Execution on n0158.lr6 ---------------------------------------------------------------------- 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 2022-01-14 17:35:10.393 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test35 # # Electron scattering from CN- # LMax 60 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV FegeEng 5.0 # Energy correction (in eV) used in the fege potential LMaxK 8 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test35.molden2012' 'molden' OrbOcc 2 2 2 2 4 2 TargSym 'S' TargSpinDeg 1 ScatContSym 'S' # Scattering symmetry ScatSym 'S' SpinDeg 2 GetBlms ExpOrb GenFormScat GrnType 1 GetPot ScatN 1.5 0.5 12 TotalCrossSection + End of input reached + Data Record LMax - 60 + Data Record EMax - 50.0 + Data Record FegeEng - 5.0 + Data Record LMaxK - 8 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test35.molden2012' 'molden' ---------------------------------------------------------------------- MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program ---------------------------------------------------------------------- Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Conversion using molden Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772090000000 Convert from Angstroms to Bohr radii Found 110 basis functions Selecting orbitals Number of orbitals selected is 7 Selecting 1 1 SymOrb = 1.1 Ene = -15.2856 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 2.1 Ene = -10.9681 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 3.1 Ene = -0.9274 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 4.1 Ene = -0.3407 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 1.2 Ene = -0.1941 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 1.3 Ene = -0.1941 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 5.1 Ene = -0.1927 Spin =Alpha Occup = 2.000000 Atoms found 2 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 -0.6308417370 Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5409582630 Maximum distance from expansion center is 0.6308417370 + Data Record OrbOcc - 2 2 2 2 4 2 + Data Record TargSym - 'S' + Data Record TargSpinDeg - 1 + Data Record ScatContSym - 'S' + Data Record ScatSym - 'S' + Data Record SpinDeg - 2 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- ############################################################################# Expansion center is not at the center of charge For high symmetry systems, a better expansion point may be 0.0000000000 0.0000000000 0.0001274938 ############################################################################# Found point group CAv Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup C2v Time Now = 0.1281 Delta time = 0.1281 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 6 0.63084 7 0.54096 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 11 Determining angular grid in GetAxMax LMax = 60 LMaxA = 11 LMaxAb = 120 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 4 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is CAv LMax 60 The dimension of each irreducable representation is S ( 1) A2 ( 1) B1 ( 1) B2 ( 1) P ( 2) D ( 2) F ( 2) G ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 11 16 6 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group S 1 1 63 1 1 1 A2 1 2 2 -1 -1 1 B1 1 3 7 1 -1 -1 B2 1 4 7 -1 1 -1 P 1 5 64 -1 1 -1 P 2 6 64 1 -1 -1 D 1 7 63 -1 -1 1 D 2 8 63 1 1 1 F 1 9 62 -1 1 -1 F 2 10 62 1 -1 -1 G 1 11 14 -1 -1 1 G 2 12 14 1 1 1 Time Now = 35.9368 Delta time = 35.8087 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA S 1 0( 1) 1( 2) 2( 3) 3( 4) 4( 5) 5( 6) 6( 7) 7( 8) 8( 9) 9( 10) 10( 12) 11( 14) A2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 1) 11( 2) B1 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 2) 7( 3) 8( 4) 9( 5) 10( 6) 11( 7) B2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 2) 7( 3) 8( 4) 9( 5) 10( 6) 11( 7) P 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 5) 6( 6) 7( 7) 8( 8) 9( 10) 10( 12) 11( 15) P 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 5) 6( 6) 7( 7) 8( 8) 9( 10) 10( 12) 11( 15) D 1 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 4) 6( 5) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) D 2 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 4) 6( 5) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) F 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) F 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 2) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 2) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2v LMax 120 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) B1 ( 1) B2 ( 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 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 3 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 4 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 irep = 1 sym =A1 1 eigs = 1 1 1 1 irep = 2 sym =A2 1 eigs = 1 -1 -1 1 irep = 3 sym =B1 1 eigs = 1 -1 1 -1 irep = 4 sym =B2 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 A1 1 1 729 1 1 1 A2 1 2 608 -1 -1 1 B1 1 3 621 -1 1 -1 B2 1 4 621 1 -1 -1 Time Now = 35.9589 Delta time = 0.0221 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 11.7365517503 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 11.73655 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) = 11.73655 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.54096 Angs Alpha Max = 0.14700E+05 3 Center at = 0.63084 Angs Alpha Max = 0.10800E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.18788E-02 0.01503 2 8 16 0.26454E-02 0.03619 3 8 24 0.42579E-02 0.07026 4 8 32 0.57059E-02 0.11590 5 8 40 0.66516E-02 0.16912 6 8 48 0.67622E-02 0.22321 7 8 56 0.62232E-02 0.27300 8 8 64 0.55328E-02 0.31726 9 8 72 0.48014E-02 0.35567 10 8 80 0.40942E-02 0.38843 11 8 88 0.34459E-02 0.41599 12 8 96 0.28717E-02 0.43897 13 8 104 0.23750E-02 0.45797 14 8 112 0.22623E-02 0.47607 15 8 120 0.23281E-02 0.49469 16 8 128 0.21119E-02 0.51159 17 8 136 0.13378E-02 0.52229 18 8 144 0.85033E-03 0.52909 19 8 152 0.57067E-03 0.53366 20 8 160 0.46572E-03 0.53738 21 8 168 0.43647E-03 0.54087 22 8 176 0.10568E-04 