 Tst5I2R 8 8 0 2 3 0.12685274E-05 -0.22978635E-05 Tst5I2R -6 9 0 2 3 0.61597056E-06 0.10114100E-05 Tst5I2R -2 9 0 2 3 -0.29590268E-06 -0.48586566E-06 Tst5I2R 2 9 0 2 3 0.29590268E-06 0.48586566E-06 Tst5I2R 6 9 0 2 3 -0.61597056E-06 -0.10114100E-05 Tst5I2R -8 10 0 2 3 0.80331489E-07 0.95921133E-07 Tst5I2R -4 10 0 2 3 0.67491950E-07 0.80589872E-07 Tst5I2R 0 10 0 2 3 -0.66978696E-07 -0.79977012E-07 Tst5I2R 4 10 0 2 3 0.67491950E-07 0.80589872E-07 Tst5I2R 8 10 0 2 3 0.80331489E-07 0.95921133E-07 Sym Cont =E Targ =T2 Total =T2 Sym Cont = 3 Targ = 5 Total = 5 NGroup = 5 Energy = 0.58000000E+01 LMax = 11 nrdimTarg = 3 NDipoleMatrixTypes = -100 m l mu ip it Value Tst5I2R -2 2 1 1 1 -0.15388067E+01 0.53206158E+00 Tst5I2R 0 2 1 1 1 -0.12564304E+01 0.43442646E+00 Tst5I2R 2 2 1 1 1 -0.15388067E+01 0.53206158E+00 Tst5I2R -4 4 1 1 1 0.23448754E-01 0.80826927E-02 Tst5I2R -2 4 1 1 1 0.53176775E-01 0.18329824E-01 Tst5I2R 0 4 1 1 1 -0.28026621E-01 -0.96606656E-02 Tst5I2R 2 4 1 1 1 0.53176775E-01 0.18329824E-01 Tst5I2R 4 4 1 1 1 0.23448754E-01 0.80826927E-02 Tst5I2R -4 5 1 1 1 0.10007711E-01 0.68060893E-02 Tst5I2R -2 5 1 1 1 0.57779549E-02 0.39294975E-02 Tst5I2R 2 5 1 1 1 -0.57779549E-02 -0.39294975E-02 Tst5I2R 4 5 1 1 1 -0.10007711E-01 -0.68060893E-02 Tst5I2R -6 6 1 1 1 0.38765680E-03 0.25934865E-03 Tst5I2R -4 6 1 1 1 0.95434507E-04 0.63847223E-04 Tst5I2R -2 6 1 1 1 0.26135816E-03 0.17485282E-03 Tst5I2R 0 6 1 1 1 0.35708323E-03 0.23889443E-03 Tst5I2R 2 6 1 1 1 0.26135816E-03 0.17485282E-03 Tst5I2R 4 6 1 1 1 0.95434507E-04 0.63847223E-04 Tst5I2R 6 6 1 1 1 0.38765680E-03 0.25934865E-03 Tst5I2R -6 7 1 1 1 -0.16731287E-04 -0.24848432E-04 Tst5I2R -4 7 1 1 1 -0.39375304E-04 -0.58478142E-04 Tst5I2R -2 7 1 1 1 0.15390546E-04 0.22857233E-04 Tst5I2R 2 7 1 1 1 -0.15390546E-04 -0.22857233E-04 Tst5I2R 4 7 1 1 1 0.39375304E-04 0.58478142E-04 Tst5I2R 6 7 1 1 1 0.16731287E-04 0.24848432E-04 Tst5I2R -8 8 1 1 1 -0.66942760E-06 -0.46374337E-06 Tst5I2R -6 8 1 1 1 -0.72178812E-05 -0.73709441E-06 Tst5I2R -4 8 1 1 1 -0.33929291E-05 -0.16113050E-06 Tst5I2R -2 8 1 1 1 -0.55272760E-06 -0.90475571E-06 Tst5I2R 0 8 1 1 1 0.33189369E-05 0.65259901E-06 Tst5I2R 2 8 1 1 1 -0.55272760E-06 -0.90475571E-06 Tst5I2R 4 8 1 1 1 -0.33929291E-05 -0.16113050E-06 Tst5I2R 6 8 1 1 1 -0.72178812E-05 -0.73709441E-06 Tst5I2R 8 8 1 1 1 -0.66942760E-06 -0.46374337E-06 Tst5I2R -8 9 1 1 1 -0.42566460E-06 0.18997151E-06 Tst5I2R -6 9 1 1 1 -0.12644123E-06 0.56429948E-07 Tst5I2R -4 9 1 1 1 -0.27314427E-06 0.12190262E-06 Tst5I2R -2 9 1 1 1 -0.26320840E-06 0.11746830E-06 Tst5I2R 2 9 1 1 1 0.26320840E-06 -0.11746830E-06 Tst5I2R 4 9 1 1 1 0.27314427E-06 -0.12190262E-06 Tst5I2R 6 9 1 1 1 0.12644123E-06 -0.56429948E-07 Tst5I2R 8 9 1 1 1 0.42566460E-06 -0.18997151E-06 Tst5I2R -10 10 1 1 1 -0.89852828E-08 0.50622460E-08 Tst5I2R -8 10 1 1 1 0.16074298E-07 -0.14556449E-07 Tst5I2R -6 10 1 1 1 0.37552785E-07 -0.34227642E-07 Tst5I2R -4 10 1 1 1 -0.17156263E-07 0.14286897E-07 Tst5I2R -2 10 1 1 1 -0.13820333E-07 0.10349648E-07 Tst5I2R 2 10 1 1 1 -0.13820333E-07 0.10349648E-07 Tst5I2R 4 10 1 1 1 -0.17156263E-07 0.14286897E-07 Tst5I2R 6 10 1 1 1 0.37552785E-07 -0.34227642E-07 Tst5I2R 8 10 1 1 1 0.16074298E-07 -0.14556449E-07 Tst5I2R 10 10 1 1 1 -0.89852828E-08 0.50622460E-08 Tst5I2R -2 2 -1 1 1 -0.15388067E+01 0.53206158E+00 Tst5I2R 0 2 -1 1 1 -0.12564304E+01 0.43442646E+00 Tst5I2R 2 2 -1 1 1 -0.15388067E+01 0.53206158E+00 Tst5I2R -4 4 -1 1 1 0.23448754E-01 0.80826927E-02 Tst5I2R -2 4 -1 1 1 0.53176775E-01 0.18329824E-01 Tst5I2R 0 4 -1 1 1 -0.28026621E-01 -0.96606656E-02 Tst5I2R 2 4 -1 1 1 0.53176775E-01 0.18329824E-01 Tst5I2R 4 4 -1 1 1 0.23448754E-01 0.80826927E-02 Tst5I2R -4 5 -1 1 1 0.10007711E-01 0.68060893E-02 Tst5I2R -2 5 -1 1 1 0.57779549E-02 0.39294975E-02 Tst5I2R 2 5 -1 1 1 -0.57779549E-02 -0.39294975E-02 Tst5I2R 4 5 -1 1 1 -0.10007711E-01 -0.68060893E-02 Tst5I2R -6 6 -1 1 1 0.38765680E-03 0.25934865E-03 Tst5I2R -4 6 -1 1 1 0.95434507E-04 0.63847223E-04 Tst5I2R -2 6 -1 1 1 0.26135816E-03 0.17485282E-03 Tst5I2R 0 6 -1 1 1 0.35708323E-03 0.23889443E-03 Tst5I2R 2 6 -1 1 1 0.26135816E-03 0.17485282E-03 Tst5I2R 4 6 -1 1 1 0.95434507E-04 0.63847223E-04 Tst5I2R 6 6 -1 1 1 0.38765680E-03 0.25934865E-03 Tst5I2R -6 7 -1 1 1 -0.16731287E-04 -0.24848432E-04 Tst5I2R -4 7 -1 1 1 -0.39375304E-04 -0.58478142E-04 Tst5I2R -2 7 -1 1 1 0.15390546E-04 0.22857233E-04 Tst5I2R 2 7 -1 1 1 -0.15390546E-04 -0.22857233E-04 Tst5I2R 4 7 -1 1 1 0.39375304E-04 0.58478142E-04 Tst5I2R 6 7 -1 1 1 0.16731287E-04 0.24848432E-04 Tst5I2R -8 8 -1 1 1 -0.66942760E-06 -0.46374337E-06 Tst5I2R -6 8 -1 1 1 -0.72178812E-05 -0.73709441E-06 Tst5I2R -4 8 -1 1 1 -0.33929291E-05 -0.16113050E-06 Tst5I2R -2 8 -1 1 1 -0.55272760E-06 -0.90475571E-06 Tst5I2R 0 8 -1 1 1 0.33189369E-05 0.65259901E-06 Tst5I2R 2 8 -1 1 1 -0.55272760E-06 -0.90475571E-06 Tst5I2R 4 8 -1 1 1 -0.33929291E-05 -0.16113050E-06 Tst5I2R 6 8 -1 1 1 -0.72178812E-05 -0.73709441E-06 Tst5I2R 8 8 -1 1 1 -0.66942760E-06 -0.46374337E-06 Tst5I2R -8 9 -1 1 1 -0.42566460E-06 0.18997151E-06 Tst5I2R -6 9 -1 1 1 -0.12644123E-06 0.56429948E-07 Tst5I2R -4 9 -1 1 1 -0.27314427E-06 0.12190262E-06 Tst5I2R -2 9 -1 1 1 -0.26320840E-06 0.11746830E-06 Tst5I2R 2 9 -1 1 1 0.26320840E-06 -0.11746830E-06 Tst5I2R 4 9 -1 1 1 0.27314427E-06 -0.12190262E-06 Tst5I2R 6 9 -1 1 1 0.12644123E-06 -0.56429948E-07 Tst5I2R 8 9 -1 1 1 0.42566460E-06 -0.18997151E-06 Tst5I2R -10 10 -1 1 1 -0.89852828E-08 0.50622460E-08 Tst5I2R -8 10 -1 1 1 0.16074298E-07 -0.14556449E-07 Tst5I2R -6 10 -1 1 1 0.37552785E-07 -0.34227642E-07 Tst5I2R -4 10 -1 1 1 -0.17156263E-07 0.14286897E-07 Tst5I2R -2 10 -1 1 1 -0.13820333E-07 0.10349648E-07 Tst5I2R 2 10 -1 1 1 -0.13820333E-07 0.10349648E-07 Tst5I2R 4 10 -1 1 1 -0.17156263E-07 0.14286897E-07 Tst5I2R 6 10 -1 1 1 0.37552785E-07 -0.34227642E-07 Tst5I2R 8 10 -1 1 1 0.16074298E-07 -0.14556449E-07 Tst5I2R 10 10 -1 1 1 -0.89852828E-08 0.50622460E-08 Tst5I2R -2 2 1 2 1 -0.13512948E+01 0.46718097E+00 Tst5I2R 0 2 1 2 1 -0.11033276E+01 0.38145166E+00 Tst5I2R 2 2 1 2 1 -0.13512948E+01 0.46718097E+00 Tst5I2R -4 4 1 2 1 0.19655701E-01 0.61981428E-02 Tst5I2R -2 4 1 2 1 0.44574940E-01 0.14056067E-01 Tst5I2R 0 4 1 2 1 -0.23493056E-01 -0.74081975E-02 Tst5I2R 2 4 1 2 1 0.44574940E-01 0.14056067E-01 Tst5I2R 4 4 1 2 1 0.19655701E-01 0.61981428E-02 Tst5I2R -4 5 1 2 1 0.86420230E-02 0.57480972E-02 Tst5I2R -2 5 1 2 1 0.49894743E-02 0.33186655E-02 Tst5I2R 2 5 1 2 1 -0.49894743E-02 -0.33186655E-02 Tst5I2R 4 5 1 2 1 -0.86420230E-02 -0.57480972E-02 Tst5I2R -6 6 1 2 1 0.36755277E-03 0.34127119E-03 Tst5I2R -4 6 1 2 1 0.90485237E-04 0.84015159E-04 Tst5I2R -2 6 1 2 1 0.24780403E-03 0.23008499E-03 Tst5I2R 0 6 1 2 1 0.33856476E-03 0.31435594E-03 Tst5I2R 2 6 1 2 1 0.24780403E-03 0.23008499E-03 Tst5I2R 4 6 1 2 1 0.90485237E-04 0.84015159E-04 Tst5I2R 6 6 1 2 1 0.36755277E-03 0.34127119E-03 Tst5I2R -6 7 1 2 1 -0.14298190E-04 -0.23374986E-04 Tst5I2R -4 7 1 2 1 -0.33649269E-04 -0.55010542E-04 Tst5I2R -2 7 1 2 1 0.13152422E-04 0.21501860E-04 Tst5I2R 2 7 1 2 1 -0.13152422E-04 -0.21501860E-04 Tst5I2R 4 7 1 2 1 0.33649269E-04 0.55010542E-04 Tst5I2R 6 7 1 2 1 0.14298190E-04 0.23374986E-04 Tst5I2R -8 8 1 2 1 -0.44502944E-06 -0.80539395E-06 Tst5I2R -6 8 1 2 1 -0.53119008E-05 -0.65983298E-05 Tst5I2R -4 8 1 2 1 -0.25193074E-05 -0.30110148E-05 Tst5I2R -2 8 1 2 1 -0.30458685E-06 -0.92029191E-06 Tst5I2R 0 8 1 2 1 0.24047426E-05 0.31875051E-05 Tst5I2R 2 8 1 2 1 -0.30458685E-06 -0.92029191E-06 Tst5I2R 4 8 1 2 1 -0.25193074E-05 -0.30110148E-05 Tst5I2R 6 8 1 2 1 -0.53119008E-05 -0.65983298E-05 Tst5I2R 8 8 1 2 1 -0.44502944E-06 -0.80539395E-06 Tst5I2R -8 9 1 2 1 -0.23843051E-06 -0.31892559E-06 Tst5I2R -6 9 1 2 1 -0.70824416E-07 -0.94735016E-07 Tst5I2R -4 9 1 2 1 -0.15299822E-06 -0.20465102E-06 Tst5I2R -2 9 1 2 1 -0.14743278E-06 -0.19720666E-06 Tst5I2R 2 9 1 2 1 0.14743278E-06 0.19720666E-06 Tst5I2R 4 9 1 2 1 0.15299822E-06 0.20465102E-06 Tst5I2R 6 9 1 2 1 0.70824416E-07 0.94735016E-07 Tst5I2R 8 9 1 2 1 0.23843051E-06 0.31892559E-06 Tst5I2R -8 10 1 2 1 0.10184960E-07 -0.85640634E-08 Tst5I2R -6 10 1 2 1 0.24008703E-07 -0.21014005E-07 Tst5I2R -4 10 1 2 1 -0.96565953E-08 0.34461298E-08 Tst5I2R 0 10 1 2 1 0.49696564E-08 -0.13597695E-07 Tst5I2R 4 10 1 2 1 -0.96565953E-08 0.34461298E-08 Tst5I2R 6 10 1 2 1 0.24008703E-07 -0.21014005E-07 Tst5I2R 8 10 1 2 1 0.10184960E-07 -0.85640634E-08 Tst5I2R -2 2 -1 2 1 -0.13512948E+01 0.46718097E+00 Tst5I2R 0 2 -1 2 1 -0.11033276E+01 0.38145166E+00 Tst5I2R 2 2 -1 2 1 -0.13512948E+01 0.46718097E+00 Tst5I2R -4 4 -1 2 1 0.19655701E-01 0.61981428E-02 Tst5I2R -2 4 -1 2 1 0.44574940E-01 0.14056067E-01 Tst5I2R 0 4 -1 2 1 -0.23493056E-01 -0.74081975E-02 Tst5I2R 2 4 -1 2 1 0.44574940E-01 0.14056067E-01 Tst5I2R 4 4 -1 2 1 0.19655701E-01 0.61981428E-02 Tst5I2R -4 5 -1 2 1 0.86420230E-02 0.57480972E-02 Tst5I2R -2 5 -1 2 1 0.49894743E-02 0.33186655E-02 Tst5I2R 2 5 -1 2 1 -0.49894743E-02 -0.33186655E-02 Tst5I2R 4 5 -1 2 1 -0.86420230E-02 -0.57480972E-02 Tst5I2R -6 6 -1 2 1 0.36755277E-03 0.34127119E-03 Tst5I2R -4 6 -1 2 1 0.90485237E-04 0.84015159E-04 Tst5I2R -2 6 -1 2 1 0.24780403E-03 0.23008499E-03 Tst5I2R 0 6 -1 2 1 0.33856476E-03 0.31435594E-03 Tst5I2R 2 6 -1 2 1 0.24780403E-03 0.23008499E-03 Tst5I2R 4 6 -1 2 1 0.90485237E-04 0.84015159E-04 Tst5I2R 6 6 -1 2 1 0.36755277E-03 0.34127119E-03 Tst5I2R -6 7 -1 2 1 -0.14298190E-04 -0.23374986E-04 Tst5I2R -4 7 -1 2 1 -0.33649269E-04 -0.55010542E-04 Tst5I2R -2 7 -1 2 1 0.13152422E-04 0.21501860E-04 Tst5I2R 2 7 -1 2 1 -0.13152422E-04 -0.21501860E-04 Tst5I2R 4 7 -1 2 1 0.33649269E-04 0.55010542E-04 Tst5I2R 6 7 -1 2 1 0.14298190E-04 0.23374986E-04 Tst5I2R -8 8 -1 2 1 -0.44502944E-06 -0.80539395E-06 Tst5I2R -6 8 -1 2 1 -0.53119008E-05 -0.65983298E-05 Tst5I2R -4 8 -1 2 1 -0.25193074E-05 -0.30110148E-05 Tst5I2R -2 8 -1 2 1 -0.30458685E-06 -0.92029191E-06 Tst5I2R 0 8 -1 2 1 0.24047426E-05 0.31875051E-05 Tst5I2R 2 8 -1 2 1 -0.30458685E-06 -0.92029191E-06 Tst5I2R 4 8 -1 2 1 -0.25193074E-05 -0.30110148E-05 Tst5I2R 6 8 -1 2 1 -0.53119008E-05 -0.65983298E-05 Tst5I2R 8 8 -1 2 1 -0.44502944E-06 -0.80539395E-06 Tst5I2R -8 9 -1 2 1 -0.23843051E-06 -0.31892559E-06 Tst5I2R -6 9 -1 2 1 -0.70824416E-07 -0.94735016E-07 Tst5I2R -4 9 -1 2 1 -0.15299822E-06 -0.20465102E-06 Tst5I2R -2 9 -1 2 1 -0.14743278E-06 -0.19720666E-06 Tst5I2R 2 9 -1 2 1 0.14743278E-06 0.19720666E-06 Tst5I2R 4 9 -1 2 1 0.15299822E-06 0.20465102E-06 Tst5I2R 6 9 -1 2 1 0.70824416E-07 0.94735016E-07 Tst5I2R 8 9 -1 2 1 0.23843051E-06 0.31892559E-06 Tst5I2R -8 10 -1 2 1 0.10184960E-07 -0.85640634E-08 Tst5I2R -6 10 -1 2 1 0.24008703E-07 -0.21014005E-07 Tst5I2R -4 10 -1 2 1 -0.96565953E-08 0.34461298E-08 Tst5I2R 0 10 -1 2 1 0.49696564E-08 -0.13597695E-07 Tst5I2R 4 10 -1 2 1 -0.96565953E-08 0.34461298E-08 Tst5I2R 6 10 -1 2 1 0.24008703E-07 -0.21014005E-07 Tst5I2R 8 10 -1 2 1 0.10184960E-07 -0.85640634E-08 Tst5I2R -2 2 1 1 2 -0.53206158E+00 -0.15388067E+01 Tst5I2R 0 2 1 1 2 0.43442646E+00 0.12564304E+01 Tst5I2R 2 2 1 1 2 -0.53206158E+00 -0.15388067E+01 Tst5I2R -4 4 1 1 2 0.80826927E-02 -0.23448754E-01 Tst5I2R -2 4 1 1 2 -0.18329824E-01 0.53176775E-01 Tst5I2R 0 4 1 1 2 -0.96606656E-02 0.28026621E-01 Tst5I2R 2 4 1 1 2 -0.18329824E-01 0.53176775E-01 Tst5I2R 4 4 1 1 2 0.80826927E-02 -0.23448754E-01 Tst5I2R -4 5 1 1 2 -0.68060893E-02 0.10007711E-01 Tst5I2R -2 5 1 1 2 0.39294975E-02 -0.57779549E-02 Tst5I2R 2 5 1 1 2 -0.39294975E-02 0.57779549E-02 Tst5I2R 4 5 1 1 2 0.68060893E-02 -0.10007711E-01 Tst5I2R -6 6 1 1 2 -0.25934865E-03 0.38765680E-03 Tst5I2R -4 6 1 1 2 0.63847223E-04 -0.95434507E-04 Tst5I2R -2 6 1 1 2 -0.17485282E-03 0.26135816E-03 Tst5I2R 0 6 1 1 2 0.23889443E-03 -0.35708323E-03 Tst5I2R 2 6 1 1 2 -0.17485282E-03 0.26135816E-03 Tst5I2R 4 6 1 1 2 0.63847223E-04 -0.95434507E-04 Tst5I2R 6 6 1 1 2 -0.25934865E-03 0.38765680E-03 Tst5I2R -6 7 1 1 2 -0.24848432E-04 0.16731287E-04 Tst5I2R -4 7 1 1 2 0.58478142E-04 -0.39375304E-04 Tst5I2R -2 7 1 1 2 0.22857233E-04 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Tst5I2R 6 10 -1 2 2 -0.21014005E-07 -0.24008703E-07 Tst5I2R 8 10 -1 2 2 0.85640634E-08 0.10184960E-07 Tst5I2R 0 2 0 1 3 0.12287436E+01 0.35537219E+01 Tst5I2R -4 4 0 1 3 0.22861307E-01 -0.66323091E-01 Tst5I2R 0 4 0 1 3 -0.27324488E-01 0.79271256E-01 Tst5I2R 4 4 0 1 3 0.22861307E-01 -0.66323091E-01 Tst5I2R -2 5 0 1 3 0.11114297E-01 -0.16342524E-01 Tst5I2R 2 5 0 1 3 -0.11114297E-01 0.16342524E-01 Tst5I2R -4 6 0 1 3 0.18058722E-03 -0.26992955E-03 Tst5I2R 0 6 0 1 3 0.67569549E-03 -0.10099839E-02 Tst5I2R 4 6 0 1 3 0.18058722E-03 -0.26992955E-03 Tst5I2R -6 7 0 1 3 -0.70281979E-04 0.47323226E-04 Tst5I2R -2 7 0 1 3 0.64650018E-04 -0.43531037E-04 Tst5I2R 2 7 0 1 3 -0.64650018E-04 0.43531037E-04 Tst5I2R 6 7 0 1 3 0.70281979E-04 -0.47323226E-04 Tst5I2R -8 8 0 1 3 -0.13116643E-05 0.18934272E-05 Tst5I2R -4 8 0 1 3 -0.45574587E-06 0.95966527E-05 Tst5I2R 0 8 0 1 3 0.18458288E-05 -0.93873712E-05 Tst5I2R 4 8 0 1 3 -0.45574587E-06 0.95966527E-05 Tst5I2R 8 8 0 1 3 -0.13116643E-05 0.18934272E-05 Tst5I2R -6 9 0 1 3 0.15960800E-06 0.35762979E-06 Tst5I2R -2 9 0 1 3 0.33225054E-06 0.74446578E-06 Tst5I2R 2 9 0 1 3 -0.33225054E-06 -0.74446578E-06 Tst5I2R 6 9 0 1 3 -0.15960800E-06 -0.35762979E-06 Tst5I2R -8 10 0 1 3 -0.41171856E-07 -0.45464980E-07 Tst5I2R -4 10 0 1 3 0.40409447E-07 0.48525240E-07 Tst5I2R 0 10 0 1 3 -0.17321451E-07 -0.11263476E-07 Tst5I2R 4 10 0 1 3 0.40409447E-07 0.48525240E-07 Tst5I2R 8 10 0 1 3 -0.41171856E-07 -0.45464980E-07 Tst5I2R -2 11 0 1 3 0.79607330E-08 0.82268175E-08 Tst5I2R 2 11 0 1 3 -0.79607330E-08 -0.82268175E-08 Tst5I2R 0 2 0 2 3 0.10789082E+01 0.31206817E+01 Tst5I2R -4 4 0 2 3 0.17530995E-01 -0.55594718E-01 Tst5I2R 0 4 0 2 3 -0.20953547E-01 0.66448397E-01 Tst5I2R 4 4 0 2 3 0.17530995E-01 -0.55594718E-01 Tst5I2R -2 5 0 2 3 0.93866035E-02 -0.14112364E-01 Tst5I2R 2 5 0 2 3 -0.93866035E-02 0.14112364E-01 Tst5I2R -4 6 0 2 3 0.23763075E-03 -0.25593090E-03 Tst5I2R 0 6 0 2 3 0.88913286E-03 -0.95760574E-03 Tst5I2R 4 6 0 2 3 0.23763075E-03 -0.25593090E-03 Tst5I2R -6 7 0 2 3 -0.66114444E-04 0.40441388E-04 Tst5I2R -2 7 0 2 3 0.60816443E-04 -0.37200666E-04 Tst5I2R 2 7 0 2 3 -0.60816443E-04 0.37200666E-04 Tst5I2R 6 7 0 2 3 0.66114444E-04 -0.40441388E-04 Tst5I2R -8 8 0 2 3 -0.22779981E-05 0.12587333E-05 Tst5I2R -4 8 0 2 3 -0.85164360E-05 0.71256775E-05 Tst5I2R 0 8 0 2 3 0.90156260E-05 -0.68016392E-05 Tst5I2R 4 8 0 2 3 -0.85164360E-05 0.71256775E-05 Tst5I2R 8 8 0 2 3 -0.22779981E-05 0.12587333E-05 Tst5I2R -6 9 0 2 3 -0.26795109E-06 0.20032170E-06 Tst5I2R -2 9 0 2 3 -0.55778467E-06 0.41700287E-06 Tst5I2R 2 9 0 2 3 0.55778467E-06 -0.41700287E-06 Tst5I2R 6 9 0 2 3 0.26795109E-06 -0.20032170E-06 Tst5I2R -8 10 0 2 3 -0.24222829E-07 -0.28807417E-07 Tst5I2R -4 10 0 2 3 0.97471271E-08 0.27312976E-07 Tst5I2R 0 10 0 2 3 -0.38460089E-07 -0.14056311E-07 Tst5I2R 4 10 0 2 3 0.97471271E-08 0.27312976E-07 Tst5I2R 8 10 0 2 3 -0.24222829E-07 -0.28807417E-07 Sym Cont =T2 Targ =T2 Total =T2 Sym Cont = 5 Targ = 5 Total = 5 NGroup = 5 Energy = 0.58000000E+01 LMax = 11 nrdimTarg = 3 NDipoleMatrixTypes = -100 m l mu ip it Value Tst5I2R 0 1 1 1 1 -0.35064005E+00 0.46999228E+00 Tst5I2R -2 2 1 1 1 -0.11116961E+01 0.12896273E+01 Tst5I2R 2 2 1 1 1 0.11116961E+01 -0.12896273E+01 Tst5I2R 0 3 1 1 1 -0.18741448E+00 0.31056091E+00 Tst5I2R -2 4 1 1 1 0.64172645E-02 -0.42758795E-01 Tst5I2R 2 4 1 1 1 -0.64172645E-02 0.42758795E-01 Tst5I2R -4 5 1 1 1 0.68048420E-02 -0.86058814E-03 Tst5I2R 0 5 1 1 1 -0.30419305E-02 -0.36124190E-02 Tst5I2R 4 5 1 1 1 0.68048420E-02 -0.86058814E-03 Tst5I2R -6 6 1 1 1 0.25114363E-03 0.14164886E-03 Tst5I2R -2 6 1 1 1 0.53912454E-03 -0.45435494E-03 Tst5I2R 2 6 1 1 1 -0.53912454E-03 0.45435494E-03 Tst5I2R 6 6 1 1 1 -0.25114363E-03 -0.14164886E-03 Tst5I2R -4 7 1 1 1 -0.90448692E-05 0.52478987E-04 Tst5I2R 0 7 1 1 1 0.37039802E-04 -0.13109046E-03 Tst5I2R 4 7 1 1 1 -0.90448692E-05 0.52478987E-04 Tst5I2R -6 8 1 1 1 -0.26446492E-05 0.97972955E-05 Tst5I2R -2 8 1 1 1 0.73796143E-07 0.38910653E-05 Tst5I2R 2 8 1 1 1 -0.73796143E-07 -0.38910653E-05 Tst5I2R 6 8 1 1 1 0.26446492E-05 -0.97972955E-05 Tst5I2R -8 9 1 1 1 -0.89577549E-07 0.54202536E-06 Tst5I2R -4 9 1 1 1 -0.44096484E-06 0.17242109E-05 Tst5I2R 0 9 1 1 1 0.33241914E-06 -0.11688597E-05 Tst5I2R 4 9 1 1 1 -0.44096484E-06 0.17242109E-05 Tst5I2R 8 9 1 1 1 -0.89577549E-07 0.54202536E-06 Tst5I2R -10 10 1 1 1 -0.77198005E-09 0.11315422E-07 Tst5I2R -6 10 1 1 1 -0.11809518E-07 -0.79375872E-08 Tst5I2R -2 10 1 1 1 -0.56773493E-07 0.18344784E-06 Tst5I2R 2 10 1 1 1 0.56773493E-07 -0.18344784E-06 Tst5I2R 6 10 1 1 1 0.11809518E-07 0.79375872E-08 Tst5I2R 10 10 1 1 1 0.77198005E-09 -0.11315422E-07 Tst5I2R -8 11 1 1 1 0.12353912E-08 -0.10063514E-07 Tst5I2R 8 11 1 1 1 0.12353912E-08 -0.10063514E-07 Tst5I2R 0 1 -1 1 1 0.35064005E+00 -0.46999228E+00 Tst5I2R -2 2 -1 1 1 0.11116961E+01 -0.12896273E+01 Tst5I2R 2 2 -1 1 1 -0.11116961E+01 0.12896273E+01 Tst5I2R 0 3 -1 1 1 0.18741448E+00 -0.31056091E+00 Tst5I2R -2 4 -1 1 1 -0.64172645E-02 0.42758795E-01 Tst5I2R 2 4 -1 1 1 0.64172645E-02 -0.42758795E-01 Tst5I2R -4 5 -1 1 1 -0.68048420E-02 0.86058814E-03 Tst5I2R 0 5 -1 1 1 0.30419305E-02 0.36124190E-02 Tst5I2R 4 5 -1 1 1 -0.68048420E-02 0.86058814E-03 Tst5I2R -6 6 -1 1 1 -0.25114363E-03 -0.14164886E-03 Tst5I2R -2 6 -1 1 1 -0.53912454E-03 0.45435494E-03 Tst5I2R 2 6 -1 1 1 0.53912454E-03 -0.45435494E-03 Tst5I2R 6 6 -1 1 1 0.25114363E-03 0.14164886E-03 Tst5I2R -4 7 -1 1 1 0.90448692E-05 -0.52478987E-04 Tst5I2R 0 7 -1 1 1 -0.37039802E-04 0.13109046E-03 Tst5I2R 4 7 -1 1 1 0.90448692E-05 -0.52478987E-04 Tst5I2R -6 8 -1 1 1 0.26446492E-05 -0.97972955E-05 Tst5I2R -2 8 -1 1 1 -0.73796143E-07 -0.38910653E-05 Tst5I2R 2 8 -1 1 1 0.73796143E-07 0.38910653E-05 Tst5I2R 6 8 -1 1 1 -0.26446492E-05 0.97972955E-05 Tst5I2R -8 9 -1 1 1 0.89577549E-07 -0.54202536E-06 Tst5I2R -4 9 -1 1 1 0.44096484E-06 -0.17242109E-05 Tst5I2R 0 9 -1 1 1 -0.33241914E-06 0.11688597E-05 Tst5I2R 4 9 -1 1 1 0.44096484E-06 -0.17242109E-05 Tst5I2R 8 9 -1 1 1 0.89577549E-07 -0.54202536E-06 Tst5I2R -10 10 -1 1 1 0.77198005E-09 -0.11315422E-07 Tst5I2R -6 10 -1 1 1 0.11809518E-07 0.79375872E-08 Tst5I2R -2 10 -1 1 1 0.56773493E-07 -0.18344784E-06 Tst5I2R 2 10 -1 1 1 -0.56773493E-07 0.18344784E-06 Tst5I2R 6 10 -1 1 1 -0.11809518E-07 -0.79375872E-08 Tst5I2R 10 10 -1 1 1 -0.77198005E-09 0.11315422E-07 Tst5I2R -8 11 -1 1 1 -0.12353912E-08 0.10063514E-07 Tst5I2R 8 11 -1 1 1 -0.12353912E-08 0.10063514E-07 Tst5I2R -1 1 0 1 1 0.35064005E+00 -0.46999228E+00 Tst5I2R 1 1 0 1 1 -0.35064005E+00 0.46999228E+00 Tst5I2R -1 2 0 1 1 0.15721757E+01 -0.18238085E+01 Tst5I2R 1 2 0 1 1 0.15721757E+01 -0.18238085E+01 Tst5I2R -3 3 0 1 1 0.14816415E+00 -0.24551996E+00 Tst5I2R -1 3 0 1 1 -0.11476746E+00 0.19017894E+00 Tst5I2R 1 3 0 1 1 0.11476746E+00 -0.19017894E+00 Tst5I2R 3 3 0 1 1 -0.14816415E+00 0.24551996E+00 Tst5I2R -3 4 0 1 1 -0.84892430E-02 0.56564569E-01 Tst5I2R -1 4 0 1 1 0.32086323E-02 -0.21379397E-01 Tst5I2R 1 4 0 1 1 0.32086323E-02 -0.21379397E-01 Tst5I2R 3 4 0 1 1 -0.84892430E-02 0.56564569E-01 Tst5I2R -5 5 0 1 1 0.23208792E-03 0.27748731E-02 Tst5I2R -3 5 0 1 1 -0.92461108E-02 -0.92081743E-03 Tst5I2R -1 5 0 1 1 -0.40398838E-02 0.24460109E-02 Tst5I2R 1 5 0 1 1 0.40398838E-02 -0.24460109E-02 Tst5I2R 3 5 0 1 1 0.92461108E-02 0.92081743E-03 Tst5I2R 5 5 0 1 1 -0.23208792E-03 -0.27748731E-02 Tst5I2R -5 6 0 1 1 -0.65055359E-03 0.49417500E-03 Tst5I2R -3 6 0 1 1 0.26424490E-03 -0.45428875E-03 Tst5I2R -1 6 0 1 1 -0.46304584E-03 -0.49177478E-04 Tst5I2R 1 6 0 1 1 -0.46304584E-03 -0.49177478E-04 Tst5I2R 3 6 0 1 1 0.26424490E-03 -0.45428875E-03 Tst5I2R 5 6 0 1 1 -0.65055359E-03 0.49417500E-03 Tst5I2R -7 7 0 1 1 -0.20161191E-04 0.62725207E-04 Tst5I2R -5 7 0 1 1 0.27585646E-04 -0.12024421E-03 Tst5I2R -3 7 0 1 1 -0.17238665E-04 0.64010753E-04 Tst5I2R -1 7 0 1 1 0.84233728E-05 -0.14223119E-04 Tst5I2R 1 7 0 1 1 -0.84233728E-05 0.14223119E-04 Tst5I2R 3 7 0 1 1 0.17238665E-04 -0.64010753E-04 Tst5I2R 5 7 0 1 1 -0.27585646E-04 0.12024421E-03 Tst5I2R 7 7 0 1 1 0.20161191E-04 -0.62725207E-04 Tst5I2R -7 8 0 1 1 0.88728881E-06 -0.74044401E-05 Tst5I2R -5 8 0 1 1 0.27127628E-05 -0.65697768E-05 Tst5I2R -3 8 0 1 1 0.17231411E-05 -0.86262769E-05 Tst5I2R -1 8 0 1 1 -0.16981320E-05 0.70607664E-05 Tst5I2R 1 8 0 1 1 -0.16981320E-05 0.70607664E-05 Tst5I2R 3 8 0 1 1 0.17231411E-05 -0.86262769E-05 Tst5I2R 5 8 0 1 1 0.27127628E-05 -0.65697768E-05 Tst5I2R 7 8 0 1 1 0.88728881E-06 -0.74044401E-05 Tst5I2R -9 9 0 1 1 0.25125355E-07 -0.18247856E-06 Tst5I2R -7 9 0 1 1 0.58678602E-06 -0.22796044E-05 Tst5I2R -5 9 0 1 1 -0.31181179E-06 0.10291890E-05 Tst5I2R -3 9 0 1 1 0.13411331E-06 -0.67936194E-06 Tst5I2R -1 9 0 1 1 0.23513539E-06 -0.10718978E-05 Tst5I2R 1 9 0 1 1 -0.23513539E-06 0.10718978E-05 Tst5I2R 3 9 0 1 1 -0.13411331E-06 0.67936194E-06 Tst5I2R 5 9 0 1 1 0.31181179E-06 -0.10291890E-05 Tst5I2R 7 9 0 1 1 -0.58678602E-06 0.22796044E-05 Tst5I2R 9 9 0 1 1 -0.25125355E-07 0.18247856E-06 Tst5I2R -9 10 0 1 1 0.55883605E-07 -0.15690045E-06 Tst5I2R -7 10 0 1 1 -0.34517730E-07 0.15585985E-06 Tst5I2R -5 10 0 1 1 0.35733321E-07 -0.11963495E-06 Tst5I2R -3 10 0 1 1 -0.30798327E-07 0.57590683E-07 Tst5I2R -1 10 0 1 1 0.13664638E-07 -0.33897723E-07 Tst5I2R 1 10 0 1 1 0.13664638E-07 -0.33897723E-07 Tst5I2R 3 10 0 1 1 -0.30798327E-07 0.57590683E-07 Tst5I2R 5 10 0 1 1 0.35733321E-07 -0.11963495E-06 Tst5I2R 7 10 0 1 1 -0.34517730E-07 0.15585985E-06 Tst5I2R 9 10 0 1 1 0.55883605E-07 -0.15690045E-06 Tst5I2R 0 1 1 2 1 -0.31533495E+00 0.35333286E+00 Tst5I2R -2 2 1 2 1 -0.89442632E+00 0.10468737E+01 Tst5I2R 2 2 1 2 1 0.89442632E+00 -0.10468737E+01 Tst5I2R 0 3 1 2 1 -0.14223982E+00 0.25574578E+00 Tst5I2R -2 4 1 2 1 0.61988434E-02 -0.34145143E-01 Tst5I2R 2 4 1 2 1 -0.61988434E-02 0.34145143E-01 Tst5I2R -4 5 1 2 1 0.58899379E-02 -0.11189228E-03 Tst5I2R 0 5 1 2 1 -0.23255058E-02 -0.28648581E-02 Tst5I2R 4 5 1 2 1 0.58899379E-02 -0.11189228E-03 Tst5I2R -6 6 1 2 1 0.25039042E-03 0.24506379E-03 Tst5I2R -2 6 1 2 1 0.55503267E-03 0.24972232E-04 Tst5I2R 2 6 1 2 1 -0.55503267E-03 -0.24972232E-04 Tst5I2R 6 6 1 2 1 -0.25039042E-03 -0.24506379E-03 Tst5I2R -4 7 1 2 1 -0.13307859E-04 0.25148884E-04 Tst5I2R 0 7 1 2 1 0.43313611E-04 -0.33625633E-04 Tst5I2R 4 7 1 