0.54096 23 8 184 0.43646E-03 0.54445 24 8 192 0.46530E-03 0.54817 25 8 200 0.57358E-03 0.55276 26 8 208 0.87025E-03 0.55972 27 8 216 0.13836E-02 0.57079 28 8 224 0.21997E-02 0.58839 29 8 232 0.19335E-02 0.60386 30 8 240 0.12290E-02 0.61369 31 8 248 0.78484E-03 0.61997 32 8 256 0.58684E-03 0.62466 33 8 264 0.51717E-03 0.62880 34 8 272 0.25519E-03 0.63084 35 8 280 0.50920E-03 0.63492 36 8 288 0.54286E-03 0.63926 37 8 296 0.66917E-03 0.64461 38 8 304 0.10153E-02 0.65273 39 8 312 0.16142E-02 0.66565 40 8 320 0.25663E-02 0.68618 41 8 328 0.33556E-02 0.71302 42 8 336 0.34869E-02 0.74092 43 8 344 0.36952E-02 0.77048 44 8 352 0.48004E-02 0.80888 45 8 360 0.63031E-02 0.85931 46 8 368 0.83870E-02 0.92640 47 8 376 0.11346E-01 1.01717 48 8 384 0.15668E-01 1.14252 49 8 392 0.22199E-01 1.32011 50 8 400 0.32469E-01 1.57986 51 8 408 0.45707E-01 1.94551 52 8 416 0.50912E-01 2.35281 53 8 424 0.55250E-01 2.79480 54 8 432 0.58854E-01 3.26563 55 8 440 0.61854E-01 3.76046 56 8 448 0.64364E-01 4.27538 57 8 456 0.66480E-01 4.80722 58 8 464 0.68275E-01 5.35342 59 8 472 0.69811E-01 5.91190 60 8 480 0.71135E-01 6.48098 61 8 488 0.72285E-01 7.05926 62 8 496 0.73290E-01 7.64558 63 8 504 0.74175E-01 8.23898 64 8 512 0.74959E-01 8.83865 65 8 520 0.75657E-01 9.44390 66 8 528 0.76281E-01 10.05415 67 8 536 0.76844E-01 10.66890 68 8 544 0.77352E-01 11.28772 69 8 552 0.56104E-01 11.73655 Time Now = 35.9843 Delta time = 0.0254 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 60 Maximum scattering m (mmaxs) = 60 Maximum numerical integration l (lmaxi) = 120 Maximum numerical integration m (mmaxi) = 120 Maximum l to include in the asymptotic region (lmasym) = 11 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 = 11 Actual value of lmasym found = 11 Number of regions of the same l expansion (NAngReg) = 18 Angular regions 1 L = 2 from ( 1) 0.00188 to ( 7) 0.01315 2 L = 4 from ( 8) 0.01503 to ( 15) 0.03355 3 L = 5 from ( 16) 0.03619 to ( 23) 0.06600 4 L = 7 from ( 24) 0.07026 to ( 31) 0.11020 5 L = 9 from ( 32) 0.11590 to ( 39) 0.16246 6 L = 11 from ( 40) 0.16912 to ( 55) 0.26678 7 L = 19 from ( 56) 0.27300 to ( 71) 0.35087 8 L = 27 from ( 72) 0.35567 to ( 79) 0.38433 9 L = 35 from ( 80) 0.38843 to ( 95) 0.43610 10 L = 43 from ( 96) 0.43897 to ( 103) 0.45559 11 L = 51 from ( 104) 0.45797 to ( 111) 0.47380 12 L = 60 from ( 112) 0.47607 to ( 328) 0.71302 13 L = 59 from ( 329) 0.71651 to ( 336) 0.74092 14 L = 43 from ( 337) 0.74461 to ( 352) 0.80888 15 L = 35 from ( 353) 0.81519 to ( 360) 0.85931 16 L = 27 from ( 361) 0.86769 to ( 376) 1.01717 17 L = 19 from ( 377) 1.03284 to ( 392) 1.32011 18 L = 11 from ( 393) 1.35258 to ( 552) 11.73655 There are 3 angular regions for computing spherical harmonics 1 lval = 11 2 lval = 28 3 lval = 60 Maximum number of processors is 68 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 96 Proc id = 1 Last grid point = 120 Proc id = 2 Last grid point = 136 Proc id = 3 Last grid point = 144 Proc id = 4 Last grid point = 160 Proc id = 5 Last grid point = 176 Proc id = 6 Last grid point = 192 Proc id = 7 Last grid point = 200 Proc id = 8 Last grid point = 216 Proc id = 9 Last grid point = 232 Proc id = 10 Last grid point = 248 Proc id = 11 Last grid point = 256 Proc id = 12 Last grid point = 272 Proc id = 13 Last grid point = 288 Proc id = 14 Last grid point = 304 Proc id = 15 Last grid point = 320 Proc id = 16 Last grid point = 328 Proc id = 17 Last grid point = 352 Proc id = 18 Last grid point = 384 Proc id = 19 Last grid point = 552 Time Now = 36.0402 Delta time = 0.0559 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -15.285600 S 1 at max irg = 184 r = 0.54445 2 Orig 2 Eng = -10.968100 S 1 at max irg = 280 r = 0.63492 3 Orig 3 Eng = -0.927400 S 1 at max irg = 184 r = 0.54445 4 Orig 4 Eng = -0.340700 S 1 at max irg = 376 r = 1.01717 5 Orig 5 Eng = -0.194100 P 1 at max irg = 336 r = 0.74092 6 Orig 6 Eng = -0.194100 P 2 at max irg = 336 r = 0.74092 7 Orig 7 Eng = -0.192700 S 1 at max irg = 384 r = 1.14252 Rotation coefficients for orbital 1 grp = 1 S 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 S 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 S 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 S 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 P 1 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 6 grp = 5 P 2 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 7 grp = 6 S 1 1 1.0000000000 Number of orbital groups and degeneracis are 6 1 1 1 1 2 1 Number of orbital groups and number of electrons when fully occupied 6 2 2 2 2 4 2 Time Now = 39.3729 Delta time = 3.3327 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 6 Orbital 1 of S 1 symmetry normalization integral = 0.99997927 Orbital 2 of S 1 symmetry normalization integral = 0.99997972 Orbital 3 of S 1 symmetry normalization integral = 0.99999899 Orbital 4 of S 1 symmetry normalization integral = 0.99999938 Orbital 5 of P 1 symmetry normalization integral = 1.00000000 Orbital 6 of S 1 symmetry normalization integral = 0.99999987 Time Now = 44.0716 Delta time = 4.6987 End ExpOrb + Command GenFormScat + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 6 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - S 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - S 1 Set 3 has degeneracy 1 Orbital 1 is num 3 type = 1 name - S 1 Set 4 has degeneracy 1 Orbital 1 is num 4 type = 1 name - S 1 Set 5 has degeneracy 2 Orbital 1 is num 5 type = 5 name - P 1 Orbital 2 is num 6 type = 6 name - P 2 Set 6 has degeneracy 1 Orbital 1 is num 7 type = 1 name - S 1 Orbital occupations by degenerate group 1 S occ = 2 2 S occ = 2 3 S occ = 2 4 S occ = 2 5 P occ = 4 6 S occ = 2 The dimension of each irreducable representation is S ( 1) A2 ( 1) B1 ( 1) B2 ( 1) P ( 2) D ( 2) F ( 2) G ( 2) Symmetry of the continuum orbital is S Symmetry of the total state is S Spin degeneracy of the total state is = 2 Symmetry of the target state is S Spin degeneracy of the target state is = 1 Closed shell target Open shell symmetry types 1 S iele = 1 Use only configuration of type S Each irreducable representation is present the number of times