2 1 -0.13307859E-04 0.25148884E-04 Tst5I2R -6 8 1 2 1 -0.29645816E-05 -0.62004992E-06 Tst5I2R -2 8 1 2 1 -0.22175365E-06 0.28914949E-05 Tst5I2R 2 8 1 2 1 0.22175365E-06 -0.28914949E-05 Tst5I2R 6 8 1 2 1 0.29645816E-05 0.62004992E-06 Tst5I2R -8 9 1 2 1 -0.40291974E-07 -0.16153774E-06 Tst5I2R -4 9 1 2 1 -0.33084740E-06 0.43473825E-06 Tst5I2R 0 9 1 2 1 0.23377207E-06 -0.26025940E-06 Tst5I2R 4 9 1 2 1 -0.33084740E-06 0.43473825E-06 Tst5I2R 8 9 1 2 1 -0.40291974E-07 -0.16153774E-06 Tst5I2R -2 10 1 2 1 -0.38525512E-07 0.64904146E-07 Tst5I2R 2 10 1 2 1 0.38525512E-07 -0.64904146E-07 Tst5I2R 0 1 -1 2 1 0.31533495E+00 -0.35333286E+00 Tst5I2R -2 2 -1 2 1 0.89442632E+00 -0.10468737E+01 Tst5I2R 2 2 -1 2 1 -0.89442632E+00 0.10468737E+01 Tst5I2R 0 3 -1 2 1 0.14223982E+00 -0.25574578E+00 Tst5I2R -2 4 -1 2 1 -0.61988434E-02 0.34145143E-01 Tst5I2R 2 4 -1 2 1 0.61988434E-02 -0.34145143E-01 Tst5I2R -4 5 -1 2 1 -0.58899379E-02 0.11189228E-03 Tst5I2R 0 5 -1 2 1 0.23255058E-02 0.28648581E-02 Tst5I2R 4 5 -1 2 1 -0.58899379E-02 0.11189228E-03 Tst5I2R -6 6 -1 2 1 -0.25039042E-03 -0.24506379E-03 Tst5I2R -2 6 -1 2 1 -0.55503267E-03 -0.24972232E-04 Tst5I2R 2 6 -1 2 1 0.55503267E-03 0.24972232E-04 Tst5I2R 6 6 -1 2 1 0.25039042E-03 0.24506379E-03 Tst5I2R -4 7 -1 2 1 0.13307859E-04 -0.25148884E-04 Tst5I2R 0 7 -1 2 1 -0.43313611E-04 0.33625633E-04 Tst5I2R 4 7 -1 2 1 0.13307859E-04 -0.25148884E-04 Tst5I2R -6 8 -1 2 1 0.29645816E-05 0.62004992E-06 Tst5I2R -2 8 -1 2 1 0.22175365E-06 -0.28914949E-05 Tst5I2R 2 8 -1 2 1 -0.22175365E-06 0.28914949E-05 Tst5I2R 6 8 -1 2 1 -0.29645816E-05 -0.62004992E-06 Tst5I2R -8 9 -1 2 1 0.40291974E-07 0.16153774E-06 Tst5I2R -4 9 -1 2 1 0.33084740E-06 -0.43473825E-06 Tst5I2R 0 9 -1 2 1 -0.23377207E-06 0.26025940E-06 Tst5I2R 4 9 -1 2 1 0.33084740E-06 -0.43473825E-06 Tst5I2R 8 9 -1 2 1 0.40291974E-07 0.16153774E-06 Tst5I2R -2 10 -1 2 1 0.38525512E-07 -0.64904146E-07 Tst5I2R 2 10 -1 2 1 -0.38525512E-07 0.64904146E-07 Tst5I2R -1 1 0 2 1 0.31533495E+00 -0.35333286E+00 Tst5I2R 1 1 0 2 1 -0.31533495E+00 0.35333286E+00 Tst5I2R -1 2 0 2 1 0.12649098E+01 -0.14805029E+01 Tst5I2R 1 2 0 2 1 0.12649098E+01 -0.14805029E+01 Tst5I2R -3 3 0 2 1 0.11245045E+00 -0.20218479E+00 Tst5I2R -1 3 0 2 1 -0.87103742E-01 0.15661166E+00 Tst5I2R 1 3 0 2 1 0.87103742E-01 -0.15661166E+00 Tst5I2R 3 3 0 2 1 -0.11245045E+00 0.20218479E+00 Tst5I2R -3 4 0 2 1 -0.82002990E-02 0.45169778E-01 Tst5I2R -1 4 0 2 1 0.30994217E-02 -0.17072572E-01 Tst5I2R 1 4 0 2 1 0.30994217E-02 -0.17072572E-01 Tst5I2R 3 4 0 2 1 -0.82002990E-02 0.45169778E-01 Tst5I2R -5 5 0 2 1 -0.14804034E-04 0.20411469E-02 Tst5I2R -3 5 0 2 1 -0.78422162E-02 -0.13721913E-02 Tst5I2R -1 5 0 2 1 -0.36455643E-02 0.14775866E-02 Tst5I2R 1 5 0 2 1 0.36455643E-02 -0.14775866E-02 Tst5I2R 3 5 0 2 1 0.78422162E-02 0.13721913E-02 Tst5I2R 5 5 0 2 1 0.14804034E-04 -0.20411469E-02 Tst5I2R -5 6 0 2 1 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-0.13307859E-04 Tst5I2R 0 7 1 2 2 0.33625633E-04 0.43313611E-04 Tst5I2R 4 7 1 2 2 -0.25148884E-04 -0.13307859E-04 Tst5I2R -6 8 1 2 2 0.62004992E-06 -0.29645816E-05 Tst5I2R -2 8 1 2 2 -0.28914949E-05 -0.22175365E-06 Tst5I2R 2 8 1 2 2 0.28914949E-05 0.22175365E-06 Tst5I2R 6 8 1 2 2 -0.62004992E-06 0.29645816E-05 Tst5I2R -8 9 1 2 2 0.16153774E-06 -0.40291974E-07 Tst5I2R -4 9 1 2 2 -0.43473825E-06 -0.33084740E-06 Tst5I2R 0 9 1 2 2 0.26025940E-06 0.23377207E-06 Tst5I2R 4 9 1 2 2 -0.43473825E-06 -0.33084740E-06 Tst5I2R 8 9 1 2 2 0.16153774E-06 -0.40291974E-07 Tst5I2R -2 10 1 2 2 -0.64904146E-07 -0.38525512E-07 Tst5I2R 2 10 1 2 2 0.64904146E-07 0.38525512E-07 Tst5I2R 0 1 -1 2 2 -0.35333286E+00 -0.31533495E+00 Tst5I2R -2 2 -1 2 2 -0.10468737E+01 -0.89442632E+00 Tst5I2R 2 2 -1 2 2 0.10468737E+01 0.89442632E+00 Tst5I2R 0 3 -1 2 2 -0.25574578E+00 -0.14223982E+00 Tst5I2R -2 4 -1 2 2 0.34145143E-01 0.61988434E-02 Tst5I2R 2 4 -1 2 2 -0.34145143E-01 -0.61988434E-02 Tst5I2R -4 5 -1 2 2 0.11189228E-03 0.58899379E-02 Tst5I2R 0 5 -1 2 2 0.28648581E-02 -0.23255058E-02 Tst5I2R 4 5 -1 2 2 0.11189228E-03 0.58899379E-02 Tst5I2R -6 6 -1 2 2 -0.24506379E-03 0.25039042E-03 Tst5I2R -2 6 -1 2 2 -0.24972232E-04 0.55503267E-03 Tst5I2R 2 6 -1 2 2 0.24972232E-04 -0.55503267E-03 Tst5I2R 6 6 -1 2 2 0.24506379E-03 -0.25039042E-03 Tst5I2R -4 7 -1 2 2 -0.25148884E-04 -0.13307859E-04 Tst5I2R 0 7 -1 2 2 0.33625633E-04 0.43313611E-04 Tst5I2R 4 7 -1 2 2 -0.25148884E-04 -0.13307859E-04 Tst5I2R -6 8 -1 2 2 0.62004992E-06 -0.29645816E-05 Tst5I2R -2 8 -1 2 2 -0.28914949E-05 -0.22175365E-06 Tst5I2R 2 8 -1 2 2 0.28914949E-05 0.22175365E-06 Tst5I2R 6 8 -1 2 2 -0.62004992E-06 0.29645816E-05 Tst5I2R -8 9 -1 2 2 0.16153774E-06 -0.40291974E-07 Tst5I2R -4 9 -1 2 2 -0.43473825E-06 -0.33084740E-06 Tst5I2R 0 9 -1 2 2 0.26025940E-06 0.23377207E-06 Tst5I2R 4 9 -1 2 2 -0.43473825E-06 -0.33084740E-06 Tst5I2R 8 9 -1 2 2 0.16153774E-06 -0.40291974E-07 Tst5I2R -2 10 -1 2 2 -0.64904146E-07 -0.38525512E-07 Tst5I2R 2 10 -1 2 2 0.64904146E-07 0.38525512E-07 Tst5I2R -1 1 0 2 2 -0.35333286E+00 -0.31533495E+00 Tst5I2R 1 1 0 2 2 -0.35333286E+00 -0.31533495E+00 Tst5I2R -1 2 0 2 2 0.14805029E+01 0.12649098E+01 Tst5I2R 1 2 0 2 2 -0.14805029E+01 -0.12649098E+01 Tst5I2R -3 3 0 2 2 0.20218479E+00 0.11245045E+00 Tst5I2R -1 3 0 2 2 0.15661166E+00 0.87103742E-01 Tst5I2R 1 3 0 2 2 0.15661166E+00 0.87103742E-01 Tst5I2R 3 3 0 2 2 0.20218479E+00 0.11245045E+00 Tst5I2R -3 4 0 2 2 0.45169778E-01 0.82002990E-02 Tst5I2R -1 4 0 2 2 0.17072572E-01 0.30994217E-02 Tst5I2R 1 4 0 2 2 -0.17072572E-01 -0.30994217E-02 Tst5I2R 3 4 0 2 2 -0.45169778E-01 -0.82002990E-02 Tst5I2R -5 5 0 2 2 0.20411469E-02 0.14804034E-04 Tst5I2R -3 5 0 2 2 0.13721913E-02 -0.78422162E-02 Tst5I2R -1 5 0 2 2 0.14775866E-02 0.36455643E-02 Tst5I2R 1 5 0 2 2 0.14775866E-02 0.36455643E-02 Tst5I2R 3 5 0 2 2 0.13721913E-02 -0.78422162E-02 Tst5I2R 5 5 0 2 2 0.20411469E-02 0.14804034E-04 Tst5I2R -5 6 0 2 2 0.65870272E-04 -0.66849987E-03 Tst5I2R -3 6 0 2 2 -0.14077538E-03 -0.27739348E-03 Tst5I2R -1 6 0 2 2 0.31177419E-03 -0.46655550E-03 Tst5I2R 1 6 0 2 2 -0.31177419E-03 0.46655550E-03 Tst5I2R 3 6 0 2 2 0.14077538E-03 0.27739348E-03 Tst5I2R 5 6 0 2 2 -0.65870272E-04 0.66849987E-03 Tst5I2R -7 7 0 2 2 -0.11162116E-04 -0.22424761E-04 Tst5I2R -5 7 0 2 2 -0.43756647E-04 -0.35275430E-04 Tst5I2R -3 7 0 2 2 -0.18132336E-04 -0.20558847E-04 Tst5I2R -1 7 0 2 2 0.52533179E-05 -0.77701424E-05 Tst5I2R 1 7 0 2 2 0.52533179E-05 -0.77701424E-05 Tst5I2R 3 7 0 2 2 -0.18132336E-04 -0.20558847E-04 Tst5I2R 5 7 0 2 2 -0.43756647E-04 -0.35275430E-04 Tst5I2R 7 7 0 2 2 -0.11162116E-04 -0.22424761E-04 Tst5I2R -7 8 0 2 2 -0.26337024E-05 -0.12956655E-05 Tst5I2R -5 8 0 2 2 -0.30377207E-05 0.27865112E-05 Tst5I2R -3 8 0 2 2 -0.11439064E-05 -0.20955725E-05 Tst5I2R -1 8 0 2 2 -0.13323892E-06 -0.19598519E-05 Tst5I2R 1 8 0 2 2 0.13323892E-06 0.19598519E-05 Tst5I2R 3 8 0 2 2 0.11439064E-05 0.20955725E-05 Tst5I2R 5 8 0 2 2 0.30377207E-05 -0.27865112E-05 Tst5I2R 7 8 0 2 2 0.26337024E-05 0.12956655E-05 Tst5I2R -9 9 0 2 2 -0.60004741E-07 -0.27743064E-07 Tst5I2R -7 9 0 2 2 0.49226613E-06 0.42725617E-06 Tst5I2R -5 9 0 2 2 0.46062934E-06 0.24713619E-06 Tst5I2R -3 9 0 2 2 -0.15906665E-06 0.66100525E-07 Tst5I2R -1 9 0 2 2 -0.12045926E-06 -0.16749085E-06 Tst5I2R 1 9 0 2 2 -0.12045926E-06 -0.16749085E-06 Tst5I2R 3 9 0 2 2 -0.15906665E-06 0.66100525E-07 Tst5I2R 5 9 0 2 2 0.46062934E-06 0.24713619E-06 Tst5I2R 7 9 0 2 2 0.49226613E-06 0.42725617E-06 Tst5I2R 9 9 0 2 2 -0.60004741E-07 -0.27743064E-07 Tst5I2R -9 10 0 2 2 0.53128428E-07 0.34367445E-07 Tst5I2R -7 10 0 2 2 0.60439392E-07 0.30398063E-07 Tst5I2R -5 10 0 2 2 0.38634131E-07 0.23296538E-07 Tst5I2R -3 10 0 2 2 0.25553829E-07 0.18210331E-07 Tst5I2R 3 10 0 2 2 -0.25553829E-07 -0.18210331E-07 Tst5I2R 5 10 0 2 2 -0.38634131E-07 -0.23296538E-07 Tst5I2R 7 10 0 2 2 -0.60439392E-07 -0.30398063E-07 Tst5I2R 9 10 0 2 2 -0.53128428E-07 -0.34367445E-07 Tst5I2R 1 1 1 1 3 0.66466945E+00 0.49587992E+00 Tst5I2R -1 2 1 1 3 -0.25792547E+01 -0.22233922E+01 Tst5I2R -3 3 1 1 3 -0.34721765E+00 -0.20953575E+00 Tst5I2R 1 3 1 1 3 -0.26895364E+00 -0.16230570E+00 Tst5I2R -1 4 1 1 3 -0.30235034E-01 -0.45376913E-02 Tst5I2R 3 4 1 1 3 0.79994380E-01 0.12005603E-01 Tst5I2R -3 5 1 1 3 -0.13022325E-02 0.13075975E-01 Tst5I2R 1 5 1 1 3 -0.34591818E-02 -0.57132585E-02 Tst5I2R 5 5 1 1 3 -0.39242632E-02 0.32822188E-03 Tst5I2R -5 6 1 1 3 0.69886898E-03 0.92002170E-03 Tst5I2R -1 6 1 1 3 -0.69547457E-04 0.65484571E-03 Tst5I2R 3 6 1 1 3 -0.64246132E-03 -0.37369873E-03 Tst5I2R -7 7 1 1 3 0.88706838E-04 0.28512229E-04 Tst5I2R -3 7 1 1 3 0.90524875E-04 0.24379154E-04 Tst5I2R 1 7 1 1 3 0.20114528E-04 0.11912448E-04 Tst5I2R 5 7 1 1 3 0.17005100E-03 0.39011995E-04 Tst5I2R -5 8 1 1 3 -0.92910675E-05 -0.38364259E-05 Tst5I2R -1 8 1 1 3 0.99854316E-05 0.24015213E-05 Tst5I2R 3 8 1 1 3 -0.12199398E-04 -0.24368896E-05 Tst5I2R 7 8 1 1 3 -0.10471460E-04 -0.12548159E-05 Tst5I2R -7 9 1 1 3 -0.32238474E-05 -0.82984075E-06 Tst5I2R -3 9 1 1 3 -0.96076287E-06 -0.18966486E-06 Tst5I2R 1 9 1 1 3 0.15158924E-05 0.33253166E-06 Tst5I2R 5 9 1 1 3 -0.14554931E-05 -0.44096846E-06 Tst5I2R 9 9 1 1 3 0.25806366E-06 0.35532618E-07 Tst5I2R -9 10 1 1 3 -0.22189074E-06 -0.79031352E-07 Tst5I2R -5 10 1 1 3 -0.16918937E-06 -0.50534547E-07 Tst5I2R -1 10 1 1 3 -0.47938619E-07 -0.19324716E-07 Tst5I2R 3 10 1 1 3 0.81445524E-07 0.43555412E-07 Tst5I2R 7 10 1 1 3 0.22041911E-06 0.48815442E-07 Tst5I2R -3 11 1 1 3 -0.11765449E-07 -0.27099173E-08 Tst5I2R 5 11 1 1 3 -0.12096286E-07 -0.24327930E-08 Tst5I2R 9 11 1 1 3 -0.10509460E-07 -0.20461319E-08 Tst5I2R -1 1 -1 1 3 -0.66466945E+00 -0.49587992E+00 Tst5I2R 1 2 -1 1 3 -0.25792547E+01 -0.22233922E+01 Tst5I2R -1 3 -1 1 3 0.26895364E+00 0.16230570E+00 Tst5I2R 3 3 -1 1 3 0.34721765E+00 0.20953575E+00 Tst5I2R -3 4 -1 1 3 0.79994380E-01 0.12005603E-01 Tst5I2R 1 4 -1 1 3 -0.30235034E-01 -0.45376913E-02 Tst5I2R -5 5 -1 1 3 0.39242632E-02 -0.32822188E-03 Tst5I2R -1 5 -1 1 3 0.34591818E-02 0.57132585E-02 Tst5I2R 3 5 -1 1 3 0.13022325E-02 -0.13075975E-01 Tst5I2R -3 6 -1 1 3 -0.64246132E-03 -0.37369873E-03 Tst5I2R 1 6 -1 1 3 -0.69547457E-04 0.65484571E-03 Tst5I2R 5 6 -1 1 3 0.69886898E-03 0.92002170E-03 Tst5I2R -5 7 -1 1 3 -0.17005100E-03 -0.39011995E-04 Tst5I2R -1 7 -1 1 3 -0.20114528E-04 -0.11912448E-04 Tst5I2R 3 7 -1 1 3 -0.90524875E-04 -0.24379154E-04 Tst5I2R 7 7 -1 1 3 -0.88706838E-04 -0.28512229E-04 Tst5I2R -7 8 -1 1 3 -0.10471460E-04 -0.12548159E-05 Tst5I2R -3 8 -1 1 3 -0.12199398E-04 -0.24368896E-05 Tst5I2R 1 8 -1 1 3 0.99854316E-05 0.24015213E-05 Tst5I2R 5 8 -1 1 3 -0.92910675E-05 -0.38364259E-05 Tst5I2R -9 9 -1 1 3 -0.25806366E-06 -0.35532618E-07 Tst5I2R -5 9 -1 1 3 0.14554931E-05 0.44096846E-06 Tst5I2R -1 9 -1 1 3 -0.15158924E-05 -0.33253166E-06 Tst5I2R 3 9 -1 1 3 0.96076287E-06 0.18966486E-06 Tst5I2R 7 9 -1 1 3 0.32238474E-05 0.82984075E-06 Tst5I2R -7 10 -1 1 3 0.22041911E-06 0.48815442E-07 Tst5I2R -3 10 -1 1 3 0.81445524E-07 0.43555412E-07 Tst5I2R 1 10 -1 1 3 -0.47938619E-07 -0.19324716E-07 Tst5I2R 5 10 -1 1 3 -0.16918937E-06 -0.50534547E-07 Tst5I2R 9 10 -1 1 3 -0.22189074E-06 -0.79031352E-07 Tst5I2R -9 11 -1 1 3 0.10509460E-07 0.20461319E-08 Tst5I2R -5 11 -1 1 3 0.12096286E-07 0.24327930E-08 Tst5I2R 3 11 -1 1 3 0.11765449E-07 0.27099173E-08 Tst5I2R 1 1 1 2 3 0.49968812E+00 0.44595097E+00 Tst5I2R -1 2 1 2 3 -0.20937473E+01 -0.17888526E+01 Tst5I2R -3 3 1 2 3 -0.28593247E+00 -0.15902895E+00 Tst5I2R 1 3 1 2 3 -0.22148234E+00 -0.12318329E+00 Tst5I2R -1 4 1 2 3 -0.24144262E-01 -0.43832442E-02 Tst5I2R 3 4 1 2 3 0.63879713E-01 0.11596974E-01 Tst5I2R -3 5 1 2 3 -0.19405716E-02 0.11090569E-01 Tst5I2R 1 5 1 2 3 -0.20896230E-02 -0.51556065E-02 Tst5I2R 5 5 1 2 3 -0.28866176E-02 -0.20936066E-04 Tst5I2R -5 6 1 2 3 -0.93154633E-04 0.94540159E-03 Tst5I2R -1 6 1 2 3 -0.44091529E-03 0.65980911E-03 Tst5I2R 3 6 1 2 3 -0.19908645E-03 -0.39229363E-03 Tst5I2R -7 7 1 2 3 0.15785616E-04 0.31713401E-04 Tst5I2R -3 7 1 2 3 0.25642995E-04 0.29074600E-04 Tst5I2R 1 7 1 2 3 -0.74293135E-05 0.10988641E-04 Tst5I2R 5 7 1 2 3 0.61881243E-04 0.49886991E-04 Tst5I2R -5 8 1 2 3 0.42959858E-05 -0.39407219E-05 Tst5I2R -1 8 1 2 3 0.18842828E-06 0.27716491E-05 Tst5I2R 3 8 1 2 3 -0.16177279E-05 -0.29635870E-05 Tst5I2R 7 8 1 2 3 -0.37246176E-05 -0.18323478E-05 Tst5I2R -7 9 1 2 3 -0.69616943E-06 -0.60423147E-06 Tst5I2R -3 9 1 2 3 0.22495422E-06 -0.93480259E-07 Tst5I2R 1 9 1 2 3 0.17035512E-06 0.23686784E-06 Tst5I2R 5 9 1 2 3 -0.65142826E-06 -0.34950335E-06 Tst5I2R 9 9 1 2 3 0.84859518E-07 0.39234617E-07 Tst5I2R -9 10 1 2 3 -0.75134943E-07 -0.48602907E-07 Tst5I2R -5 10 1 2 3 -0.54636912E-07 -0.32946280E-07 Tst5I2R 3 10 1 2 3 0.36138572E-07 0.25753297E-07 Tst5I2R 7 10 1 2 3 0.85474208E-07 0.42989353E-07 Tst5I2R -1 1 -1 2 3 -0.49968812E+00 -0.44595097E+00 Tst5I2R 1 2 -1 2 3 -0.20937473E+01 -0.17888526E+01 Tst5I2R -1 3 -1 2 3 0.22148234E+00 0.12318329E+00 Tst5I2R 3 3 -1 2 3 0.28593247E+00 0.15902895E+00 Tst5I2R -3 4 -1 2 3 0.63879713E-01 0.11596974E-01 Tst5I2R 1 4 -1 2 3 -0.24144262E-01 -0.43832442E-02 Tst5I2R -5 5 -1 2 3 0.28866176E-02 0.20936066E-04 Tst5I2R -1 5 -1 2 3 0.20896230E-02 0.51556065E-02 Tst5I2R 3 5 -1 2 3 0.19405716E-02 -0.11090569E-01 Tst5I2R -3 6 -1 2 3 -0.19908645E-03 -0.39229363E-03 Tst5I2R 1 6 -1 2 3 -0.44091529E-03 0.65980911E-03 Tst5I2R 5 6 -1 2 3 -0.93154633E-04 0.94540159E-03 Tst5I2R -5 7 -1 2 3 -0.61881243E-04 -0.49886991E-04 Tst5I2R -1 7 -1 2 3 0.74293135E-05 -0.10988641E-04 Tst5I2R 3 7 -1 2 3 -0.25642995E-04 -0.29074600E-04 Tst5I2R 7 7 -1 2 3 -0.15785616E-04 -0.31713401E-04 Tst5I2R -7 8 -1 2 3 -0.37246176E-05 -0.18323478E-05 Tst5I2R -3 8 -1 2 3 -0.16177279E-05 -0.29635870E-05 Tst5I2R 1 8 -1 2 3 0.18842828E-06 0.27716491E-05 Tst5I2R 5 8 -1 2 3 0.42959858E-05 -0.39407219E-05 Tst5I2R -9 9 -1 2 3 -0.84859518E-07 -0.39234617E-07 Tst5I2R -5 9 -1 2 3 0.65142826E-06 0.34950335E-06 Tst5I2R -1 9 -1 2 3 -0.17035512E-06 -0.23686784E-06 Tst5I2R 3 9 -1 2 3 -0.22495422E-06 0.93480259E-07 Tst5I2R 7 9 -1 2 3 0.69616943E-06 0.60423147E-06 Tst5I2R -7 10 -1 2 3 0.85474208E-07 0.42989353E-07 Tst5I2R -3 10 -1 2 3 0.36138572E-07 0.25753297E-07 Tst5I2R 5 10 -1 2 3 -0.54636912E-07 -0.32946280E-07 Tst5I2R 9 10 -1 2 3 -0.75134943E-07 -0.48602907E-07 Sym Cont =T1 Targ =T2 Total =T2 Sym Cont = 4 Targ = 5 Total = 5 NGroup = 5 Energy = 0.58000000E+01 LMax = 11 nrdimTarg = 3 NDipoleMatrixTypes = -100 m l mu ip it Value Tst5I2R -2 3 1 1 1 0.35563680E+00 0.10771758E+00 Tst5I2R 2 3 1 1 1 0.35563680E+00 0.10771758E+00 Tst5I2R -4 4 1 1 1 0.45635065E-01 0.14865109E-01 Tst5I2R 4 4 1 1 1 -0.45635065E-01 -0.14865109E-01 Tst5I2R -2 5 1 1 1 0.34150217E-03 -0.13195579E-02 Tst5I2R 2 5 1 1 1 0.34150217E-03 -0.13195579E-02 Tst5I2R -4 6 1 1 1 -0.62807445E-03 -0.50726847E-03 Tst5I2R 4 6 1 1 1 0.62807445E-03 0.50726847E-03 Tst5I2R -6 7 1 1 1 -0.59241190E-04 -0.12674446E-04 Tst5I2R -2 7 1 1 1 -0.17200964E-04 0.28431223E-04 Tst5I2R 2 7 1 1 1 -0.17200964E-04 0.28431223E-04 Tst5I2R 6 7 1 1 1 -0.59241190E-04 -0.12674446E-04 Tst5I2R -8 8 1 1 1 -0.83807049E-06 0.26753968E-06 Tst5I2R -4 8 1 1 1 -0.92082372E-06 0.60011230E-06 Tst5I2R 4 8 1 1 1 0.92082372E-06 -0.60011230E-06 Tst5I2R 8 8 1 1 1 0.83807049E-06 -0.26753968E-06 Tst5I2R -6 9 1 1 1 0.95434450E-06 -0.18644116E-05 Tst5I2R -2 9 1 1 1 -0.16222704E-06 0.30246888E-06 Tst5I2R 2 9 1 1 1 -0.16222704E-06 0.30246888E-06 Tst5I2R 6 9 1 1 1 0.95434450E-06 -0.18644116E-05 Tst5I2R -8 10 1 1 1 0.90163117E-07 -0.19802906E-06 Tst5I2R -4 10 1 1 1 0.68813890E-07 -0.11444277E-06 Tst5I2R 4 10 1 1 1 -0.68813890E-07 0.11444277E-06 Tst5I2R 8 10 1 1 1 -0.90163117E-07 0.19802906E-06 Tst5I2R -2 3 -1 1 1 -0.35563680E+00 -0.10771758E+00 Tst5I2R 2 3 -1 1 1 -0.35563680E+00 -0.10771758E+00 Tst5I2R -4 4 -1 1 1 -0.45635065E-01 -0.14865109E-01 Tst5I2R 4 4 -1 1 1 0.45635065E-01 0.14865109E-01 Tst5I2R -2 5 -1 1 1 -0.34150217E-03 0.13195579E-02 Tst5I2R 2 5 -1 1 1 -0.34150217E-03 0.13195579E-02 Tst5I2R -4 6 -1 1 1 0.62807445E-03 0.50726847E-03 Tst5I2R 4 6 -1 1 1 -0.62807445E-03 -0.50726847E-03 Tst5I2R -6 7 -1 1 1 0.59241190E-04 0.12674446E-04 Tst5I2R -2 7 -1 1 1 0.17200964E-04 -0.28431223E-04 Tst5I2R 2 7 -1 1 1 0.17200964E-04 -0.28431223E-04 Tst5I2R 6 7 -1 1 1 0.59241190E-04 0.12674446E-04 Tst5I2R -8 8 -1 1 1 0.83807049E-06 -0.26753968E-06 Tst5I2R -4 8 -1 1 1 0.92082372E-06 -0.60011230E-06 Tst5I2R 4 8 -1 1 1 -0.92082372E-06 0.60011230E-06 Tst5I2R 8 8 -1 1 1 -0.83807049E-06 0.26753968E-06 Tst5I2R -6 9 -1 1 1 -0.95434450E-06 0.18644116E-05 Tst5I2R -2 9 -1 1 1 0.16222704E-06 -0.30246888E-06 Tst5I2R 2 9 -1 1 1 0.16222704E-06 -0.30246888E-06 Tst5I2R 6 9 -1 1 1 -0.95434450E-06 0.18644116E-05 Tst5I2R -8 10 -1 1 1 -0.90163117E-07 0.19802906E-06 Tst5I2R -4 10 -1 1 1 -0.68813890E-07 0.11444277E-06 Tst5I2R 4 10 -1 1 1 0.68813890E-07 -0.11444277E-06 Tst5I2R 8 10 -1 1 1 0.90163117E-07 -0.19802906E-06 Tst5I2R -3 3 0 1 1 -0.30799050E+00 -0.93286157E-01 Tst5I2R -1 3 0 1 1 -0.39761403E+00 -0.12043191E+00 Tst5I2R 1 3 0 1 1 0.39761403E+00 0.12043191E+00 Tst5I2R 3 3 0 1 1 0.30799050E+00 0.93286157E-01 Tst5I2R -3 4 0 1 1 -0.22817532E-01 -0.74325544E-02 Tst5I2R -1 4 0 1 1 -0.60369516E-01 -0.19664690E-01 Tst5I2R 1 4 0 1 1 -0.60369516E-01 -0.19664690E-01 Tst5I2R 3 4 0 1 1 -0.22817532E-01 -0.74325544E-02 Tst5I2R -5 5 0 1 1 -0.33065806E-03 0.12776564E-02 Tst5I2R -3 5 0 1 1 -0.14787478E-03 0.57138533E-03 Tst5I2R -1 5 0 1 1 0.31944603E-03 -0.12343334E-02 Tst5I2R 1 5 0 1 1 -0.31944603E-03 0.12343334E-02 Tst5I2R 3 5 0 1 1 0.14787478E-03 -0.57138533E-03 Tst5I2R 5 5 0 1 1 0.33065806E-03 -0.12776564E-02 Tst5I2R -5 6 0 1 1 0.52077183E-03 0.42060479E-03 Tst5I2R -3 6 0 1 1 0.60813047E-03 0.49116058E-03 Tst5I2R -1 6 0 1 1 -0.38461548E-03 -0.31063723E-03 Tst5I2R 1 6 0 1 1 -0.38461548E-03 -0.31063723E-03 Tst5I2R 3 6 0 1 1 0.60813047E-03 0.49116058E-03 Tst5I2R 5 6 0 1 1 0.52077183E-03 0.42060479E-03 Tst5I2R -7 7 0 1 1 0.21904738E-04 -0.27062194E-04 Tst5I2R -5 7 0 1 1 0.35157340E-04 0.41936291E-05 Tst5I2R -3 7 0 1 1 0.56201452E-04 0.31090195E-04 Tst5I2R -1 7 0 1 1 0.52309886E-04 -0.14879616E-04 Tst5I2R 1 7 0 1 1 -0.52309886E-04 0.14879616E-04 Tst5I2R 3 7 0 1 1 -0.56201452E-04 -0.31090195E-04 Tst5I2R 5 7 0 1 1 -0.35157340E-04 -0.41936291E-05 Tst5I2R 7 7 0 1 1 -0.21904738E-04 0.27062194E-04 Tst5I2R -7 8 0 1 1 0.90509278E-06 -0.57754593E-06 Tst5I2R -5 8 0 1 1 0.65930297E-06 -0.35682346E-06 Tst5I2R -3 8 0 1 1 -0.17609070E-06 0.31822651E-06 Tst5I2R -1 8 0 1 1 0.13474701E-05 -0.54888443E-06 Tst5I2R 1 8 0 1 1 0.13474701E-05 -0.54888443E-06 Tst5I2R 3 8 0 1 1 -0.17609070E-06 0.31822651E-06 Tst5I2R 5 8 0 1 1 0.65930297E-06 -0.35682346E-06 Tst5I2R 7 8 0 1 1 0.90509278E-06 -0.57754593E-06 Tst5I2R -9 9 0 1 1 0.92730924E-08 -0.38671617E-08 Tst5I2R -7 9 0 1 1 -0.77996871E-06 0.15225983E-05 Tst5I2R -5 9 0 1 1 -0.87454604E-06 0.17033653E-05 Tst5I2R -3 9 0 1 1 0.50090204E-06 -0.96977983E-06 Tst5I2R -1 9 0 1 1 0.50001126E-06 -0.98731405E-06 Tst5I2R 1 9 0 1 1 -0.50001126E-06 0.98731405E-06 Tst5I2R 3 9 0 1 1 -0.50090204E-06 0.96977983E-06 Tst5I2R 5 9 0 1 1 0.87454604E-06 -0.17033653E-05 Tst5I2R 7 9 0 1 1 0.77996871E-06 -0.15225983E-05 Tst5I2R 9 9 0 1 1 -0.92730924E-08 0.38671617E-08 Tst5I2R -9 10 0 1 1 -0.79221979E-07 0.13830158E-06 Tst5I2R -7 10 0 1 1 -0.62548907E-07 0.13265062E-06 Tst5I2R -5 10 0 1 1 -0.41901677E-07 0.11767259E-06 Tst5I2R -3 10 0 1 1 -0.87552890E-07 0.16706755E-06 Tst5I2R -1 10 0 1 1 0.78228712E-07 -0.16168918E-06 Tst5I2R 1 10 0 1 1 0.78228712E-07 -0.16168918E-06 Tst5I2R 3 10 0 1 1 -0.87552890E-07 0.16706755E-06 Tst5I2R 5 10 0 1 1 -0.41901677E-07 0.11767259E-06 Tst5I2R 7 10 0 1 1 -0.62548907E-07 0.13265062E-06 Tst5I2R 9 10 0 1 1 -0.79221979E-07 0.13830158E-06 Tst5I2R -2 3 1 2 1 0.30418197E+00 0.92078869E-01 Tst5I2R 2 3 1 2 1 0.30418197E+00 0.92078869E-01 Tst5I2R -4 4 1 2 1 0.39722082E-01 0.13355014E-01 Tst5I2R 4 4 1 2 1 -0.39722082E-01 -0.13355014E-01 Tst5I2R -2 5 1 2 1 0.26741659E-03 -0.12371440E-02 Tst5I2R 2 5 1 2 1 0.26741659E-03 -0.12371440E-02 Tst5I2R -4 6 1 2 1 -0.65263269E-03 -0.83223786E-03 Tst5I2R 4 6 1 2 1 0.65263269E-03 0.83223786E-03 Tst5I2R -6 7 1 2 1 -0.63112194E-04 -0.65688363E-04 Tst5I2R -2 7 1 2 1 -0.16842266E-04 -0.15268513E-04 Tst5I2R 2 7 1 2 1 -0.16842266E-04 -0.15268513E-04 Tst5I2R 6 7 1 2 1 -0.63112194E-04 -0.65688363E-04 Tst5I2R -8 8 1 2 1 -0.15451439E-05 -0.18034752E-05 Tst5I2R -4 8 1 2 1 -0.14115939E-05 0.27837634E-06 Tst5I2R 4 8 1 2 1 0.14115939E-05 -0.27837634E-06 Tst5I2R 8 8 1 2 1 0.15451439E-05 0.18034752E-05 Tst5I2R -6 9 1 2 1 0.54194143E-06 -0.39632785E-06 Tst5I2R -2 9 1 2 1 -0.11920135E-06 0.87746248E-07 Tst5I2R 2 9 1 2 1 -0.11920135E-06 0.87746248E-07 Tst5I2R 6 9 1 2 1 0.54194143E-06 -0.39632785E-06 Tst5I2R -8 10 1 2 1 0.58811102E-07 -0.66909882E-07 Tst5I2R -4 10 1 2 1 0.33588006E-07 -0.33865108E-07 Tst5I2R 4 10 1 2 1 -0.33588006E-07 0.33865108E-07 Tst5I2R 8 10 1 2 1 -0.58811102E-07 0.66909882E-07 Tst5I2R -2 3 -1 2 1 -0.30418197E+00 -0.92078869E-01 Tst5I2R 2 3 -1 2 1 -0.30418197E+00 -0.92078869E-01 Tst5I2R -4 4 -1 2 1 -0.39722082E-01 -0.13355014E-01 Tst5I2R 4 4 -1 2 1 0.39722082E-01 0.13355014E-01 Tst5I2R -2 5 -1 2 1 -0.26741659E-03 0.12371440E-02 Tst5I2R 2 5 -1 2 1 -0.26741659E-03 0.12371440E-02 Tst5I2R -4 6 -1 2 1 0.65263269E-03 0.83223786E-03 Tst5I2R 4 6 -1 2 1 -0.65263269E-03 -0.83223786E-03 Tst5I2R -6 7 -1 2 1 0.63112194E-04 0.65688363E-04 Tst5I2R -2 7 -1 2 1 0.16842266E-04 0.15268513E-04 Tst5I2R 2 7 -1 2 1 0.16842266E-04 0.15268513E-04 Tst5I2R 6 7 -1 2 1 0.63112194E-04 0.65688363E-04 Tst5I2R -8 8 -1 2 1 0.15451439E-05 0.18034752E-05 Tst5I2R -4 8 -1 2 1 0.14115939E-05 -0.27837634E-06 Tst5I2R 4 8 -1 2 1 -0.14115939E-05 0.27837634E-06 Tst5I2R 8 8 -1 2 1 -0.15451439E-05 -0.18034752E-05 Tst5I2R -6 9 -1 2 1 -0.54194143E-06 0.39632785E-06 Tst5I2R -2 9 -1 2 1 0.11920135E-06 -0.87746248E-07 Tst5I2R 2 9 -1 2 1 0.11920135E-06 -0.87746248E-07 Tst5I2R 6 9 -1 2 1 -0.54194143E-06 0.39632785E-06 Tst5I2R -8 10 -1 2 1 -0.58811102E-07 0.66909882E-07 Tst5I2R -4 10 -1 2 1 -0.33588006E-07 0.33865108E-07 Tst5I2R 4 10 -1 2 1 0.33588006E-07 -0.33865108E-07 Tst5I2R 8 10 -1 2 1 0.58811102E-07 -0.66909882E-07 Tst5I2R -3 3 0 2 1 -0.26342931E+00 -0.79742639E-01 Tst5I2R -1 3 0 2 1 -0.34008578E+00 -0.10294730E+00 Tst5I2R 1 3 0 2 1 0.34008578E+00 0.10294730E+00 Tst5I2R 3 3 0 2 1 0.26342931E+00 0.79742639E-01 