indicated S ( 1) representation S component 1 fun 1 Symmeterized Function from AddNewShell 1: 1.00000 0.00000 1 Closed shell target Direct product basis set Direct product basis function 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Time Now = 44.0726 Delta time = 0.0010 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Direct product Configuration Cont sym = 1 Targ sym = 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 1 Symmetry of target = 1 Symmetry of total states = 1 Total symmetry component = 1 Cont Target Component Comp 1 1 0.10000000E+01 Time Now = 44.0730 Delta time = 0.0004 End MatEle In the product of the symmetry types S S Each irreducable representation is present the number of times indicated S ( 1) In the product of the symmetry types A2 S Each irreducable representation is present the number of times indicated A2 ( 1) In the product of the symmetry types B1 S Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B2 S Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types P S Each irreducable representation is present the number of times indicated P ( 1) In the product of the symmetry types D S Each irreducable representation is present the number of times indicated D ( 1) In the product of the symmetry types F S Each irreducable representation is present the number of times indicated F ( 1) In the product of the symmetry types G S Each irreducable representation is present the number of times indicated G ( 1) In the product of the symmetry types S S Each irreducable representation is present the number of times indicated S ( 1) In the product of the symmetry types A2 S Each irreducable representation is present the number of times indicated A2 ( 1) In the product of the symmetry types B1 S Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B2 S Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types P S Each irreducable representation is present the number of times indicated P ( 1) In the product of the symmetry types D S Each irreducable representation is present the number of times indicated D ( 1) In the product of the symmetry types F S Each irreducable representation is present the number of times indicated F ( 1) In the product of the symmetry types G S Each irreducable representation is present the number of times indicated G ( 1) Found 8 T Matrix types 1 Cont S Targ S Total S 2 Cont A2 Targ S Total A2 3 Cont B1 Targ S Total B1 4 Cont B2 Targ S Total B2 5 Cont P Targ S Total P 6 Cont D Targ S Total D 7 Cont F Targ S Total F 8 Cont G Targ S Total G + Data Record GrnType - 1 + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 14.00000000 Time Now = 44.3147 Delta time = 0.2417 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.14000000E+02 facnorm = 0.10000000E+01 Time Now = 44.5166 Delta time = 0.2019 Electronic part Time Now = 44.5236 Delta time = 0.0070 End StPot + Command ScatN + 1.5 0.5 12 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.15000000E+01 eV ( 0.55123989E-01 AU) Time Now = 45.0699 Delta time = 0.5464 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 45.3268 Delta time = 0.2568 Energy independent setup Compute solution for E = 1.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.11164019E-15 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.11164018E-15 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.11164016E-15 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.11164014E-15 For potential 3 Number of asymptotic regions = 87 Final point in integration = 0.35368117E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 62.7389 Delta time = 17.4122 End SolveHomo Final T matrix ROW 1 ( 0.41235884E-03, 0.10190841E-02) ( 0.28509507E-01,-0.72962563E-03) (-0.14262142E-01, 0.78326015E-03) ( 0.46477373E-03,-0.54692114E-03) (-0.39342684E-04, 0.11059690E-03) (-0.16858117E-05,-0.58855116E-05) ( 0.28518287E-06, 0.39327381E-06) (-0.19878610E-07,-0.83827664E-08) ( 0.11140673E-08, 0.62785447E-10) ROW 2 ( 0.28509507E-01,-0.72962563E-03) (-0.14212390E-01, 0.16395029E-02) ( 0.23039841E-01,-0.11145344E-02) (-0.94248014E-02, 0.65449796E-03) ( 0.25659956E-03,-0.31276423E-03) (-0.18240907E-04, 0.53201346E-04) (-0.73100820E-06,-0.24478975E-05) ( 0.10588395E-06, 0.14307753E-06) (-0.65253555E-08,-0.26830283E-08) ROW 3 (-0.14262142E-01, 0.78326015E-03) ( 0.23039841E-01,-0.11145344E-02) (-0.84267783E-02, 0.12193465E-02) ( 0.19132472E-01,-0.61616127E-03) (-0.66402797E-02, 0.40730973E-03) ( 0.15650050E-03,-0.18637755E-03) (-0.97365064E-05, 0.27742339E-04) (-0.32698779E-06,-0.11287114E-05) ( 0.43031043E-07, 0.58948805E-07) ROW 4 ( 0.46477406E-03,-0.54692163E-03) (-0.94248018E-02, 0.65449799E-03) ( 0.19132472E-01,-0.61616128E-03) (-0.63089413E-02, 0.78003176E-03) ( 0.16129704E-01,-0.37813522E-03) (-0.47967504E-02, 0.27631561E-03) ( 0.98770076E-04,-0.11625881E-03) (-0.54272692E-05, 0.15290879E-04) (-0.15836441E-06,-0.55554412E-06) ROW 5 (-0.39342678E-04, 0.11059733E-03) ( 0.25659957E-03,-0.31276425E-03) (-0.66402797E-02, 0.40730973E-03) ( 0.16129704E-01,-0.37813522E-03) (-0.49177336E-02, 0.53200229E-03) ( 0.13783232E-01,-0.24341936E-03) (-0.35641086E-02, 0.19620977E-03) ( 0.64855715E-04,-0.75738372E-04) (-0.31833500E-05, 0.89011008E-05) ROW 6 (-0.16858152E-05,-0.58855152E-05) (-0.18240908E-04, 0.53201348E-04) ( 0.15650050E-03,-0.18637755E-03) (-0.47967504E-02, 0.27631561E-03) ( 0.13783232E-01,-0.24341936E-03) (-0.39165215E-02, 0.37901162E-03) ( 0.11952782E-01,-0.16333469E-03) (-0.27245527E-02, 0.14490786E-03) ( 0.44286864E-04,-0.51430387E-04) ROW 7 ( 0.28518352E-06, 0.39327392E-06) (-0.73100823E-06,-0.24478976E-05) (-0.97365064E-05, 0.27742339E-04) ( 0.98770076E-04,-0.11625881E-03) (-0.35641086E-02, 0.19620977E-03) ( 0.11952782E-01,-0.16333469E-03) (-0.31770848E-02, 0.28089769E-03) ( 0.10510369E-01,-0.11389073E-03) (-0.21373707E-02, 0.11069497E-03) ROW 8 (-0.19878624E-07,-0.83827595E-08) ( 0.10588395E-06, 0.14307754E-06) (-0.32698780E-06,-0.11287114E-05) (-0.54272692E-05, 0.15290879E-04) ( 0.64855715E-04,-0.75738372E-04) (-0.27245527E-02, 0.14490786E-03) ( 0.10510369E-01,-0.11389073E-03) (-0.26202498E-02, 0.21534587E-03) ( 0.93563402E-02,-0.82151747E-04) ROW 9 ( 0.11140679E-08, 0.62784587E-10) (-0.65253557E-08,-0.26830283E-08) ( 0.43031043E-07, 0.58948805E-07) (-0.15836441E-06,-0.55554412E-06) (-0.31833500E-05, 0.89011008E-05) ( 0.44286864E-04,-0.51430387E-04) (-0.21373707E-02, 0.11069497E-03) ( 0.93563402E-02,-0.82151747E-04) (-0.21931802E-02, 0.16981349E-03) eigenphases -0.6049146E-01 -0.3085398E-01 -0.1789115E-01 -0.6148599E-02 0.4043107E-02 0.1065627E-01 0.1421158E-01 0.1697741E-01 0.2397962E-01 eigenphase sum-0.455172E-01 scattering length= 0.13718 eps+pi 0.309608E+01 eps+2*pi 0.623767E+01 MaxIter = 6 c.s. = 0.19659331 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15201445E-11 Time Now = 134.5742 Delta time = 71.8352 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.20000000E+01 eV ( 0.73498652E-01 AU) Time Now = 135.0931 Delta time = 0.5189 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 135.3494 Delta time = 0.2564 Energy independent setup Compute solution for E = 2.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.12156900E-15 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.12156899E-15 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.12156897E-15 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.12156895E-15 For potential 3 Number of asymptotic regions = 91 Final point in integration = 0.32134449E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 152.8358 Delta time = 17.4864 End SolveHomo Final T matrix ROW 1 ( 0.16345401E-03, 0.14700930E-02) ( 0.32250363E-01,-0.12199337E-02) (-0.20583602E-01, 0.10953324E-02) ( 0.81952972E-03,-0.85084691E-03) (-0.88333514E-04, 0.20726960E-03) (-0.26512933E-05,-0.13137761E-04) ( 0.60983127E-06, 0.10570336E-05) (-0.52889800E-07,-0.30250500E-07) ( 0.35149863E-08, 0.70908793E-09) ROW 2 ( 0.32250363E-01,-0.12199337E-02) (-0.21058307E-01, 0.23174824E-02) ( 0.25653127E-01,-0.17898211E-02) (-0.12825809E-01, 0.94987103E-03) ( 0.41992984E-03,-0.45722621E-03) (-0.37294916E-04, 0.91519426E-04) (-0.10757273E-05,-0.49760234E-05) ( 0.20611658E-06, 0.34715581E-06) (-0.15680460E-07,-0.87486425E-08) ROW 3 (-0.20583602E-01, 0.10953324E-02) ( 0.25653127E-01,-0.17898210E-02) (-0.12005887E-01, 0.17337937E-02) ( 0.20617484E-01,-0.92532871E-03) (-0.86100239E-02, 0.52966263E-03) ( 0.24230051E-03,-0.25407087E-03) (-0.18697790E-04, 0.44373513E-04) (-0.42915065E-06,-0.21268470E-05) ( 0.76545602E-07, 0.13222329E-06) ROW 4 ( 0.81952972E-03,-0.85084691E-03) (-0.12825809E-01, 0.94987102E-03) ( 0.20617484E-01,-0.92532871E-03) (-0.86514530E-02, 0.99494248E-03) ( 0.17020141E-01,-0.53069027E-03) (-0.60203400E-02, 0.33513004E-03) ( 0.14713534E-03,-0.15141990E-03) (-0.99767592E-05, 0.23296504E-04) (-0.19328275E-06,-0.99426442E-06) ROW 5 (-0.88340026E-04, 0.20727519E-03) ( 0.41993013E-03,-0.45722639E-03) (-0.86100239E-02, 0.52966260E-03) ( 0.17020141E-01,-0.53069027E-03) (-0.65446136E-02, 0.63296262E-03) ( 0.14338072E-01,-0.32643359E-03) (-0.43769092E-02, 0.22708622E-03) ( 0.94089944E-04,-0.95680439E-04) (-0.56783550E-05, 0.13123325E-04) ROW 6 (-0.26513268E-05,-0.13137825E-04) (-0.37294938E-04, 0.91519460E-04) ( 0.24230051E-03,-0.25407087E-03) (-0.60203400E-02, 0.33513004E-03) ( 0.14338072E-01,-0.32643359E-03) (-0.50948167E-02, 0.43091034E-03) ( 0.12314281E-01,-0.21236219E-03) (-0.32968986E-02, 0.16235573E-03) ( 0.63085240E-04,-0.63633330E-04) ROW 7 ( 0.60984082E-06, 0.10570406E-05) (-0.10757273E-05,-0.49760252E-05) (-0.18697790E-04, 0.44373513E-04) ( 0.14713534E-03,-0.15141990E-03) (-0.43769092E-02, 0.22708622E-03) ( 0.12314281E-01,-0.21236219E-03) (-0.40625510E-02, 0.30983034E-03) ( 0.10756138E-01,-0.14491831E-03) (-0.25599713E-02, 0.12119328E-03) ROW 8 (-0.52890093E-07,-0.30250489E-07) ( 0.20611662E-06, 0.34715593E-06) (-0.42915066E-06,-0.21268470E-05) (-0.99767592E-05, 0.23296504E-04) ( 0.94089944E-04,-0.95680439E-04) (-0.32968986E-02, 0.16235573E-03) ( 0.10756138E-01,-0.14491831E-03) (-0.33067193E-02, 0.23261613E-03) ( 0.95298206E-02,-0.10292077E-03) ROW 9 ( 0.35150063E-08, 0.70907768E-09) (-0.15680464E-07,-0.87486459E-08) ( 0.76545603E-07, 0.13222329E-06) (-0.19328275E-06,-0.99426442E-06) (-0.56783550E-05, 0.13123325E-04) ( 0.63085240E-04,-0.63633330E-04) (-0.25599713E-02, 0.12119328E-03) ( 0.95298206E-02,-0.10292077E-03) (-0.27393745E-02, 0.18071567E-03) eigenphases -0.7380368E-01 -0.3411019E-01 -0.1903209E-01 -0.6035935E-02 0.4691157E-02 0.1079114E-01 0.1258568E-01 0.1458737E-01 0.2674332E-01 eigenphase sum-0.635832E-01 scattering length= 0.16606 eps+pi 0.307801E+01 eps+2*pi 0.621960E+01 MaxIter = 6 c.s. = 0.19685847 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13444062E-10 Time Now = 235.1981 Delta time = 82.3623 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.25000000E+01 eV ( 0.91873315E-01 AU) Time Now = 235.6923 Delta time = 0.4942 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 235.9479 Delta time = 0.2556 Energy independent setup Compute solution for E = 2.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.98364592E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.98364583E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.98364564E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.98364536E-16 For potential 3 Number of asymptotic regions = 94 Final point in integration = 0.29831278E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 253.4096 Delta time = 17.4617 End SolveHomo Final T matrix ROW 1 (-0.17798607E-02, 0.20386076E-02) ( 0.35710151E-01,-0.18759526E-02) (-0.27334187E-01, 0.15101464E-02) ( 0.12427574E-02,-0.11957202E-02) (-0.15995724E-03, 0.33313949E-03) (-0.35494249E-05,-0.23902746E-04) ( 0.10629164E-05, 0.22061201E-05) (-0.10977611E-06,-0.75687158E-07) ( 0.82767807E-08, 0.25820465E-08) ROW 2 ( 0.35710151E-01,-0.18759526E-02) (-0.28465895E-01, 0.31402639E-02) ( 0.27819692E-01,-0.25767696E-02) (-0.16072653E-01, 0.13054772E-02) ( 0.60003161E-03,-0.60771812E-03) (-0.62428900E-04, 0.13650676E-03) (-0.13524597E-05,-0.83874570E-05) ( 0.33204256E-06, 0.66622839E-06) (-0.29963842E-07,-0.20243110E-07) ROW 3 (-0.27334187E-01, 0.15101463E-02) ( 0.27819692E-01,-0.25767696E-02) (-0.15590038E-01, 0.23624119E-02) ( 0.21756237E-01,-0.12545554E-02) (-0.10402116E-01, 