Tst5I2R -3 4 0 2 1 -0.19861041E-01 -0.66775069E-02 Tst5I2R -1 4 0 2 1 -0.52547376E-01 -0.17667023E-01 Tst5I2R 1 4 0 2 1 -0.52547376E-01 -0.17667023E-01 Tst5I2R 3 4 0 2 1 -0.19861041E-01 -0.66775069E-02 Tst5I2R -5 5 0 2 1 -0.25892500E-03 0.11978595E-02 Tst5I2R -3 5 0 2 1 -0.11579478E-03 0.53569908E-03 Tst5I2R -1 5 0 2 1 0.25014531E-03 -0.11572423E-02 Tst5I2R 1 5 0 2 1 -0.25014531E-03 0.11572423E-02 Tst5I2R 3 5 0 2 1 0.11579478E-03 -0.53569908E-03 Tst5I2R 5 5 0 2 1 0.25892500E-03 -0.11978595E-02 Tst5I2R -5 6 0 2 1 0.54113444E-03 0.69005518E-03 Tst5I2R -3 6 0 2 1 0.63190889E-03 0.80581084E-03 Tst5I2R -1 6 0 2 1 -0.39965427E-03 -0.50963952E-03 Tst5I2R 1 6 0 2 1 -0.39965427E-03 -0.50963952E-03 Tst5I2R 3 6 0 2 1 0.63190889E-03 0.80581084E-03 Tst5I2R 5 6 0 2 1 0.54113444E-03 0.69005518E-03 Tst5I2R -7 7 0 2 1 0.21870145E-04 0.20527163E-04 Tst5I2R -5 7 0 2 1 0.37300961E-04 0.38589179E-04 Tst5I2R -3 7 0 2 1 0.60754161E-04 0.64576686E-04 Tst5I2R -1 7 0 2 1 0.54524205E-04 0.54913927E-04 Tst5I2R 1 7 0 2 1 -0.54524205E-04 -0.54913927E-04 Tst5I2R 3 7 0 2 1 -0.60754161E-04 -0.64576686E-04 Tst5I2R 5 7 0 2 1 -0.37300961E-04 -0.38589179E-04 Tst5I2R 7 7 0 2 1 -0.21870145E-04 -0.20527163E-04 Tst5I2R -7 8 0 2 1 0.13989874E-05 -0.18272059E-06 Tst5I2R -5 8 0 2 1 0.10787761E-05 0.33845678E-06 Tst5I2R -3 8 0 2 1 -0.79789558E-07 0.15551503E-05 Tst5I2R -1 8 0 2 1 0.23733613E-05 0.20232647E-05 Tst5I2R 1 8 0 2 1 0.23733613E-05 0.20232647E-05 Tst5I2R 3 8 0 2 1 -0.79789558E-07 0.15551503E-05 Tst5I2R 5 8 0 2 1 0.10787761E-05 0.33845678E-06 Tst5I2R 7 8 0 2 1 0.13989874E-05 -0.18272059E-06 Tst5I2R -9 9 0 2 1 0.31950856E-07 -0.23930665E-07 Tst5I2R -7 9 0 2 1 -0.44507640E-06 0.32553502E-06 Tst5I2R -5 9 0 2 1 -0.50627443E-06 0.37044832E-06 Tst5I2R -3 9 0 2 1 0.30089777E-06 -0.22039803E-06 Tst5I2R -1 9 0 2 1 0.26429495E-06 -0.19286618E-06 Tst5I2R 1 9 0 2 1 -0.26429495E-06 0.19286618E-06 Tst5I2R 3 9 0 2 1 -0.30089777E-06 0.22039803E-06 Tst5I2R 5 9 0 2 1 0.50627443E-06 -0.37044832E-06 Tst5I2R 7 9 0 2 1 0.44507640E-06 -0.32553502E-06 Tst5I2R 9 9 0 2 1 -0.31950856E-07 0.23930665E-07 Tst5I2R -9 10 0 2 1 -0.40684525E-07 0.42057263E-07 Tst5I2R -7 10 0 2 1 -0.39343403E-07 0.44201059E-07 Tst5I2R -5 10 0 2 1 -0.35225792E-07 0.43115107E-07 Tst5I2R -3 10 0 2 1 -0.49341459E-07 0.53146770E-07 Tst5I2R -1 10 0 2 1 0.47908558E-07 -0.53305883E-07 Tst5I2R 1 10 0 2 1 0.47908558E-07 -0.53305883E-07 Tst5I2R 3 10 0 2 1 -0.49341459E-07 0.53146770E-07 Tst5I2R 5 10 0 2 1 -0.35225792E-07 0.43115107E-07 Tst5I2R 7 10 0 2 1 -0.39343403E-07 0.44201059E-07 Tst5I2R 9 10 0 2 1 -0.40684525E-07 0.42057263E-07 Tst5I2R -2 3 1 1 2 0.10771758E+00 -0.35563680E+00 Tst5I2R 2 3 1 1 2 0.10771758E+00 -0.35563680E+00 Tst5I2R -4 4 1 1 2 0.14865109E-01 -0.45635065E-01 Tst5I2R 4 4 1 1 2 -0.14865109E-01 0.45635065E-01 Tst5I2R -2 5 1 1 2 -0.13195579E-02 -0.34150217E-03 Tst5I2R 2 5 1 1 2 -0.13195579E-02 -0.34150217E-03 Tst5I2R -4 6 1 1 2 -0.50726847E-03 0.62807445E-03 Tst5I2R 4 6 1 1 2 0.50726847E-03 -0.62807445E-03 Tst5I2R -6 7 1 1 2 -0.12674446E-04 0.59241190E-04 Tst5I2R -2 7 1 1 2 0.28431223E-04 0.17200964E-04 Tst5I2R 2 7 1 1 2 0.28431223E-04 0.17200964E-04 Tst5I2R 6 7 1 1 2 -0.12674446E-04 0.59241190E-04 Tst5I2R -8 8 1 1 2 0.26753968E-06 0.83807049E-06 Tst5I2R -4 8 1 1 2 0.60011230E-06 0.92082372E-06 Tst5I2R 4 8 1 1 2 -0.60011230E-06 -0.92082372E-06 Tst5I2R 8 8 1 1 2 -0.26753968E-06 -0.83807049E-06 Tst5I2R -6 9 1 1 2 -0.18644116E-05 -0.95434450E-06 Tst5I2R -2 9 1 1 2 0.30246888E-06 0.16222704E-06 Tst5I2R 2 9 1 1 2 0.30246888E-06 0.16222704E-06 Tst5I2R 6 9 1 1 2 -0.18644116E-05 -0.95434450E-06 Tst5I2R -8 10 1 1 2 -0.19802906E-06 -0.90163117E-07 Tst5I2R -4 10 1 1 2 -0.11444277E-06 -0.68813890E-07 Tst5I2R 4 10 1 1 2 0.11444277E-06 0.68813890E-07 Tst5I2R 8 10 1 1 2 0.19802906E-06 0.90163117E-07 Tst5I2R -2 3 -1 1 2 0.10771758E+00 -0.35563680E+00 Tst5I2R 2 3 -1 1 2 0.10771758E+00 -0.35563680E+00 Tst5I2R -4 4 -1 1 2 0.14865109E-01 -0.45635065E-01 Tst5I2R 4 4 -1 1 2 -0.14865109E-01 0.45635065E-01 Tst5I2R -2 5 -1 1 2 -0.13195579E-02 -0.34150217E-03 Tst5I2R 2 5 -1 1 2 -0.13195579E-02 -0.34150217E-03 Tst5I2R -4 6 -1 1 2 -0.50726847E-03 0.62807445E-03 Tst5I2R 4 6 -1 1 2 0.50726847E-03 -0.62807445E-03 Tst5I2R -6 7 -1 1 2 -0.12674446E-04 0.59241190E-04 Tst5I2R -2 7 -1 1 2 0.28431223E-04 0.17200964E-04 Tst5I2R 2 7 -1 1 2 0.28431223E-04 0.17200964E-04 Tst5I2R 6 7 -1 1 2 -0.12674446E-04 0.59241190E-04 Tst5I2R -8 8 -1 1 2 0.26753968E-06 0.83807049E-06 Tst5I2R -4 8 -1 1 2 0.60011230E-06 0.92082372E-06 Tst5I2R 4 8 -1 1 2 -0.60011230E-06 -0.92082372E-06 Tst5I2R 8 8 -1 1 2 -0.26753968E-06 -0.83807049E-06 Tst5I2R -6 9 -1 1 2 -0.18644116E-05 -0.95434450E-06 Tst5I2R -2 9 -1 1 2 0.30246888E-06 0.16222704E-06 Tst5I2R 2 9 -1 1 2 0.30246888E-06 0.16222704E-06 Tst5I2R 6 9 -1 1 2 -0.18644116E-05 -0.95434450E-06 Tst5I2R -8 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Tst5I2R 5 10 -1 1 3 -0.16641418E-06 -0.59257920E-07 Tst5I2R 9 10 -1 1 3 -0.19558797E-06 -0.11203680E-06 Tst5I2R -1 11 -1 1 3 -0.12237272E-07 -0.54971060E-08 Tst5I2R 3 11 -1 1 3 0.98309496E-08 0.25149848E-08 Tst5I2R -3 3 1 2 3 0.11277312E+00 -0.37254530E+00 Tst5I2R 1 3 1 2 3 -0.14558947E+00 0.48095392E+00 Tst5I2R -1 4 1 2 3 0.24984943E-01 -0.74313211E-01 Tst5I2R 3 4 1 2 3 0.94434208E-02 -0.28087754E-01 Tst5I2R -3 5 1 2 3 -0.75759290E-03 -0.16375855E-03 Tst5I2R 1 5 1 2 3 -0.16365877E-02 -0.35375889E-03 Tst5I2R 5 5 1 2 3 0.16940292E-02 0.36617524E-03 Tst5I2R -5 6 1 2 3 -0.97588539E-03 0.76527967E-03 Tst5I2R -1 6 1 2 3 0.72073913E-03 -0.56519649E-03 Tst5I2R 3 6 1 2 3 -0.11395886E-02 0.89365412E-03 Tst5I2R -7 7 1 2 3 -0.29029792E-04 0.30929055E-04 Tst5I2R -3 7 1 2 3 -0.91325225E-04 0.85919359E-04 Tst5I2R 1 7 1 2 3 0.77660021E-04 -0.77108871E-04 Tst5I2R 5 7 1 2 3 0.54573340E-04 -0.52751524E-04 Tst5I2R -5 8 1 2 3 -0.47865017E-06 0.15256198E-05 Tst5I2R -1 8 1 2 3 -0.28613284E-05 0.33564397E-05 Tst5I2R 3 8 1 2 3 -0.21993147E-05 -0.11283948E-06 Tst5I2R 7 8 1 2 3 0.25840594E-06 0.19784669E-05 Tst5I2R -7 9 1 2 3 -0.46037603E-06 -0.62943308E-06 Tst5I2R -3 9 1 2 3 0.31168989E-06 0.42553371E-06 Tst5I2R 1 9 1 2 3 -0.27275397E-06 -0.37376951E-06 Tst5I2R 5 9 1 2 3 0.52389304E-06 0.71598017E-06 Tst5I2R 9 9 1 2 3 -0.33843071E-07 -0.45185333E-07 Tst5I2R -9 10 1 2 3 -0.59477951E-07 -0.57536607E-07 Tst5I2R -5 10 1 2 3 -0.60973969E-07 -0.49816792E-07 Tst5I2R -1 10 1 2 3 0.75385902E-07 0.67752933E-07 Tst5I2R 3 10 1 2 3 -0.75160883E-07 -0.69779361E-07 Tst5I2R 7 10 1 2 3 -0.62509737E-07 -0.55639974E-07 Tst5I2R -1 3 -1 2 3 0.14558947E+00 -0.48095392E+00 Tst5I2R 3 3 -1 2 3 -0.11277312E+00 0.37254530E+00 Tst5I2R -3 4 -1 2 3 0.94434208E-02 -0.28087754E-01 Tst5I2R 1 4 -1 2 3 0.24984943E-01 -0.74313211E-01 Tst5I2R -5 5 -1 2 3 -0.16940292E-02 -0.36617524E-03 Tst5I2R -1 5 -1 2 3 0.16365877E-02 0.35375889E-03 Tst5I2R 3 5 -1 2 3 0.75759290E-03 0.16375855E-03 Tst5I2R -3 6 -1 2 3 -0.11395886E-02 0.89365412E-03 Tst5I2R 1 6 -1 2 3 0.72073913E-03 -0.56519649E-03 Tst5I2R 5 6 -1 2 3 -0.97588539E-03 0.76527967E-03 Tst5I2R -5 7 -1 2 3 -0.54573340E-04 0.52751524E-04 Tst5I2R -1 7 -1 2 3 -0.77660021E-04 0.77108871E-04 Tst5I2R 3 7 -1 2 3 0.91325225E-04 -0.85919359E-04 Tst5I2R 7 7 -1 2 3 0.29029792E-04 -0.30929055E-04 Tst5I2R -7 8 -1 2 3 0.25840594E-06 0.19784669E-05 Tst5I2R -3 8 -1 2 3 -0.21993147E-05 -0.11283948E-06 Tst5I2R 1 8 -1 2 3 -0.28613284E-05 0.33564397E-05 Tst5I2R 5 8 -1 2 3 -0.47865017E-06 0.15256198E-05 Tst5I2R -9 9 -1 2 3 0.33843071E-07 0.45185333E-07 Tst5I2R -5 9 -1 2 3 -0.52389304E-06 -0.71598017E-06 Tst5I2R -1 9 -1 2 3 0.27275397E-06 0.37376951E-06 Tst5I2R 3 9 -1 2 3 -0.31168989E-06 -0.42553371E-06 Tst5I2R 7 9 -1 2 3 0.46037603E-06 0.62943308E-06 Tst5I2R -7 10 -1 2 3 -0.62509737E-07 -0.55639974E-07 Tst5I2R -3 10 -1 2 3 -0.75160883E-07 -0.69779361E-07 Tst5I2R 1 10 -1 2 3 0.75385902E-07 0.67752933E-07 Tst5I2R 5 10 -1 2 3 -0.60973969E-07 -0.49816792E-07 Tst5I2R 9 10 -1 2 3 -0.59477951E-07 -0.57536607E-07 + Command FileName + 'DumpOut' '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidyall.dat' Opening file /Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15dumpidyall.dat at position REWIND + Command DumpIdyAll + '/Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy' Taking dipole matrix from file /Users/lucchese/Applications/ePolyScat/tests/outdir.apple_11.6_rrl/test15.idy ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 814.1949 Delta time = 0.0176 End CnvIdy Found 4 energies : 0.10000000 5.80000000 15.80000000 25.80000000 ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- LMAxIdy 11 nrdimTarg 3 TsR5I2R 0.1000000000E+00 0 0 1 1 1 -0.75400519E+00 -0.28941782E+00 TsR5I2R 0.1000000000E+00 0 1 1 1 1 -0.35295781E+00 0.40775900E+00 TsR5I2R 0.1000000000E+00 -2 2 1 1 1 -0.18454077E+01 0.11982975E+00 TsR5I2R 0.1000000000E+00 0 2 1 1 1 -0.66748958E+00 -0.64402676E-01 TsR5I2R 0.1000000000E+00 2 2 1 1 1 0.21039886E+00 -0.27758344E+00 TsR5I2R 0.1000000000E+00 -2 3 1 1 1 0.41195111E-01 0.17899881E+00 TsR5I2R 0.1000000000E+00 0 3 1 1 1 -0.44598714E-01 -0.89174820E-02 TsR5I2R 0.1000000000E+00 2 3 1 1 1 -0.29211041E-01 -0.96062058E-02 TsR5I2R 0.1000000000E+00 -4 4 1 1 1 -0.58010136E-02 0.64440240E-02 TsR5I2R 0.1000000000E+00 -2 4 1 1 1 -0.32930242E-02 0.46344485E-02 TsR5I2R 0.1000000000E+00 0 4 1 1 1 -0.20974401E-02 0.24887892E-02 TsR5I2R 0.1000000000E+00 2 4 1 1 1 -0.71315595E-02 0.41142135E-02 TsR5I2R 0.1000000000E+00 4 4 1 1 1 -0.45861514E-02 0.31440149E-02 TsR5I2R 0.1000000000E+00 -4 5 1 1 1 -0.41288008E-03 -0.33234928E-03 TsR5I2R 0.1000000000E+00 -2 5 1 1 1 -0.89671074E-04 -0.39574347E-04 TsR5I2R 0.1000000000E+00 0 5 1 1 1 0.18062143E-03 0.11733962E-03 TsR5I2R 0.1000000000E+00 2 5 1 1 1 0.21153879E-03 0.17395902E-03 TsR5I2R 0.1000000000E+00 4 5 1 1 1 0.10883071E-03 0.37501368E-04 TsR5I2R 0.1000000000E+00 -6 6 1 1 1 0.16673188E-05 -0.58440463E-05 TsR5I2R 0.1000000000E+00 -4 6 1 1 1 0.37601881E-05 -0.19569239E-05 TsR5I2R 0.1000000000E+00 -2 6 1 1 1 -0.45047124E-05 0.17774209E-05 TsR5I2R 0.1000000000E+00 0 6 1 1 1 -0.10468773E-05 -0.11657226E-05 TsR5I2R 0.1000000000E+00 2 6 1 1 1 0.47589048E-05 -0.32987546E-05 TsR5I2R 0.1000000000E+00 4 6 1 1 1 0.89941139E-06 0.18745581E-05 TsR5I2R 0.1000000000E+00 6 6 1 1 1 -0.12902906E-05 0.35875437E-05 TsR5I2R 0.1000000000E+00 -6 7 1 1 1 0.26551641E-06 -0.26318721E-07 TsR5I2R 0.1000000000E+00 -4 7 1 1 1 0.31433380E-07 -0.72344523E-07 TsR5I2R 0.1000000000E+00 -2 7 1 1 1 0.35468491E-06 -0.53395525E-07 TsR5I2R 0.1000000000E+00 0 7 1 1 1 -0.34311716E-06 0.18899735E-07 TsR5I2R 0.1000000000E+00 2 7 1 1 1 -0.46009776E-07 -0.13466722E-07 TsR5I2R 0.1000000000E+00 4 7 1 1 1 0.13599440E-06 -0.16560033E-06 TsR5I2R 0.1000000000E+00 6 7 1 1 1 -0.21044678E-07 -0.62745436E-07 TsR5I2R 0.1000000000E+00 0 0 -1 1 1 -0.75400519E+00 -0.28941782E+00 TsR5I2R 0.1000000000E+00 0 1 -1 1 1 0.35295781E+00 -0.40775900E+00 TsR5I2R 0.1000000000E+00 -2 2 -1 1 1 0.21039886E+00 -0.27758344E+00 TsR5I2R 0.1000000000E+00 0 2 -1 1 1 -0.66748958E+00 -0.64402676E-01 TsR5I2R 0.1000000000E+00 2 2 -1 1 1 -0.18454077E+01 0.11982975E+00 TsR5I2R 0.1000000000E+00 -2 3 -1 1 1 0.29211041E-01 0.96062058E-02 TsR5I2R 0.1000000000E+00 0 3 -1 1 1 0.44598714E-01 0.89174820E-02 TsR5I2R 0.1000000000E+00 2 3 -1 1 1 -0.41195111E-01 -0.17899881E+00 TsR5I2R 0.1000000000E+00 -4 4 -1 1 1 -0.45861514E-02 0.31440149E-02 TsR5I2R 0.1000000000E+00 -2 4 -1 1 1 -0.71315595E-02 0.41142135E-02 TsR5I2R 0.1000000000E+00 0 4 -1 1 1 -0.20974401E-02 0.24887892E-02 TsR5I2R 0.1000000000E+00 2 4 -1 1 1 -0.32930242E-02 0.46344485E-02 TsR5I2R 0.1000000000E+00 4 4 -1 1 1 -0.58010136E-02 0.64440240E-02 TsR5I2R 0.1000000000E+00 -4 5 -1 1 1 -0.10883071E-03 -0.37501368E-04 TsR5I2R 0.1000000000E+00 -2 5 -1 1 1 -0.21153879E-03 -0.17395902E-03 TsR5I2R 0.1000000000E+00 0 5 -1 1 1 -0.18062143E-03 -0.11733962E-03 TsR5I2R 0.1000000000E+00 2 5 -1 1 1 0.89671074E-04 0.39574347E-04 TsR5I2R 0.1000000000E+00 4 5 -1 1 1 0.41288008E-03 0.33234928E-03 TsR5I2R 0.1000000000E+00 -6 6 -1 1 1 -0.12902906E-05 0.35875437E-05 TsR5I2R 0.1000000000E+00 -4 6 -1 1 1 0.89941139E-06 0.18745581E-05 TsR5I2R 0.1000000000E+00 -2 6 -1 1 1 0.47589048E-05 -0.32987546E-05 TsR5I2R 0.1000000000E+00 0 6 -1 1 1 -0.10468773E-05 -0.11657226E-05 TsR5I2R 0.1000000000E+00 2 6 -1 1 1 -0.45047124E-05 0.17774209E-05 TsR5I2R 0.1000000000E+00 4 6 -1 1 1 0.37601881E-05 -0.19569239E-05 TsR5I2R 0.1000000000E+00 6 6 -1 1 1 0.16673188E-05 -0.58440463E-05 TsR5I2R 0.1000000000E+00 -6 7 -1 1 1 0.21044678E-07 0.62745436E-07 TsR5I2R 0.1000000000E+00 -4 7 -1 1 1 -0.13599440E-06 0.16560033E-06 TsR5I2R 0.1000000000E+00 -2 7 -1 1 1 0.46009776E-07 0.13466722E-07 TsR5I2R 0.1000000000E+00 0 7 -1 1 1 0.34311716E-06 -0.18899735E-07 TsR5I2R 0.1000000000E+00 2 7 -1 1 1 -0.35468491E-06 0.53395525E-07 TsR5I2R 0.1000000000E+00 4 7 -1 1 1 -0.31433380E-07 0.72344523E-07 TsR5I2R 0.1000000000E+00 6 7 -1 1 1 -0.26551641E-06 0.26318721E-07 TsR5I2R 0.1000000000E+00 -1 1 0 1 1 0.35295781E+00 -0.40775900E+00 TsR5I2R 0.1000000000E+00 1 1 0 1 1 -0.35295781E+00 0.40775900E+00 TsR5I2R 0.1000000000E+00 -1 2 0 1 1 0.14536748E+01 -0.28101356E+00 TsR5I2R 0.1000000000E+00 1 2 0 1 1 0.14536748E+01 -0.28101356E+00 TsR5I2R 0.1000000000E+00 -3 3 0 1 1 0.30069125E-01 -0.66299260E-01 TsR5I2R 0.1000000000E+00 -1 3 0 1 1 -0.34010322E-01 -0.10015416E+00 TsR5I2R 0.1000000000E+00 1 3 0 1 1 0.34010322E-01 0.10015416E+00 TsR5I2R 0.1000000000E+00 3 3 0 1 1 -0.30069125E-01 0.66299260E-01 TsR5I2R 0.1000000000E+00 -3 4 0 1 1 -0.22352369E-02 -0.11691054E-02 TsR5I2R 0.1000000000E+00 -1 4 0 1 1 0.17631896E-02 -0.20526921E-02 TsR5I2R 0.1000000000E+00 1 4 0 1 1 0.17631896E-02 -0.20526921E-02 TsR5I2R 0.1000000000E+00 3 4 0 1 1 -0.22352369E-02 -0.11691054E-02 TsR5I2R 0.1000000000E+00 -5 5 0 1 1 -0.14322367E-03 -0.10617333E-03 TsR5I2R 0.1000000000E+00 -3 5 0 1 1 0.23909185E-03 0.19811517E-03 TsR5I2R 0.1000000000E+00 -1 5 0 1 1 0.92709502E-04 0.12547293E-03 TsR5I2R 0.1000000000E+00 1 5 0 1 1 -0.92709502E-04 -0.12547293E-03 TsR5I2R 0.1000000000E+00 3 5 0 1 1 -0.23909185E-03 -0.19811517E-03 TsR5I2R 0.1000000000E+00 5 5 0 1 1 0.14322367E-03 0.10617333E-03 TsR5I2R 0.1000000000E+00 -5 6 0 1 1 0.38464012E-05 -0.57126161E-06 TsR5I2R 0.1000000000E+00 -3 6 0 1 1 -0.60389134E-05 0.69651744E-05 TsR5I2R 0.1000000000E+00 -1 6 0 1 1 0.33132019E-06 0.39826319E-05 TsR5I2R 0.1000000000E+00 1 6 0 1 1 0.33132019E-06 0.39826319E-05 TsR5I2R 0.1000000000E+00 3 6 0 1 1 -0.60389134E-05 0.69651744E-05 TsR5I2R 0.1000000000E+00 5 6 0 1 1 0.38464012E-05 -0.57126161E-06 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0 2 3 -0.48483561E-05 -0.29432749E-07 TsR5I2R 0.1000000000E+00 -6 7 0 2 3 0.78876410E-08 0.51469214E-07 TsR5I2R 0.1000000000E+00 -2 7 0 2 3 -0.59697246E-07 -0.81833720E-07 TsR5I2R 0.1000000000E+00 2 7 0 2 3 0.59697246E-07 0.81833720E-07 TsR5I2R 0.1000000000E+00 6 7 0 2 3 -0.78876410E-08 -0.51469214E-07 ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- LMAxIdy 11 nrdimTarg 3 TsR5I2R 0.5800000000E+01 0 0 1 1 1 -0.14422279E+00 -0.45827468E+00 TsR5I2R 0.5800000000E+01 0 1 1 1 1 -0.14399857E+00 0.19301336E+00 TsR5I2R 0.5800000000E+01 -2 2 1 1 1 -0.10884912E+01 0.74811931E+00 TsR5I2R 0.5800000000E+01 0 2 1 1 1 -0.51598265E+00 0.17840742E+00 TsR5I2R 0.5800000000E+01 2 2 1 1 1 -0.17540301E+00 -0.31111216E+00 TsR5I2R 0.5800000000E+01 -2 3 1 1 1 0.33073817E+00 0.27303363E-02 TsR5I2R 0.5800000000E+01 0 3 1 1 1 -0.76966153E-01 0.12753913E+00 TsR5I2R 0.5800000000E+01 2 3 1 1 1 -0.38636972E-01 0.85743165E-01 TsR5I2R 0.5800000000E+01 -4 4 1 1 1 0.47315577E-01 0.10465352E-01 TsR5I2R 0.5800000000E+01 -2 4 1 1 1 0.24473691E-01 -0.10032330E-01 TsR5I2R 0.5800000000E+01 0 4 1 1 1 0.20190733E-01 -0.22249532E-02 TsR5I2R 0.5800000000E+01 2 4 1 1 1 0.19202891E-01 0.25087475E-01 TsR5I2R 0.5800000000E+01 4 4 1 1 1 0.98333564E-02 -0.17440597E-02 TsR5I2R 0.5800000000E+01 -4 5 1 1 1 0.69044697E-02 0.24416596E-02 TsR5I2R 0.5800000000E+01 -2 5 1 1 1 0.25130987E-02 0.10718329E-02 TsR5I2R 0.5800000000E+01 0 5 1 1 1 -0.12492402E-02 -0.14835246E-02 TsR5I2R 0.5800000000E+01 2 5 1 1 1 -0.22326069E-02 -0.21556478E-02 TsR5I2R 0.5800000000E+01 4 5 1 1 1 -0.13153335E-02 -0.31485010E-02 TsR5I2R 0.5800000000E+01 -6 6 1 1 1 0.26233839E-03 0.16467904E-03 TsR5I2R 0.5800000000E+01 -4 6 1 1 1 -0.66437605E-03 -0.24558112E-03 TsR5I2R 0.5800000000E+01 -2 6 1 1 1 0.32873701E-03 -0.11478411E-03 TsR5I2R 0.5800000000E+01 0 6 1 1 1 0.38484651E-03 0.13203898E-03 TsR5I2R 0.5800000000E+01 2 6 1 1 1 -0.11407128E-03 0.25839894E-03 TsR5I2R 0.5800000000E+01 4 6 1 1 1 -0.14850902E-03 0.17106228E-03 TsR5I2R 0.5800000000E+01 6 6 1 1 1 0.56062337E-04 0.48336180E-04 TsR5I2R 0.5800000000E+01 -6 7 1 1 1 -0.62218730E-04 -0.77437058E-05 TsR5I2R 0.5800000000E+01 -4 7 1 1 1 -0.19884881E-04 -0.24636935E-05 TsR5I2R 0.5800000000E+01 -2 7 1 1 1 -0.34464534E-04 0.29396569E-04 TsR5I2R 0.5800000000E+01 0 7 1 1 1 0.15211264E-04 -0.53835373E-04 TsR5I2R 0.5800000000E+01 2 7 1 1 1 0.20336575E-04 -0.60446709E-05 TsR5I2R 0.5800000000E+01 4 7 1 1 1 0.12455905E-04 0.45567149E-04 TsR5I2R 0.5800000000E+01 6 7 1 1 1 0.13561159E-04 -0.26664120E-05 TsR5I2R 0.5800000000E+01 -8 8 1 1 1 -0.14686237E-05 0.27166123E-06 TsR5I2R 0.5800000000E+01 -6 8 1 1 1 -0.40502796E-05 0.37207842E-05 TsR5I2R 0.5800000000E+01 -4 8 1 1 1 -0.23291187E-05 0.41146186E-06 TsR5I2R 0.5800000000E+01 -2 8 1 1 1 -0.19668444E-06 0.12263981E-05 TsR5I2R 0.5800000000E+01 0 8 1 1 1 -0.11971259E-06 0.88277238E-06 TsR5I2R 0.5800000000E+01 2 8 1 1 1 -0.25729668E-06 -0.19695165E-05 TsR5I2R 0.5800000000E+01 4 8 1 1 1 -0.15728030E-05 -0.81438549E-07 TsR5I2R 0.5800000000E+01 6 8 1 1 1 -0.18781051E-05 -0.43261945E-05 TsR5I2R 0.5800000000E+01 8 8 1 1 1 -0.78027704E-06 0.51918332E-07 TsR5I2R 0.5800000000E+01 -8 9 1 1 1 -0.21159628E-06 0.30061170E-06 TsR5I2R 0.5800000000E+01 -6 9 1 1 1 0.87222598E-06 -0.17002095E-05 TsR5I2R 0.5800000000E+01 -4 9 1 1 1 -0.29326567E-06 0.75814984E-06 TsR5I2R 0.5800000000E+01 -2 9 1 1 1 -0.43038915E-06 0.63253060E-06 TsR5I2R 0.5800000000E+01 0 9 1 1 1 0.13651572E-06 -0.48001967E-06 TsR5I2R 0.5800000000E+01 2 9 1 1 1 0.29714446E-06 -0.38409871E-06 TsR5I2R 0.5800000000E+01 4 9 1 1 1 -0.68919458E-07 0.65802549E-06 TsR5I2R 0.5800000000E+01 6 9 1 1 1 -0.88378044E-07 0.16888078E-06 TsR5I2R 0.5800000000E+01 8 9 1 1 1 0.13802203E-06 0.14457917E-06 TsR5I2R 0.5800000000E+01 -8 10 1 1 1 0.99052504E-07 -0.17257250E-06 TsR5I2R 0.5800000000E+01 -6 10 1 1 1 0.10572077E-07 -0.17316141E-07 TsR5I2R 0.5800000000E+01 -4 10 1 1 1 0.67779568E-07 -0.11277188E-06 TsR5I2R 0.5800000000E+01 -2 10 1 1 1 -0.28991012E-07 0.79587487E-07 TsR5I2R 0.5800000000E+01 0 10 1 1 1 -0.44575638E-07 0.68580728E-07 TsR5I2R 0.5800000000E+01 2 10 1 1 1 0.17639723E-07 -0.71086835E-07 TsR5I2R 0.5800000000E+01 4 10 1 1 1 0.11259490E-07 -0.18774661E-07 TsR5I2R 0.5800000000E+01 6 10 1 1 1 0.20271789E-07 -0.10796628E-07 TsR5I2R 0.5800000000E+01 8 10 1 1 1 0.24997303E-07 -0.99219381E-08 TsR5I2R 0.5800000000E+01 0 0 -1 1 1 -0.14422279E+00 -0.45827468E+00 TsR5I2R 0.5800000000E+01 0 1 -1 1 1 0.14399857E+00 -0.19301336E+00 TsR5I2R 0.5800000000E+01 -2 2 -1 1 1 -0.17540301E+00 -0.31111216E+00 TsR5I2R 0.5800000000E+01 0 2 -1 1 1 -0.51598265E+00 0.17840742E+00 TsR5I2R 0.5800000000E+01 2 2 -1 1 1 -0.10884912E+01 0.74811931E+00 TsR5I2R 0.5800000000E+01 -2 3 -1 1 1 0.38636972E-01 -0.85743165E-01 TsR5I2R 0.5800000000E+01 0 3 -1 1 1 0.76966153E-01 -0.12753913E+00 TsR5I2R 0.5800000000E+01 2 3 -1 1 1 -0.33073817E+00 -0.27303363E-02 TsR5I2R 0.5800000000E+01 -4 4 -1 1 1 0.98333564E-02 -0.17440597E-02 TsR5I2R 0.5800000000E+01 -2 4 -1 1 1 0.19202891E-01 0.25087475E-01 TsR5I2R 0.5800000000E+01 0 4 -1 1 1 0.20190733E-01 -0.22249532E-02 TsR5I2R 0.5800000000E+01 2 4 -1 1 1 0.24473691E-01 -0.10032330E-01 TsR5I2R 0.5800000000E+01 4 4 -1 1 1 0.47315577E-01 0.10465352E-01 TsR5I2R 0.5800000000E+01 -4 5 -1 1 1 0.13153335E-02 0.31485010E-02 TsR5I2R 0.5800000000E+01 -2 5 -1 1 1 0.22326069E-02 0.21556478E-02 TsR5I2R 0.5800000000E+01 0 5 -1 1 1 0.12492402E-02 0.14835246E-02 TsR5I2R 0.5800000000E+01 2 5 -1 1 1 -0.25130987E-02 -0.10718329E-02 TsR5I2R 0.5800000000E+01 4 5 -1 1 1 -0.69044697E-02 -0.24416596E-02 TsR5I2R 0.5800000000E+01 -6 6 -1 1 1 0.56062337E-04 0.48336180E-04 TsR5I2R 0.5800000000E+01 -4 6 -1 1 1 -0.14850902E-03 0.17106228E-03 TsR5I2R 0.5800000000E+01 -2 6 -1 1 1 -0.11407128E-03 0.25839894E-03 TsR5I2R 0.5800000000E+01 0 6 -1 1 1 0.38484651E-03 0.13203898E-03 TsR5I2R 0.5800000000E+01 2 6 -1 1 1 0.32873701E-03 -0.11478411E-03 TsR5I2R 0.5800000000E+01 4 6 -1 1 1 -0.66437605E-03 -0.24558112E-03 TsR5I2R 0.5800000000E+01 6 6 -1 1 1 0.26233839E-03 0.16467904E-03 TsR5I2R 0.5800000000E+01 -6 7 -1 1 1 -0.13561159E-04 0.26664120E-05 TsR5I2R 0.5800000000E+01 -4 7 -1 1 1 -0.12455905E-04 -0.45567149E-04 TsR5I2R 0.5800000000E+01 -2 7 -1 1 1 -0.20336575E-04 0.60446709E-05 TsR5I2R 0.5800000000E+01 0 7 -1 1 1 -0.15211264E-04 0.53835373E-04 TsR5I2R 0.5800000000E+01 2 7 -1 1 1 0.34464534E-04 -0.29396569E-04 TsR5I2R 0.5800000000E+01 4 7 -1 1 1 0.19884881E-04 0.24636935E-05 TsR5I2R 0.5800000000E+01 6 7 -1 1 1 0.62218730E-04 0.77437058E-05 TsR5I2R 0.5800000000E+01 -8 8 -1 1 1 -0.78027704E-06 0.51918332E-07 TsR5I2R 0.5800000000E+01 -6 8 -1 1 1 -0.18781051E-05 -0.43261945E-05 TsR5I2R 0.5800000000E+01 -4 8 -1 1 1 -0.15728030E-05 -0.81438549E-07 TsR5I2R 0.5800000000E+01 -2 8 -1 1 1 -0.25729668E-06 -0.19695165E-05 TsR5I2R 0.5800000000E+01 0 8 -1 1 1 -0.11971259E-06 0.88277238E-06 TsR5I2R 0.5800000000E+01 2 8 -1 1 1 -0.19668444E-06 0.12263981E-05 TsR5I2R 0.5800000000E+01 4 8 -1 1 1 -0.23291187E-05 0.41146186E-06 TsR5I2R 0.5800000000E+01 6 8 -1 1 1 -0.40502796E-05 0.37207842E-05 TsR5I2R 0.5800000000E+01 8 8 -1 1 1 -0.14686237E-05 0.27166123E-06 TsR5I2R 0.5800000000E+01 -8 9 -1 1 1 -0.13802203E-06 -0.14457917E-06 TsR5I2R 0.5800000000E+01 -6 9 -1 1 1 0.88378044E-07 -0.16888078E-06 TsR5I2R 0.5800000000E+01 -4 9 -1 1 1 0.68919458E-07 -0.65802549E-06 TsR5I2R 0.5800000000E+01 -2 9 -1 1 1 -0.29714446E-06 0.38409871E-06 TsR5I2R 0.5800000000E+01 0 9 -1 1 1 -0.13651572E-06 0.48001967E-06 TsR5I2R 0.5800000000E+01 2 9 -1 1 1 0.43038915E-06 -0.63253060E-06 TsR5I2R 0.5800000000E+01 4 9 -1 1 1 0.29326567E-06 -0.75814984E-06 TsR5I2R 0.5800000000E+01 6 9 -1 1 1 -0.87222598E-06 0.17002095E-05 TsR5I2R 0.5800000000E+01 8 9 -1 1 1 0.21159628E-06 -0.30061170E-06 TsR5I2R 0.5800000000E+01 -8 10 -1 1 1 0.24997303E-07 -0.99219381E-08 TsR5I2R 0.5800000000E+01 -6 10 -1 1 1 0.20271789E-07 -0.10796628E-07 TsR5I2R 0.5800000000E+01 -4 10 -1 1 1 0.11259490E-07 -0.18774661E-07 TsR5I2R 0.5800000000E+01 -2 10 -1 1 1 0.17639723E-07 -0.71086835E-07 TsR5I2R 0.5800000000E+01 0 10 -1 1 1 -0.44575638E-07 0.68580728E-07 TsR5I2R 0.5800000000E+01 2 10 -1 1 1 -0.28991012E-07 0.79587487E-07 TsR5I2R 0.5800000000E+01 4 10 -1 1 1 0.67779568E-07 -0.11277188E-06 TsR5I2R 0.5800000000E+01 6 10 -1 1 1 0.10572077E-07 -0.17316141E-07 TsR5I2R 0.5800000000E+01 8 10 -1 1 1 0.99052504E-07 -0.17257250E-06 TsR5I2R 0.5800000000E+01 -1 1 0 1 1 0.14399857E+00 -0.19301336E+00 TsR5I2R 0.5800000000E+01 1 1 0 1 1 -0.14399857E+00 0.19301336E+00 TsR5I2R 0.5800000000E+01 -1 2 0 1 1 0.64565084E+00 -0.74898976E+00 TsR5I2R 0.5800000000E+01 1 2 0 1 1 0.64565084E+00 -0.74898976E+00 TsR5I2R 0.5800000000E+01 -3 3 0 1 1 -0.65636443E-01 -0.13913868E+00 TsR5I2R 0.5800000000E+01 -1 3 0 1 1 -0.21042149E+00 0.28643255E-01 TsR5I2R 0.5800000000E+01 1 3 0 1 1 0.21042149E+00 -0.28643255E-01 TsR5I2R 0.5800000000E+01 3 3 0 1 1 0.65636443E-01 0.13913868E+00 TsR5I2R 0.5800000000E+01 -3 4 0 1 1 -0.12856862E-01 0.20177215E-01 TsR5I2R 0.5800000000E+01 -1 4 0 1 1 -0.23474459E-01 -0.16855718E-01 TsR5I2R 0.5800000000E+01 1 4 0 1 1 -0.23474459E-01 -0.16855718E-01 TsR5I2R 0.5800000000E+01 3 4 0 1 1 -0.12856862E-01 0.20177215E-01 TsR5I2R 0.5800000000E+01 -5 5 0 1 1 -0.40480143E-04 0.16642664E-02 TsR5I2R 0.5800000000E+01 -3 5 0 1 1 -0.38578607E-02 -0.14350249E-03 TsR5I2R 0.5800000000E+01 -1 5 0 1 1 -0.15278851E-02 0.49760380E-03 TsR5I2R 0.5800000000E+01 1 5 0 1 1 0.15278851E-02 -0.49760380E-03 TsR5I2R 0.5800000000E+01 3 5 0 1 1 0.38578607E-02 0.14350249E-03 TsR5I2R 0.5800000000E+01 5 5 0 1 1 0.40480143E-04 -0.16642664E-02 TsR5I2R 0.5800000000E+01 -5 6 0 1 1 -0.53297926E-04 0.37567579E-03 TsR5I2R 0.5800000000E+01 -3 6 0 1 1 0.35826143E-03 0.15142282E-04 TsR5I2R 0.5800000000E+01 -1 6 0 1 1 -0.34811202E-03 -0.14776635E-03 TsR5I2R 0.5800000000E+01 1 6 0 1 1 -0.34811202E-03 -0.14776635E-03 TsR5I2R 0.5800000000E+01 3 6 0 1 1 0.35826143E-03 0.15142282E-04 TsR5I2R 0.5800000000E+01 5 6 0 1 1 -0.53297926E-04 0.37567579E-03 TsR5I2R 0.5800000000E+01 -7 7 0 1 1 0.71602855E-06 0.14645853E-04 TsR5I2R 0.5800000000E+01 -5 7 0 1 1 0.25766880E-04 -0.47658897E-04 TsR5I2R 0.5800000000E+01 -3 7 0 1 1 0.16000983E-04 0.39055437E-04 TsR5I2R 0.5800000000E+01 -1 7 0 1 1 0.24941538E-04 -0.11951722E-04 TsR5I2R 0.5800000000E+01 1 7 0 1 1 -0.24941538E-04 0.11951722E-04 TsR5I2R 0.5800000000E+01 3 7 0 1 1 -0.16000983E-04 -0.39055437E-04 TsR5I2R 0.5800000000E+01 5 7 0 1 1 -0.25766880E-04 0.47658897E-04 TsR5I2R 0.5800000000E+01 7 7 0 1 1 -0.71602855E-06 -0.14645853E-04 TsR5I2R 0.5800000000E+01 -7 8 0 1 1 0.73608357E-06 -0.32779899E-05 TsR5I2R 0.5800000000E+01 -5 8 0 1 1 0.13848179E-05 -0.28445710E-05 TsR5I2R 0.5800000000E+01 -3 8 0 1 1 0.63533258E-06 -0.34118959E-05 TsR5I2R 0.5800000000E+01 -1 8 0 1 1 -0.14400755E-06 0.26742572E-05 TsR5I2R 0.5800000000E+01 1 8 0 1 1 -0.14400755E-06 0.26742572E-05 TsR5I2R 0.5800000000E+01 3 8 0 1 1 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3 -1 1 3 0.88414345E-01 0.26492550E+00 TsR5I2R 0.5800000000E+01 -3 4 -1 1 3 0.37168249E-01 -0.83215838E-02 TsR5I2R 0.5800000000E+01 1 4 -1 1 3 -0.99586754E-03 -0.36924917E-01 TsR5I2R 0.5800000000E+01 -5 5 -1 1 3 0.86955347E-03 -0.32683160E-03 TsR5I2R 0.5800000000E+01 -1 5 -1 1 3 0.21374703E-02 0.25318116E-02 TsR5I2R 0.5800000000E+01 3 5 -1 1 3 0.86664151E-03 -0.52840735E-02 TsR5I2R 0.5800000000E+01 -3 6 -1 1 3 -0.54909806E-03 0.19972186E-03 TsR5I2R 0.5800000000E+01 1 6 -1 1 3 0.15185059E-03 0.45550782E-04 TsR5I2R 0.5800000000E+01 5 6 -1 1 3 0.42728103E-04 0.68028237E-03 TsR5I2R 0.5800000000E+01 -5 7 -1 1 3 -0.72271010E-04 0.43974884E-05 TsR5I2R 0.5800000000E+01 -1 7 -1 1 3 0.38128035E-06 0.25488409E-04 TsR5I2R 0.5800000000E+01 3 7 -1 1 3 -0.19119601E-04 -0.42652551E-04 TsR5I2R 0.5800000000E+01 7 7 -1 1 3 -0.52146726E-04 -0.24431050E-04 TsR5I2R 0.5800000000E+01 -7 8 -1 1 3 -0.39649236E-05 0.10340189E-07 TsR5I2R 0.5800000000E+01 -3 8 -1 1 3 -0.51947886E-05 -0.11030359E-05 TsR5I2R 0.5800000000E+01 1 8 -1 1 3 0.44195330E-05 0.17688248E-05 TsR5I2R 0.5800000000E+01 5 8 -1 1 3 -0.36083590E-05 -0.11926084E-05 TsR5I2R 0.5800000000E+01 -9 9 -1 1 3 -0.10373393E-06 -0.92066772E-08 TsR5I2R 0.5800000000E+01 -5 9 -1 1 3 -0.39154811E-06 -0.32682480E-06 TsR5I2R 0.5800000000E+01 -1 9 -1 1 3 -0.49124565E-07 0.15383461E-06 TsR5I2R 0.5800000000E+01 3 9 -1 1 3 -0.16866890E-06 -0.21302356E-06 TsR5I2R 0.5800000000E+01 7 9 -1 1 3 0.22082433E-05 0.79378380E-06 TsR5I2R 0.5800000000E+01 -7 10 -1 1 3 0.13479453E-07 -0.16279947E-07 TsR5I2R 0.5800000000E+01 -3 10 -1 1 3 -0.63581974E-07 -0.32961915E-07 TsR5I2R 0.5800000000E+01 1 10 -1 1 3 0.74218722E-07 0.37497523E-07 TsR5I2R 0.5800000000E+01 5 10 -1 1 3 -0.13782348E-06 -0.45088854E-07 TsR5I2R 0.5800000000E+01 9 10 -1 1 3 -0.17144743E-06 -0.78466620E-07 TsR5I2R 0.5800000000E+01 0 0 0 1 3 0.64809826E+00 -0.20396183E+00 TsR5I2R 0.5800000000E+01 0 2 0 1 3 0.50461239E+00 0.14594193E+01 TsR5I2R 0.5800000000E+01 -2 3 0 1 3 0.58698934E-01 0.26118767E+00 TsR5I2R 0.5800000000E+01 2 3 0 1 3 -0.58698934E-01 -0.26118767E+00 TsR5I2R 0.5800000000E+01 -4 4 0 1 3 0.79159138E-02 -0.44530256E-03 TsR5I2R 0.5800000000E+01 0 4 0 1 3 -0.13685605E-01 0.77385911E-01 TsR5I2R 0.5800000000E+01 4 4 0 1 3 0.79159138E-02 -0.44530256E-03 TsR5I2R 0.5800000000E+01 -2 5 0 1 3 0.45643470E-02 -0.67114412E-02 TsR5I2R 0.5800000000E+01 2 5 0 1 3 -0.45643470E-02 0.67114412E-02 TsR5I2R 0.5800000000E+01 -4 6 0 1 3 0.16393635E-03 -0.74107590E-03 TsR5I2R 0.5800000000E+01 0 6 0 1 3 0.22950401E-03 -0.77905231E-04 TsR5I2R 0.5800000000E+01 4 6 0 1 3 0.16393635E-03 -0.74107590E-03 TsR5I2R 0.5800000000E+01 -6 7 0 1 3 -0.39704228E-04 -0.24432883E-04 TsR5I2R 0.5800000000E+01 -2 7 0 1 3 0.14764330E-04 -0.65565799E-04 TsR5I2R 0.5800000000E+01 2 7 0 1 3 -0.14764330E-04 0.65565799E-04 TsR5I2R 0.5800000000E+01 6 7 0 1 3 0.39704228E-04 0.24432883E-04 TsR5I2R 0.5800000000E+01 -8 8 0 1 3 -0.10368039E-05 -0.42384248E-06 TsR5I2R 0.5800000000E+01 -4 8 0 1 3 -0.51410583E-06 0.31525607E-05 TsR5I2R 0.5800000000E+01 0 8 0 1 3 -0.11137932E-06 -0.59520157E-05 TsR5I2R 0.5800000000E+01 4 8 0 1 3 -0.51410583E-06 0.31525607E-05 TsR5I2R 0.5800000000E+01 8 8 0 1 3 -0.10368039E-05 -0.42384248E-06 TsR5I2R 0.5800000000E+01 -6 9 0 1 3 0.14199666E-05 0.89955322E-06 TsR5I2R 0.5800000000E+01 -2 9 0 1 3 -0.51419575E-06 -0.55845425E-07 TsR5I2R 0.5800000000E+01 2 9 0 1 3 0.51419575E-06 0.55845425E-07 TsR5I2R 0.5800000000E+01 6 9 0 1 3 -0.14199666E-05 -0.89955322E-06 TsR5I2R 0.5800000000E+01 -8 10 0 1 3 0.10368077E-06 0.59709568E-07 TsR5I2R 0.5800000000E+01 -4 10 0 1 3 0.11791008E-06 0.85781097E-07 TsR5I2R 0.5800000000E+01 0 10 0 1 3 -0.10765799E-06 -0.69977888E-07 TsR5I2R 0.5800000000E+01 4 10 0 1 3 0.11791008E-06 0.85781097E-07 TsR5I2R 0.5800000000E+01 8 10 0 1 3 0.10368077E-06 0.59709568E-07 TsR5I2R 0.5800000000E+01 -2 11 0 1 3 0.78682392E-08 0.69664700E-08 TsR5I2R 0.5800000000E+01 2 11 0 1 3 -0.78682392E-08 -0.69664700E-08 TsR5I2R 0.5800000000E+01 1 1 1 2 3 0.15082560E+00 0.13460560E+00 TsR5I2R 0.5800000000E+01 -1 2 1 2 3 -0.63197557E+00 -0.53994633E+00 TsR5I2R 0.5800000000E+01 -3 3 1 2 3 -0.52266326E-01 -0.16045009E+00 TsR5I2R 0.5800000000E+01 1 3 1 2 3 -0.11079676E+00 0.10798929E+00 TsR5I2R 0.5800000000E+01 -1 4 1 2 3 0.25375067E-03 -0.23753696E-01 TsR5I2R 0.5800000000E+01 3 4 1 2 3 0.22131816E-01 -0.49775681E-02 TsR5I2R 0.5800000000E+01 -3 5 1 2 3 -0.81441254E-03 0.32981425E-02 TsR5I2R 0.5800000000E+01 1 5 1 2 3 -0.11247174E-02 -0.16629439E-02 TsR5I2R 0.5800000000E+01 5 5 1 2 3 -0.35997024E-03 0.10420681E-03 TsR5I2R 0.5800000000E+01 -5 6 1 2 3 -0.32267847E-03 0.51635112E-03 TsR5I2R 0.5800000000E+01 -1 6 1 2 3 0.84461879E-04 0.28557823E-04 TsR5I2R 0.5800000000E+01 3 6 1 2 3 -0.40406497E-03 0.15133038E-03 TsR5I2R 0.5800000000E+01 -7 7 1 2 3 -0.39976148E-05 0.18907966E-04 TsR5I2R 0.5800000000E+01 -3 7 1 2 3 -0.19825489E-04 0.34709715E-04 TsR5I2R 0.5800000000E+01 1 7 1 2 3 0.21198399E-04 -0.19957695E-04 TsR5I2R 0.5800000000E+01 5 7 1 2 3 0.35150589E-04 -0.86462912E-06 TsR5I2R 0.5800000000E+01 -5 8 1 2 3 0.11522225E-05 -0.72897314E-06 TsR5I2R 0.5800000000E+01 -1 8 1 2 3 -0.80678673E-06 0.18496991E-05 TsR5I2R 0.5800000000E+01 3 8 1 2 3 -0.11521341E-05 -0.92858694E-06 TsR5I2R 0.5800000000E+01 7 8 1 2 3 -0.10462395E-05 0.44104526E-07 TsR5I2R 0.5800000000E+01 -7 9 1 2 3 -0.34909107E-06 -0.37236865E-06 TsR5I2R 0.5800000000E+01 -3 9 1 2 3 0.16198037E-06 0.10022684E-06 TsR5I2R 0.5800000000E+01 1 9 1 2 3 -0.30908012E-07 -0.41322328E-07 TsR5I2R 0.5800000000E+01 5 9 1 2 3 -0.38495161E-07 0.11061717E-06 TsR5I2R 0.5800000000E+01 9 9 1 2 3 0.15398777E-07 -0.17961609E-08 TsR5I2R 0.5800000000E+01 -9 10 1 2 3 -0.40631484E-07 -0.32037094E-07 TsR5I2R 0.5800000000E+01 -5 10 1 2 3 -0.34895927E-07 -0.24981161E-07 TsR5I2R 0.5800000000E+01 -1 10 1 2 3 0.23790958E-07 0.19342331E-07 TsR5I2R 0.5800000000E+01 3 10 1 2 3 -0.11778474E-07 -0.13288804E-07 TsR5I2R 0.5800000000E+01 -1 1 -1 2 3 -0.15082560E+00 -0.13460560E+00 TsR5I2R 0.5800000000E+01 1 2 -1 2 3 -0.63197557E+00 -0.53994633E+00 TsR5I2R 0.5800000000E+01 -1 3 -1 2 3 0.11079676E+00 -0.10798929E+00 TsR5I2R 0.5800000000E+01 3 3 -1 2 3 0.52266326E-01 0.16045009E+00 TsR5I2R 0.5800000000E+01 -3 4 -1 2 3 0.22131816E-01 -0.49775681E-02 TsR5I2R 0.5800000000E+01 1 4 -1 2 3 0.25375067E-03 -0.23753696E-01 TsR5I2R 0.5800000000E+01 -5 5 -1 2 3 0.35997024E-03 -0.10420681E-03 TsR5I2R 0.5800000000E+01 -1 5 -1 2 3 0.11247174E-02 0.16629439E-02 TsR5I2R 0.5800000000E+01 3 5 -1 2 3 0.81441254E-03 -0.32981425E-02 TsR5I2R 0.5800000000E+01 -3 6 -1 2 3 -0.40406497E-03 0.15133038E-03 TsR5I2R 0.5800000000E+01 1 6 -1 2 3 0.84461879E-04 0.28557823E-04 TsR5I2R 0.5800000000E+01 5 6 -1 2 3 -0.32267847E-03 0.51635112E-03 TsR5I2R 0.5800000000E+01 -5 7 -1 2 3 -0.35150589E-04 0.86462912E-06 TsR5I2R 0.5800000000E+01 -1 7 -1 2 3 -0.21198399E-04 0.19957695E-04 TsR5I2R 0.5800000000E+01 3 7 -1 2 3 0.19825489E-04 -0.34709715E-04 TsR5I2R 0.5800000000E+01 7 7 -1 2 3 0.39976148E-05 -0.18907966E-04 TsR5I2R 0.5800000000E+01 -7 8 -1 2 3 -0.10462395E-05 0.44104526E-07 TsR5I2R 0.5800000000E+01 -3 8 -1 2 3 -0.11521341E-05 -0.92858694E-06 TsR5I2R 0.5800000000E+01 1 8 -1 2 3 -0.80678673E-06 0.18496991E-05 TsR5I2R 0.5800000000E+01 5 8 -1 2 3 0.11522225E-05 -0.72897314E-06 TsR5I2R 0.5800000000E+01 -9 9 -1 2 3 -0.15398777E-07 0.17961609E-08 TsR5I2R 0.5800000000E+01 -5 9 -1 2 3 0.38495161E-07 -0.11061717E-06 TsR5I2R 0.5800000000E+01 -1 9 -1 2 3 0.30908012E-07 0.41322328E-07 TsR5I2R 0.5800000000E+01 3 9 -1 2 3 -0.16198037E-06 -0.10022684E-06 TsR5I2R 0.5800000000E+01 7 9 -1 2 3 0.34909107E-06 0.37236865E-06 TsR5I2R 0.5800000000E+01 -3 10 -1 2 3 -0.11778474E-07 -0.13288804E-07 TsR5I2R 0.5800000000E+01 1 10 -1 2 3 0.23790958E-07 0.19342331E-07 TsR5I2R 0.5800000000E+01 5 10 -1 2 