0.66214840E-03) ( 0.33362057E-03,-0.31928867E-03) (-0.30009746E-04, 0.62666267E-04) (-0.47270106E-06,-0.33950346E-05) ( 0.11458685E-06, 0.24006521E-06) ROW 4 ( 0.12427574E-02,-0.11957202E-02) (-0.16072653E-01, 0.13054772E-02) ( 0.21756237E-01,-0.12545554E-02) (-0.10927351E-01, 0.12225731E-02) ( 0.17678850E-01,-0.68158788E-03) (-0.71076702E-02, 0.39459764E-03) ( 0.19745229E-03,-0.18392094E-03) (-0.15555921E-04, 0.31786709E-04) (-0.19672466E-06,-0.15317248E-05) ROW 5 (-0.15995724E-03, 0.33313949E-03) ( 0.60003161E-03,-0.60771811E-03) (-0.10402116E-01, 0.66214840E-03) ( 0.17678850E-01,-0.68158788E-03) (-0.80849615E-02, 0.73177391E-03) ( 0.14737022E-01,-0.40513000E-03) (-0.50910196E-02, 0.25696263E-03) ( 0.12406977E-03,-0.11369045E-03) (-0.86808024E-05, 0.17507265E-04) ROW 6 (-0.35495388E-05,-0.23903145E-04) (-0.62429097E-04, 0.13650695E-03) ( 0.33362057E-03,-0.31928870E-03) (-0.71076702E-02, 0.39459764E-03) ( 0.14737022E-01,-0.40513000E-03) (-0.61890385E-02, 0.47930138E-03) ( 0.12569080E-01,-0.25767850E-03) (-0.37973525E-02, 0.17875827E-03) ( 0.82197649E-04,-0.74514626E-04) ROW 7 ( 0.10629593E-05, 0.22061855E-05) (-0.13524567E-05,-0.83874701E-05) (-0.30009748E-04, 0.62666269E-04) ( 0.19745229E-03,-0.18392094E-03) (-0.50910196E-02, 0.25696263E-03) ( 0.12569080E-01,-0.25767850E-03) (-0.48741899E-02, 0.33601252E-03) ( 0.10927038E-01,-0.17316943E-03) (-0.29288687E-02, 0.13087580E-03) ROW 8 (-0.10977809E-06,-0.75687674E-07) ( 0.33204266E-06, 0.66622950E-06) (-0.47270115E-06,-0.33950347E-05) (-0.15555921E-04, 0.31786709E-04) ( 0.12406977E-03,-0.11369045E-03) (-0.37973525E-02, 0.17875827E-03) ( 0.10927038E-01,-0.17316943E-03) (-0.39303731E-02, 0.24795047E-03) ( 0.96493368E-02,-0.12165599E-03) ROW 9 ( 0.82769566E-08, 0.25820265E-08) (-0.29963869E-07,-0.20243151E-07) ( 0.11458686E-06, 0.24006522E-06) (-0.19672466E-06,-0.15317248E-05) (-0.86808024E-05, 0.17507265E-04) ( 0.82197649E-04,-0.74514626E-04) (-0.29288687E-02, 0.13087580E-03) ( 0.96493368E-02,-0.12165599E-03) (-0.32324701E-02, 0.19027450E-03) eigenphases -0.8725976E-01 -0.3702500E-01 -0.2004755E-01 -0.6016317E-02 0.5063682E-02 0.7993002E-02 0.1055276E-01 0.1358055E-01 0.2962171E-01 eigenphase sum-0.835369E-01 scattering length= 0.19534 eps+pi 0.305806E+01 eps+2*pi 0.619965E+01 MaxIter = 6 c.s. = 0.20425945 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.53005189E-10 Time Now = 339.3580 Delta time = 85.9483 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU) Time Now = 339.8518 Delta time = 0.4938 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 340.1081 Delta time = 0.2563 Energy independent setup Compute solution for E = 3.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.95815220E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.95815213E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.95815197E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.95815175E-16 For potential 3 Number of asymptotic regions = 96 Final point in integration = 0.28072552E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 357.5043 Delta time = 17.3962 End SolveHomo Final T matrix ROW 1 (-0.69342251E-02, 0.28373530E-02) ( 0.39443319E-01,-0.28091241E-02) (-0.34744152E-01, 0.21398916E-02) ( 0.17194778E-02,-0.15972790E-02) (-0.25613554E-03, 0.49201742E-03) (-0.44962604E-05,-0.38637097E-04) ( 0.16568726E-05, 0.39789818E-05) (-0.19764867E-06,-0.15440471E-06) ( 0.16441638E-07, 0.65731666E-08) ROW 2 ( 0.39443319E-01,-0.28091241E-02) (-0.36546782E-01, 0.41795931E-02) ( 0.29663639E-01,-0.34976189E-02) (-0.19141585E-01, 0.17264132E-02) ( 0.78653962E-03,-0.76309326E-03) (-0.92537019E-04, 0.18678577E-03) (-0.15757728E-05,-0.12606459E-04) ( 0.47969110E-06, 0.11084177E-05) (-0.49976082E-07,-0.38408275E-07) ROW 3 (-0.34744152E-01, 0.21398916E-02) ( 0.29663639E-01,-0.34976189E-02) (-0.19033389E-01, 0.31385444E-02) ( 0.22668957E-01,-0.15966877E-02) (-0.12046080E-01, 0.80434794E-03) ( 0.42776417E-03,-0.38242902E-03) (-0.43325168E-04, 0.82173994E-04) (-0.45284297E-06,-0.49049465E-05) ( 0.15479211E-06, 0.38395834E-06) ROW 4 ( 0.17194778E-02,-0.15972789E-02) (-0.19141585E-01, 0.17264131E-02) ( 0.22668957E-01,-0.15966877E-02) (-0.13111859E-01, 0.14633242E-02) ( 0.18205166E-01,-0.82991809E-03) (-0.80936842E-02, 0.45563412E-03) ( 0.24894308E-03,-0.21452770E-03) (-0.22027911E-04, 0.40629221E-04) (-0.16625403E-06,-0.21575533E-05) ROW 5 (-0.25613555E-03, 0.49201742E-03) ( 0.78653962E-03,-0.76309325E-03) (-0.12046080E-01, 0.80434794E-03) ( 0.18205166E-01,-0.82991809E-03) (-0.95477254E-02, 0.83101211E-03) ( 0.15051243E-01,-0.48035790E-03) (-0.57347697E-02, 0.28676466E-03) ( 0.15452081E-03,-0.13036669E-03) (-0.12125645E-04, 0.22009182E-04) ROW 6 (-0.44962611E-05,-0.38637096E-04) (-0.92537019E-04, 0.18678577E-03) ( 0.42776417E-03,-0.38242902E-03) (-0.80936842E-02, 0.45563412E-03) ( 0.15051243E-01,-0.48035790E-03) (-0.72149530E-02, 0.52638063E-03) ( 0.12767238E-01,-0.30020895E-03) (-0.42473198E-02, 0.19479417E-03) ( 0.10151346E-03,-0.84491857E-04) ROW 7 ( 0.16569834E-05, 0.39792587E-05) (-0.15757492E-05,-0.12606513E-04) (-0.43325168E-04, 0.82174002E-04) ( 0.24894308E-03,-0.21452770E-03) (-0.57347697E-02, 0.28676466E-03) ( 0.12767238E-01,-0.30020895E-03) (-0.56281846E-02, 0.36098005E-03) ( 0.11058774E-01,-0.19938591E-03) (-0.32603632E-02, 0.14021695E-03) ROW 8 (-0.19765615E-06,-0.15440822E-06) ( 0.47969041E-06, 0.11084230E-05) (-0.45284332E-06,-0.49049467E-05) (-0.22027910E-04, 0.40629221E-04) ( 0.15452081E-03,-0.13036669E-03) (-0.42473198E-02, 0.19479417E-03) ( 0.11058774E-01,-0.19938591E-03) (-0.45061557E-02, 0.26238828E-03) ( 0.97409096E-02,-0.13892104E-03) ROW 9 ( 0.16442428E-07, 0.65732535E-08) (-0.49976169E-07,-0.38408516E-07) ( 0.15479213E-06, 0.38395834E-06) (-0.16625403E-06,-0.21575533E-05) (-0.12125645E-04, 0.22009182E-04) ( 0.10151346E-03,-0.84491857E-04) (-0.32603632E-02, 0.14021695E-03) ( 0.97409096E-02,-0.13892104E-03) (-0.36857463E-02, 0.19919920E-03) eigenphases -0.1018236E+00 -0.3986919E-01 -0.2106332E-01 -0.6124539E-02 0.2051210E-02 0.5233622E-02 0.1002908E-01 0.1276569E-01 0.3186325E-01 eigenphase sum-0.106938E+00 scattering length= 0.22861 eps+pi 0.303465E+01 eps+2*pi 0.617625E+01 MaxIter = 6 c.s. = 0.21883452 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13295947E-09 Time Now = 454.1703 Delta time = 96.6660 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.35000000E+01 eV ( 0.12862264E+00 AU) Time Now = 454.6606 Delta time = 0.4903 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 454.9147 Delta time = 0.2541 Energy independent setup Compute solution for E = 3.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.91840556E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.91840549E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.91840536E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.91840515E-16 For potential 3 Number of asymptotic regions = 99 Final point in integration = 0.26666724E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 472.3216 Delta time = 17.4069 End SolveHomo Final T matrix ROW 1 (-0.16344891E-01, 0.40980675E-02) ( 0.43801427E-01,-0.41679342E-02) (-0.43108717E-01, 0.31362051E-02) ( 0.22438184E-02,-0.20791098E-02) (-0.38059449E-03, 0.69150887E-03) (-0.56624777E-05,-0.58028836E-04) ( 0.24108455E-05, 0.65545819E-05) (-0.32501977E-06,-0.27816440E-06) ( 0.29286526E-07, 0.13903887E-07) ROW 2 ( 0.43801427E-01,-0.41679342E-02) (-0.45568362E-01, 0.55312229E-02) ( 0.31234054E-01,-0.45954542E-02) (-0.22016696E-01, 0.22205382E-02) ( 0.96945259E-03,-0.92294423E-03) (-0.12618170E-03, 0.24125917E-03) (-0.18166990E-05,-0.17524730E-04) ( 0.64922980E-06, 0.16738884E-05) (-0.76319919E-07,-0.63858103E-07) ROW 3 (-0.43108717E-01, 0.31362051E-02) ( 0.31234054E-01,-0.45954542E-02) (-0.22181269E-01, 0.41104899E-02) ( 0.23402015E-01,-0.19454141E-02) (-0.13559904E-01, 0.95390085E-03) ( 0.52238306E-03,-0.44354842E-03) (-0.58295601E-04, 0.10256219E-03) (-0.37593619E-06,-0.66268998E-05) ( 0.19563905E-06, 0.56408949E-06) ROW 4 ( 0.22438184E-02,-0.20791098E-02) (-0.22016696E-01, 0.22205382E-02) ( 0.23402015E-01,-0.19454141E-02) (-0.15175675E-01, 0.17137323E-02) ( 0.18645259E-01,-0.97449425E-03) (-0.90008356E-02, 0.51815174E-03) ( 0.30108132E-03,-0.24372109E-03) (-0.29284869E-04, 0.49748882E-04) (-0.10191340E-06,-0.28636491E-05) ROW 5 (-0.38059451E-03, 0.69150888E-03) ( 0.96945259E-03,-0.92294422E-03) (-0.13559904E-01, 0.95390085E-03) ( 0.18645259E-01,-0.97449426E-03) (-0.10939533E-01, 0.93133149E-03) ( 0.15314232E-01,-0.55271924E-03) (-0.63254708E-02, 0.31684375E-03) ( 0.18529340E-03,-0.14608425E-03) (-0.15965695E-04, 0.26606640E-04) ROW 6 (-0.56624792E-05,-0.58028837E-04) (-0.12618170E-03, 0.24125916E-03) ( 0.52238306E-03,-0.44354842E-03) (-0.90008356E-02, 0.51815174E-03) ( 0.15314232E-01,-0.55271924E-03) (-0.81840584E-02, 0.57310191E-03) ( 0.12931946E-01,-0.34059113E-03) (-0.46597609E-02, 0.21075477E-03) ( 0.12097817E-03,-0.93818449E-04) ROW 7 ( 0.24111563E-05, 0.65554143E-05) (-0.18165994E-05,-0.17524892E-04) (-0.58295594E-04, 0.10256220E-03) ( 0.30108132E-03,-0.24372109E-03) (-0.63254708E-02, 0.31684375E-03) ( 0.12931946E-01,-0.34059113E-03) (-0.63358461E-02, 0.38542047E-03) ( 0.11167614E-01,-0.22405469E-03) (-0.35640210E-02, 0.14942220E-03) ROW 8 (-0.32504056E-06,-0.27817598E-06) ( 0.64922432E-06, 0.16739058E-05) (-0.37593722E-06,-0.66269007E-05) (-0.29284869E-04, 0.49748883E-04) ( 0.18529340E-03,-0.14608425E-03) (-0.46597609E-02, 0.21075477E-03) ( 0.11167614E-01,-0.22405469E-03) (-0.50439843E-02, 0.27639262E-03) ( 0.98162440E-02,-0.15507069E-03) ROW 9 ( 0.29289159E-07, 0.13904365E-07) (-0.76320063E-07,-0.63859031E-07) ( 0.19563912E-06, 0.56408952E-06) (-0.10191343E-06,-0.28636491E-05) (-0.15965695E-04, 0.26606640E-04) ( 0.12097817E-03,-0.93818449E-04) (-0.35640210E-02, 0.14942220E-03) ( 0.98162440E-02,-0.15507069E-03) (-0.41077732E-02, 0.20780221E-03) eigenphases -0.1185199E+00 -0.4277490E-01 -0.2212097E-01 -0.6420416E-02 -0.5104685E-02 0.5271129E-02 0.9289511E-02 0.1197362E-01 0.3338362E-01 eigenphase sum-0.135023E+00 scattering length= 0.26785 eps+pi 0.300657E+01 eps+2*pi 0.614816E+01 MaxIter = 6 c.s. = 0.24264235 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.25264116E-09 Time Now = 572.4805 Delta time = 100.1589 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU) Time Now = 572.9706 Delta time = 0.4901 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 573.2295 Delta time = 0.2589 Energy independent setup Compute solution for E = 4.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80319536E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80319526E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80319507E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80319480E-16 For potential 3 Number of asymptotic regions = 101 Final point in integration = 0.25505983E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 590.5719 Delta time = 17.3424 End SolveHomo Final T matrix ROW 1 (-0.30249321E-01, 0.61915313E-02) ( 0.48877208E-01,-0.61112201E-02) (-0.52667277E-01, 0.46675695E-02) ( 0.28180780E-02,-0.26632791E-02) (-0.53903737E-03, 0.94118380E-03) (-0.70604713E-05,-0.82970929E-04) ( 0.33296446E-05, 0.10164158E-04) (-0.50047198E-06,-0.46251839E-06) ( 0.48280034E-07, 0.26334240E-07) ROW 2 ( 0.48877208E-01,-0.61112201E-02) (-0.55844591E-01, 0.73130210E-02) ( 0.32550098E-01,-0.59221397E-02) (-0.24689699E-01, 0.27989432E-02) ( 0.11397990E-02,-0.10874667E-02) (-0.16172496E-03, 0.29906623E-03) (-0.21905922E-05,-0.23014877E-04) ( 0.84594240E-06, 0.23560036E-05) (-0.10972296E-06,-0.96497978E-07) ROW 3 (-0.52667277E-01, 0.46675695E-02) ( 0.32550098E-01,-0.59221397E-02) (-0.24885192E-01, 0.53431610E-02) ( 0.23967377E-01,-0.22957554E-02) (-0.14951445E-01, 0.11076806E-02) ( 0.61510578E-03,-0.50231902E-03) (-0.74530460E-04, 0.12351970E-03) (-0.25881254E-06,-0.85258845E-05) ( 0.23658020E-06, 0.77921762E-06) ROW 4 ( 0.28180780E-02,-0.26632790E-02) (-0.24689699E-01, 0.27989432E-02) ( 0.23967377E-01,-0.22957554E-02) (-0.17082616E-01, 0.19683215E-02) ( 0.19021006E-01,-0.11135375E-02) (-0.98435474E-02, 0.58147610E-03) ( 0.35339899E-03,-0.27176736E-03) (-0.37230552E-04, 0.59087811E-04) (-0.57878244E-08,-0.36426636E-05) ROW 5 (-0.53903747E-03, 0.94118380E-03) ( 0.11397990E-02,-0.10874667E-02) (-0.14951445E-01, 0.11076806E-02) ( 