3 -0.34895927E-07 -0.24981161E-07 TsR5I2R 0.5800000000E+01 9 10 -1 2 3 -0.40631484E-07 -0.32037094E-07 TsR5I2R 0.5800000000E+01 0 0 0 2 3 0.44358965E+00 -0.13608295E+00 TsR5I2R 0.5800000000E+01 0 2 0 2 3 0.32565708E+00 0.94194489E+00 TsR5I2R 0.5800000000E+01 -2 3 0 2 3 0.41996334E-01 0.16774695E+00 TsR5I2R 0.5800000000E+01 2 3 0 2 3 -0.41996334E-01 -0.16774695E+00 TsR5I2R 0.5800000000E+01 -4 4 0 2 3 0.46111237E-02 0.65946093E-03 TsR5I2R 0.5800000000E+01 0 4 0 2 3 -0.74631721E-02 0.49239686E-01 TsR5I2R 0.5800000000E+01 4 4 0 2 3 0.46111237E-02 0.65946093E-03 TsR5I2R 0.5800000000E+01 -2 5 0 2 3 0.28332474E-02 -0.42596685E-02 TsR5I2R 0.5800000000E+01 2 5 0 2 3 -0.28332474E-02 0.42596685E-02 TsR5I2R 0.5800000000E+01 -4 6 0 2 3 0.31496337E-03 -0.53874034E-03 TsR5I2R 0.5800000000E+01 0 6 0 2 3 0.13835973E-03 -0.42366266E-04 TsR5I2R 0.5800000000E+01 4 6 0 2 3 0.31496337E-03 -0.53874034E-03 TsR5I2R 0.5800000000E+01 -6 7 0 2 3 -0.24358582E-05 -0.17800698E-04 TsR5I2R 0.5800000000E+01 -2 7 0 2 3 0.37403149E-04 -0.43850227E-04 TsR5I2R 0.5800000000E+01 2 7 0 2 3 -0.37403149E-04 0.43850227E-04 TsR5I2R 0.5800000000E+01 6 7 0 2 3 0.24358582E-05 0.17800698E-04 TsR5I2R 0.5800000000E+01 -8 8 0 2 3 -0.30469808E-06 -0.31365048E-06 TsR5I2R 0.5800000000E+01 -4 8 0 2 3 -0.23192932E-05 0.16955894E-05 TsR5I2R 0.5800000000E+01 0 8 0 2 3 0.33895415E-05 -0.32635348E-05 TsR5I2R 0.5800000000E+01 4 8 0 2 3 -0.23192932E-05 0.16955894E-05 TsR5I2R 0.5800000000E+01 8 8 0 2 3 -0.30469808E-06 -0.31365048E-06 TsR5I2R 0.5800000000E+01 -6 9 0 2 3 0.10504601E-06 0.36574845E-06 TsR5I2R 0.5800000000E+01 -2 9 0 2 3 -0.25767654E-06 -0.20785507E-07 TsR5I2R 0.5800000000E+01 2 9 0 2 3 0.25767654E-06 0.20785507E-07 TsR5I2R 0.5800000000E+01 6 9 0 2 3 -0.10504601E-06 -0.36574845E-06 TsR5I2R 0.5800000000E+01 -8 10 0 2 3 0.16935808E-07 0.20257568E-07 TsR5I2R 0.5800000000E+01 -4 10 0 2 3 0.23313802E-07 0.32569338E-07 TsR5I2R 0.5800000000E+01 0 10 0 2 3 -0.31825587E-07 -0.28382968E-07 TsR5I2R 0.5800000000E+01 4 10 0 2 3 0.23313802E-07 0.32569338E-07 TsR5I2R 0.5800000000E+01 8 10 0 2 3 0.16935808E-07 0.20257568E-07 ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- LMAxIdy 11 nrdimTarg 3 TsR5I2R 0.1580000000E+02 0 0 1 1 1 -0.85232276E-01 -0.15549005E+00 TsR5I2R 0.1580000000E+02 0 1 1 1 1 0.20555630E-01 0.10887737E+00 TsR5I2R 0.1580000000E+02 -2 2 1 1 1 -0.17881063E+00 0.55606637E+00 TsR5I2R 0.1580000000E+02 0 2 1 1 1 -0.14379116E+00 0.25502789E+00 TsR5I2R 0.1580000000E+02 2 2 1 1 1 -0.17340433E+00 0.68621837E-01 TsR5I2R 0.1580000000E+02 -2 3 1 1 1 0.10660212E+00 -0.18415448E+00 TsR5I2R 0.1580000000E+02 0 3 1 1 1 0.36843636E-01 0.63613467E-01 TsR5I2R 0.1580000000E+02 2 3 1 1 1 0.11402340E+00 0.32572552E-01 TsR5I2R 0.1580000000E+02 -4 4 1 1 1 0.34689424E-01 -0.38212082E-01 TsR5I2R 0.1580000000E+02 -2 4 1 1 1 -0.44502265E-02 -0.22380378E-01 TsR5I2R 0.1580000000E+02 0 4 1 1 1 -0.35882219E-02 -0.19239877E-01 TsR5I2R 0.1580000000E+02 2 4 1 1 1 0.40433425E-01 -0.63705152E-02 TsR5I2R 0.1580000000E+02 4 4 1 1 1 -0.11777428E-01 -0.65176015E-02 TsR5I2R 0.1580000000E+02 -4 5 1 1 1 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0.57907259E-05 TsR5I2R 0.1580000000E+02 -6 9 0 2 3 0.37608066E-05 0.29273233E-05 TsR5I2R 0.1580000000E+02 -2 9 0 2 3 -0.35996716E-05 0.83272838E-05 TsR5I2R 0.1580000000E+02 2 9 0 2 3 0.35996716E-05 -0.83272838E-05 TsR5I2R 0.1580000000E+02 6 9 0 2 3 -0.37608066E-05 -0.29273233E-05 TsR5I2R 0.1580000000E+02 -8 10 0 2 3 0.50293928E-06 -0.26278771E-06 TsR5I2R 0.1580000000E+02 -4 10 0 2 3 0.84366862E-06 -0.39977632E-06 TsR5I2R 0.1580000000E+02 0 10 0 2 3 -0.10578216E-05 0.10831806E-05 TsR5I2R 0.1580000000E+02 4 10 0 2 3 0.84366862E-06 -0.39977632E-06 TsR5I2R 0.1580000000E+02 8 10 0 2 3 0.50293928E-06 -0.26278771E-06 TsR5I2R 0.1580000000E+02 -10 11 0 2 3 0.21468201E-07 -0.16380255E-07 TsR5I2R 0.1580000000E+02 -6 11 0 2 3 0.27512069E-07 -0.69829834E-07 TsR5I2R 0.1580000000E+02 -2 11 0 2 3 0.12808942E-06 -0.73902029E-07 TsR5I2R 0.1580000000E+02 2 11 0 2 3 -0.12808942E-06 0.73902029E-07 TsR5I2R 0.1580000000E+02 6 11 0 2 3 -0.27512069E-07 0.69829834E-07 TsR5I2R 0.1580000000E+02 10 11 0 2 3 -0.21468201E-07 0.16380255E-07 ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- LMAxIdy 11 nrdimTarg 3 TsR5I2R 0.2580000000E+02 0 0 1 1 1 -0.19019680E-01 -0.73711931E-01 TsR5I2R 0.2580000000E+02 0 1 1 1 1 0.40454433E-01 0.59650889E-01 TsR5I2R 0.2580000000E+02 -2 2 1 1 1 -0.54739746E-01 0.30753828E+00 TsR5I2R 0.2580000000E+02 0 2 1 1 1 -0.46419253E-01 0.16010166E+00 TsR5I2R 0.2580000000E+02 2 2 1 1 1 -0.58963738E-01 0.84629091E-01 TsR5I2R 0.2580000000E+02 -2 3 1 1 1 0.34253688E-01 -0.11157376E+00 TsR5I2R 0.2580000000E+02 0 3 1 1 1 0.25486790E-01 0.16726604E-01 TsR5I2R 0.2580000000E+02 2 3 1 1 1 0.80898476E-01 -0.44834535E-01 TsR5I2R 0.2580000000E+02 -4 4 1 1 1 0.20991859E-01 -0.35567077E-01 TsR5I2R 0.2580000000E+02 -2 4 1 1 1 -0.81702516E-02 -0.71892216E-02 TsR5I2R 0.2580000000E+02 0 4 1 1 1 -0.70080647E-02 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0.57625763E-03 TsR5I2R 0.2580000000E+02 -4 7 1 1 1 -0.18618664E-03 0.77069074E-04 TsR5I2R 0.2580000000E+02 -2 7 1 1 1 -0.20247006E-03 0.19774184E-03 TsR5I2R 0.2580000000E+02 0 7 1 1 1 -0.17540772E-04 -0.37115561E-04 TsR5I2R 0.2580000000E+02 2 7 1 1 1 -0.77714940E-04 -0.21001515E-05 TsR5I2R 0.2580000000E+02 4 7 1 1 1 0.74043850E-03 -0.19407289E-03 TsR5I2R 0.2580000000E+02 6 7 1 1 1 -0.11469886E-03 0.17972848E-03 TsR5I2R 0.2580000000E+02 -8 8 1 1 1 -0.60997662E-04 0.31495436E-04 TsR5I2R 0.2580000000E+02 -6 8 1 1 1 -0.21514725E-03 0.52065308E-04 TsR5I2R 0.2580000000E+02 -4 8 1 1 1 -0.85210827E-04 0.35950484E-04 TsR5I2R 0.2580000000E+02 -2 8 1 1 1 0.81268381E-04 -0.14583970E-04 TsR5I2R 0.2580000000E+02 0 8 1 1 1 0.53159077E-04 -0.74283355E-05 TsR5I2R 0.2580000000E+02 2 8 1 1 1 -0.11503054E-03 0.19809586E-04 TsR5I2R 0.2580000000E+02 4 8 1 1 1 -0.94815124E-04 0.91292779E-05 TsR5I2R 0.2580000000E+02 6 8 1 1 1 -0.12794114E-03 0.26634305E-04 TsR5I2R 0.2580000000E+02 8 8 1 1 1 -0.53733446E-05 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0.53983692E-05 0.13594207E-05 TsR5I2R 0.2580000000E+02 2 10 1 1 1 -0.54936684E-05 -0.56297848E-06 TsR5I2R 0.2580000000E+02 4 10 1 1 1 -0.41899938E-05 -0.25896828E-06 TsR5I2R 0.2580000000E+02 6 10 1 1 1 0.62274743E-06 -0.77355544E-06 TsR5I2R 0.2580000000E+02 8 10 1 1 1 -0.25880355E-05 0.12658766E-07 TsR5I2R 0.2580000000E+02 10 10 1 1 1 -0.55056586E-06 0.12038563E-06 TsR5I2R 0.2580000000E+02 -10 11 1 1 1 -0.18559892E-05 -0.44806023E-06 TsR5I2R 0.2580000000E+02 -8 11 1 1 1 -0.73119407E-06 -0.23951326E-06 TsR5I2R 0.2580000000E+02 -6 11 1 1 1 -0.10235809E-05 -0.26995326E-06 TsR5I2R 0.2580000000E+02 -4 11 1 1 1 -0.77663020E-06 -0.85354028E-07 TsR5I2R 0.2580000000E+02 -2 11 1 1 1 -0.95997395E-06 -0.20182599E-06 TsR5I2R 0.2580000000E+02 0 11 1 1 1 0.85435518E-06 0.11344031E-06 TsR5I2R 0.2580000000E+02 2 11 1 1 1 0.62013107E-06 0.59548758E-07 TsR5I2R 0.2580000000E+02 4 11 1 1 1 -0.63617576E-07 0.70120864E-07 TsR5I2R 0.2580000000E+02 6 11 1 1 1 0.10355498E-06 0.16279971E-06 TsR5I2R 0.2580000000E+02 8 11 1 1 1 -0.54281325E-06 0.15615999E-06 TsR5I2R 0.2580000000E+02 10 11 1 1 1 0.82029778E-07 0.49302959E-07 TsR5I2R 0.2580000000E+02 0 0 -1 1 1 -0.19019680E-01 -0.73711931E-01 TsR5I2R 0.2580000000E+02 0 1 -1 1 1 -0.40454433E-01 -0.59650889E-01 TsR5I2R 0.2580000000E+02 -2 2 -1 1 1 -0.58963738E-01 0.84629091E-01 TsR5I2R 0.2580000000E+02 0 2 -1 1 1 -0.46419253E-01 0.16010166E+00 TsR5I2R 0.2580000000E+02 2 2 -1 1 1 -0.54739746E-01 0.30753828E+00 TsR5I2R 0.2580000000E+02 -2 3 -1 1 1 -0.80898476E-01 0.44834535E-01 TsR5I2R 0.2580000000E+02 0 3 -1 1 1 -0.25486790E-01 -0.16726604E-01 TsR5I2R 0.2580000000E+02 2 3 -1 1 1 -0.34253688E-01 0.11157376E+00 TsR5I2R 0.2580000000E+02 -4 4 -1 1 1 -0.11407746E-01 0.65519518E-02 TsR5I2R 0.2580000000E+02 -2 4 -1 1 1 0.31929564E-01 -0.22783056E-01 TsR5I2R 0.2580000000E+02 0 4 -1 1 1 -0.70080647E-02 -0.53196633E-02 TsR5I2R 0.2580000000E+02 2 4 -1 1 1 -0.81702516E-02 -0.71892216E-02 TsR5I2R 0.2580000000E+02 4 4 -1 1 1 0.20991859E-01 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0.2580000000E+02 9 10 -1 2 3 -0.25730778E-05 -0.44133145E-06 TsR5I2R 0.2580000000E+02 -9 11 -1 2 3 -0.58261693E-07 -0.17033147E-06 TsR5I2R 0.2580000000E+02 -5 11 -1 2 3 -0.12115973E-06 0.13957198E-06 TsR5I2R 0.2580000000E+02 -1 11 -1 2 3 -0.20499362E-06 0.37105168E-06 TsR5I2R 0.2580000000E+02 3 11 -1 2 3 0.34730196E-06 -0.47511024E-06 TsR5I2R 0.2580000000E+02 7 11 -1 2 3 0.59188062E-07 -0.87613491E-06 TsR5I2R 0.2580000000E+02 11 11 -1 2 3 0.14408894E-06 -0.13250090E-06 TsR5I2R 0.2580000000E+02 0 0 0 2 3 0.14876559E+00 -0.34280403E-01 TsR5I2R 0.2580000000E+02 0 2 0 2 3 0.56979089E+00 0.16535406E+00 TsR5I2R 0.2580000000E+02 -2 3 0 2 3 0.60849959E-01 -0.46259705E-01 TsR5I2R 0.2580000000E+02 2 3 0 2 3 -0.60849959E-01 0.46259705E-01 TsR5I2R 0.2580000000E+02 -4 4 0 2 3 -0.85360614E-02 -0.19307558E-01 TsR5I2R 0.2580000000E+02 0 4 0 2 3 0.50413692E-01 0.16785286E-01 TsR5I2R 0.2580000000E+02 4 4 0 2 3 -0.85360614E-02 -0.19307558E-01 TsR5I2R 0.2580000000E+02 -2 5 0 2 3 -0.13121685E-01 -0.22139962E-01 TsR5I2R 0.2580000000E+02 2 5 0 2 3 0.13121685E-01 0.22139962E-01 TsR5I2R 0.2580000000E+02 -4 6 0 2 3 -0.24734697E-02 -0.38859451E-02 TsR5I2R 0.2580000000E+02 0 6 0 2 3 -0.86609171E-03 -0.41353243E-02 TsR5I2R 0.2580000000E+02 4 6 0 2 3 -0.24734697E-02 -0.38859451E-02 TsR5I2R 0.2580000000E+02 -6 7 0 2 3 -0.81311945E-04 0.15749225E-04 TsR5I2R 0.2580000000E+02 -2 7 0 2 3 -0.43837965E-03 -0.92860958E-03 TsR5I2R 0.2580000000E+02 2 7 0 2 3 0.43837965E-03 0.92860958E-03 TsR5I2R 0.2580000000E+02 6 7 0 2 3 0.81311945E-04 -0.15749225E-04 TsR5I2R 0.2580000000E+02 -8 8 0 2 3 -0.33820610E-06 0.21764314E-04 TsR5I2R 0.2580000000E+02 -4 8 0 2 3 0.51647278E-04 0.24631804E-03 TsR5I2R 0.2580000000E+02 0 8 0 2 3 -0.74591744E-04 -0.28570500E-03 TsR5I2R 0.2580000000E+02 4 8 0 2 3 0.51647278E-04 0.24631804E-03 TsR5I2R 0.2580000000E+02 8 8 0 2 3 -0.33820610E-06 0.21764314E-04 TsR5I2R 0.2580000000E+02 -6 9 0 2 3 0.10894912E-04 0.25961927E-04 TsR5I2R 0.2580000000E+02 -2 9 0 2 3 0.28570236E-05 0.42971335E-04 TsR5I2R 0.2580000000E+02 2 9 0 2 3 -0.28570236E-05 -0.42971335E-04 TsR5I2R 0.2580000000E+02 6 9 0 2 3 -0.10894912E-04 -0.25961927E-04 TsR5I2R 0.2580000000E+02 -8 10 0 2 3 0.84784628E-06 -0.19980178E-06 TsR5I2R 0.2580000000E+02 -4 10 0 2 3 0.18421504E-05 -0.13528919E-05 TsR5I2R 0.2580000000E+02 0 10 0 2 3 -0.14433022E-05 0.65198021E-05 TsR5I2R 0.2580000000E+02 4 10 0 2 3 0.18421504E-05 -0.13528919E-05 TsR5I2R 0.2580000000E+02 8 10 0 2 3 0.84784628E-06 -0.19980178E-06 TsR5I2R 0.2580000000E+02 -10 11 0 2 3 0.40180567E-07 -0.76553983E-07 TsR5I2R 0.2580000000E+02 -6 11 0 2 3 -0.55971149E-07 -0.63815509E-06 TsR5I2R 0.2580000000E+02 -2 11 0 2 3 0.39000812E-06 -0.51513363E-06 TsR5I2R 0.2580000000E+02 2 11 0 2 3 -0.39000812E-06 0.51513363E-06 TsR5I2R 0.2580000000E+02 6 11 0 2 3 0.55971149E-07 0.63815509E-06 TsR5I2R 0.2580000000E+02 10 11 0 2 3 -0.40180567E-07 0.76553983E-07 Time Now = 814.2187 Delta time = 0.0237 Finalize