0.19021006E-01,-0.11135375E-02) (-0.12263392E-01, 0.10323629E-02) ( 0.15543318E-01,-0.62253070E-03) (-0.68745847E-02, 0.34729804E-03) ( 0.21627569E-03,-0.16108436E-03) (-0.20164274E-04, 0.31287277E-04) ROW 6 (-0.70604692E-05,-0.82970936E-04) (-0.16172495E-03, 0.29906622E-03) ( 0.61510579E-03,-0.50231903E-03) (-0.98435474E-02, 0.58147610E-03) ( 0.15543318E-01,-0.62253070E-03) (-0.91047121E-02, 0.61986960E-03) ( 0.13075301E-01,-0.37926264E-03) (-0.50429173E-02, 0.22677276E-03) ( 0.14055951E-03,-0.10265804E-03) ROW 7 ( 0.33310324E-05, 0.10166634E-04) (-0.21902879E-05,-0.23015254E-04) (-0.74530446E-04, 0.12351974E-03) ( 0.35339898E-03,-0.27176737E-03) (-0.68745847E-02, 0.34729804E-03) ( 0.13075301E-01,-0.37926264E-03) (-0.70051547E-02, 0.40967375E-03) ( 0.11262001E-01,-0.24750715E-03) (-0.38460842E-02, 0.15859192E-03) ROW 8 (-0.50052445E-06,-0.46254265E-06) ( 0.84592071E-06, 0.23560482E-05) (-0.25881486E-06,-0.85258874E-05) (-0.37230551E-04, 0.59087811E-04) ( 0.21627569E-03,-0.16108436E-03) (-0.50429173E-02, 0.22677276E-03) ( 0.11262001E-01,-0.24750715E-03) (-0.55508654E-02, 0.29019471E-03) ( 0.98813694E-02,-0.17034561E-03) ROW 9 ( 0.48288820E-07, 0.26335188E-07) (-0.10972292E-06,-0.96500678E-07) ( 0.23658036E-06, 0.77921772E-06) (-0.57878930E-08,-0.36426637E-05) (-0.20164274E-04, 0.31287277E-04) ( 0.14055951E-03,-0.10265804E-03) (-0.38460842E-02, 0.15859192E-03) ( 0.98813694E-02,-0.17034561E-03) (-0.45044684E-02, 0.21624010E-03) eigenphases -0.1382724E+00 -0.4575009E-01 -0.2323325E-01 -0.1398417E-01 -0.6539879E-02 0.5236623E-02 0.8366657E-02 0.1121766E-01 0.3466593E-01 eigenphase sum-0.168293E+00 scattering length= 0.31335 eps+pi 0.297330E+01 eps+2*pi 0.611489E+01 MaxIter = 6 c.s. = 0.27878916 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.40095470E-09 Time Now = 690.8410 Delta time = 100.2692 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.45000000E+01 eV ( 0.16537197E+00 AU) Time Now = 691.3320 Delta time = 0.4910 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 691.5855 Delta time = 0.2535 Energy independent setup Compute solution for E = 4.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.83943808E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.83943799E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.83943780E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.83943753E-16 For potential 3 Number of asymptotic regions = 102 Final point in integration = 0.24524154E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 709.2016 Delta time = 17.6161 End SolveHomo Final T matrix ROW 1 (-0.48172227E-01, 0.95752144E-02) ( 0.54543399E-01,-0.87819165E-02) (-0.63544782E-01, 0.68981308E-02) ( 0.34487616E-02,-0.33647250E-02) (-0.73840772E-03, 0.12506794E-02) (-0.84169713E-05,-0.11443318E-03) ( 0.43815646E-05, 0.15084677E-04) (-0.73028863E-06,-0.72773991E-06) ( 0.74900944E-07, 0.46363420E-07) ROW 2 ( 0.54543399E-01,-0.87819165E-02) (-0.67639120E-01, 0.96606761E-02) ( 0.33620244E-01,-0.75274563E-02) (-0.27161051E-01, 0.34743165E-02) ( 0.12904205E-02,-0.12574520E-02) (-0.19750221E-03, 0.35958920E-03) (-0.28366863E-05,-0.28946933E-04) ( 0.10800472E-05, 0.31433130E-05) (-0.15107931E-06,-0.13557836E-06) ROW 3 (-0.63544782E-01, 0.68981308E-02) ( 0.33620244E-01,-0.75274563E-02) (-0.27018326E-01, 0.69163782E-02) ( 0.24361568E-01,-0.26451027E-02) (-0.16221341E-01, 0.12628238E-02) ( 0.70346954E-03,-0.55815002E-03) (-0.91577358E-04, 0.14472505E-03) (-0.12827282E-06,-0.10560165E-04) ( 0.27819980E-06, 0.10265051E-05) ROW 4 ( 0.34487616E-02,-0.33647250E-02) (-0.27161051E-01, 0.34743165E-02) ( 0.24361568E-01,-0.26451027E-02) (-0.18792135E-01, 0.22209232E-02) ( 0.19341954E-01,-0.12448193E-02) (-0.10631004E-01, 0.64454588E-03) ( 0.40541384E-03,-0.29876812E-03) (-0.45769115E-04, 0.68591734E-04) ( 0.11794833E-06,-0.44869179E-05) ROW 5 (-0.73840772E-03, 0.12506794E-02) ( 0.12904205E-02,-0.12574520E-02) (-0.16221341E-01, 0.12628238E-02) ( 0.19341954E-01,-0.12448193E-02) (-0.13519030E-01, 0.11331093E-02) ( 0.15747871E-01,-0.68985170E-03) (-0.73898444E-02, 0.37808511E-03) ( 0.24736239E-03,-0.17552387E-03) (-0.24689303E-04, 0.36041469E-04) ROW 6 (-0.84169505E-05,-0.11443318E-03) (-0.19750219E-03, 0.35958919E-03) ( 0.70346957E-03,-0.55815004E-03) (-0.10631004E-01, 0.64454589E-03) ( 0.15747871E-01,-0.68985170E-03) (-0.99827153E-02, 0.66679888E-03) ( 0.13204113E-01,-0.41651837E-03) (-0.54024998E-02, 0.24290661E-03) ( 0.16023125E-03,-0.11112168E-03) ROW 7 ( 0.43815620E-05, 0.15084677E-04) (-0.28366872E-05,-0.28946931E-04) (-0.91577361E-04, 0.14472505E-03) ( 0.40541384E-03,-0.29876812E-03) (-0.73898444E-02, 0.37808511E-03) ( 0.13204113E-01,-0.41651837E-03) (-0.76420026E-02, 0.43391270E-03) ( 0.11346719E-01,-0.26997830E-03) (-0.41107844E-02, 0.16777795E-03) ROW 8 (-0.73043129E-06,-0.72777088E-06) ( 0.10799849E-05, 0.31434075E-05) (-0.12827687E-06,-0.10560172E-04) (-0.45769113E-04, 0.68591736E-04) ( 0.24736239E-03,-0.17552387E-03) (-0.54024998E-02, 0.24290661E-03) ( 0.11346719E-01,-0.26997830E-03) (-0.60318815E-02, 0.30391960E-03) ( 0.99396973E-02,-0.18491525E-03) ROW 9 ( 0.74952310E-07, 0.46368377E-07) (-0.15107828E-06,-0.13558478E-06) ( 0.27820011E-06, 0.10265054E-05) ( 0.11794815E-06,-0.44869180E-05) (-0.24689303E-04, 0.36041469E-04) ( 0.16023125E-03,-0.11112168E-03) (-0.41107844E-02, 0.16777795E-03) ( 0.99396973E-02,-0.18491525E-03) (-0.48801090E-02, 0.22459814E-03) eigenphases -0.1616980E+00 -0.4872051E-01 -0.2567303E-01 -0.2304345E-01 -0.6780715E-02 0.5168423E-02 0.7304824E-02 0.1051937E-01 0.3637607E-01 eigenphase sum-0.206547E+00 scattering length= 0.36434 eps+pi 0.293505E+01 eps+2*pi 0.607664E+01 MaxIter = 6 c.s. = 0.33025074 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.56369270E-09 Time Now = 820.0379 Delta time = 110.8363 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU) Time Now = 820.5291 Delta time = 0.4912 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 820.7876 Delta time = 0.2586 Energy independent setup Compute solution for E = 5.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80841844E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80841835E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80841816E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80841789E-16 For potential 3 Number of asymptotic regions = 104 Final point in integration = 0.23677952E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 838.4035 Delta time = 17.6159 End SolveHomo Final T matrix ROW 1 (-0.69200129E-01, 0.14695340E-01) ( 0.60536350E-01,-0.12283118E-01) (-0.75745854E-01, 0.99702140E-02) ( 0.41426291E-02,-0.41898947E-02) (-0.98595734E-03, 0.16284080E-02) (-0.91547926E-05,-0.15333114E-03) ( 0.54840638E-05, 0.21622418E-04) (-0.10161576E-05,-0.10987322E-05) ( 0.11037896E-06, 0.77355093E-07) ROW 2 ( 0.60536350E-01,-0.12283118E-01) (-0.81107792E-01, 0.12721064E-01) ( 0.34449926E-01,-0.94512018E-02) (-0.29439493E-01, 0.42588114E-02) ( 0.14163363E-02,-0.14341916E-02) (-0.23199029E-03, 0.42244924E-03) (-0.38968194E-05,-0.35203230E-04) ( 0.13654269E-05, 0.40218746E-05) (-0.20141704E-06,-0.17985605E-06) ROW 3 (-0.75745854E-01, 0.99702140E-02) ( 0.34449926E-01,-0.94512018E-02) (-0.28485939E-01, 0.89215176E-02) ( 0.24575481E-01,-0.29940588E-02) (-0.17365389E-01, 0.14175993E-02) ( 0.78497324E-03,-0.61034727E-03) (-0.10891253E-03, 0.16584487E-03) (-0.20205543E-07,-0.12681673E-04) ( 0.32240172E-06, 0.13014596E-05) ROW 4 ( 0.41426291E-02,-0.41898947E-02) (-0.29439493E-01, 0.42588114E-02) ( 0.24575481E-01,-0.29940588E-02) (-0.20262431E-01, 0.24656348E-02) ( 0.19611068E-01,-0.13659236E-02) (-0.11368884E-01, 0.70604992E-03) ( 0.45661243E-03,-0.32470313E-03) (-0.54799659E-04, 0.78202882E-04) ( 0.26307751E-06,-0.53878351E-05) ROW 5 (-0.98595734E-03, 0.16284080E-02) ( 0.14163363E-02,-0.14341916E-02) (-0.17365389E-01, 0.14175993E-02) ( 0.19611068E-01,-0.13659236E-02) (-0.14703619E-01, 0.12321798E-02) ( 0.15932961E-01,-0.75453614E-03) (-0.78765745E-02, 0.40907214E-03) ( 0.27844053E-03,-0.18950182E-03) (-0.29510062E-04, 0.40859855E-04) ROW 6 (-0.91547304E-05,-0.15333112E-03) (-0.23199022E-03, 0.42244924E-03) ( 0.78497332E-03,-0.61034729E-03) (-0.11368884E-01, 0.70604995E-03) ( 0.15932961E-01,-0.75453615E-03) (-0.10821924E-01, 0.71383005E-03) ( 0.13322391E-01,-0.45254800E-03) (-0.57426264E-02, 0.25917425E-03) ( 0.17996691E-03,-0.11928713E-03) ROW 7 ( 0.54840572E-05, 0.21622411E-04) (-0.38968235E-05,-0.35203229E-04) (-0.10891254E-03, 0.16584488E-03) ( 0.45661243E-03,-0.32470313E-03) (-0.78765745E-02, 0.40907214E-03) ( 0.13322391E-01,-0.45254800E-03) (-0.82508001E-02, 0.45821952E-03) ( 0.11424649E-01,-0.29163840E-03) (-0.43611369E-02, 0.17700730E-03) ROW 8 (-0.10166954E-05,-0.10987292E-05) ( 0.13652809E-05, 0.40220493E-05) (-0.20210623E-07,-0.12681690E-04) (-0.54799655E-04, 0.78202888E-04) ( 0.27844053E-03,-0.18950182E-03) (-0.57426264E-02, 0.25917425E-03) ( 0.11424649E-01,-0.29163840E-03) (-0.64908429E-02, 0.31763784E-03) ( 0.99932933E-02,-0.19890327E-03) ROW 9 ( 0.11032244E-06, 0.77404448E-07) (-0.20141313E-06,-0.17986916E-06) ( 0.32240217E-06, 0.13014605E-05) ( 0.26307715E-06,-0.53878355E-05) (-0.29510062E-04, 0.40859855E-04) ( 0.17996691E-03,-0.11928713E-03) (-0.43611369E-02, 0.17700730E-03) ( 0.99932933E-02,-0.19890327E-03) (-0.52378897E-02, 0.23292566E-03) eigenphases -0.1889505E+00 -0.5167775E-01 -0.3697822E-01 -0.2474672E-01 -0.6954114E-02 0.5053151E-02 0.6194595E-02 0.9894566E-02 0.3904052E-01 eigenphase sum-0.249124E+00 scattering length= 0.41967 eps+pi 0.289247E+01 eps+2*pi 0.603406E+01 MaxIter = 6 c.s. = 0.39891815 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.72843506E-09 Time Now = 949.2893 Delta time = 110.8857 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.55000000E+01 eV ( 0.20212129E+00 AU) Time Now = 949.7766 Delta time = 0.4873 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 950.0322 Delta time = 0.2556 Energy independent setup Compute solution for E = 5.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80185010E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80185004E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80184991E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.80184973E-16 For potential 3 Number of asymptotic regions = 106 Final point in integration = 0.22937653E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 967.6730 Delta time = 17.6408 End SolveHomo Final T matrix ROW 1 (-0.92244718E-01, 0.21898019E-01) ( 0.66537414E-01,-0.16661834E-01) (-0.89175821E-01, 0.13991263E-01) ( 0.49043271E-02,-0.51377870E-02) (-0.12885338E-02, 0.20808854E-02) (-0.84427308E-05,-0.20043636E-03) ( 0.64982379E-05, 0.30094839E-04) (-0.13535648E-05,-0.16042168E-05) ( 0.15542754E-06, 0.12357871E-06) ROW 2 ( 0.66537414E-01,-0.16661834E-01) (-0.96280470E-01, 0.16643870E-01) ( 0.35044204E-01,-0.11718472E-01) (-0.31540187E-01, 0.51623950E-02) ( 0.15146815E-02,-0.16193170E-02) (-0.26393281E-03, 0.48747020E-03) (-0.54979965E-05,-0.41689242E-04) ( 0.17176699E-05, 0.49772957E-05) (-0.26181124E-06,-0.22782017E-06) ROW 3 (-0.89175821E-01, 0.13991263E-01) ( 0.35044204E-01,-0.11718472E-01) (-0.29230626E-01, 0.11456927E-01) ( 0.24599597E-01,-0.33468580E-02) (-0.18376688E-01, 0.15720807E-02) ( 0.85715708E-03,-0.65826757E-03) (-0.12594187E-03, 0.18655418E-03) ( 0.21289475E-07,-0.14837718E-04) ( 0.37259117E-06, 0.15980817E-05) ROW 4 ( 0.49043271E-02,-0.51377870E-02) (-0.31540187E-01, 0.51623950E-02) ( 0.24599597E-01,-0.33468580E-02) (-0.21453119E-01, 0.26974761E-02) ( 0.19827770E-01,-0.14745139E-02) (-0.12060227E-01, 0.76453227E-03) ( 0.50645828E-03,-0.34946510E-03) (-0.64211136E-04, 0.87854504E-04) ( 0.42164682E-06,-0.63356603E-05) ROW 5 (-0.12885338E-02, 0.20808854E-02) ( 0.15146815E-02,-0.16193170E-02) (-0.18376688E-01, 0.15720807E-02) ( 0.19827770E-01,-0.14745139E-02) (-0.15812352E-01, 0.13279714E-02) ( 0.16101189E-01,-0.81628274E-03) (-0.83386675E-02, 0.44006600E-03) ( 0.30938401E-03,-0.20307655E-03) (-0.34597717E-04, 0.45732943E-04) ROW 6 (-0.84426363E-05,-0.20043622E-03) (-0.26393268E-03, 0.48747023E-03) ( 0.85715722E-03,-0.65826758E-03) (-0.12060227E-01, 0.76453232E-03) ( 0.16101189E-01,-0.81628275E-03) (-0.11624847E-01, 0.76078299E-03) ( 0.13432541E-01,-0.48746475E-03) (-0.60662587E-02, 0.27556740E-03) ( 0.19973694E-03,-0.12720860E-03) ROW 7 ( 0.64982302E-05, 0.30094814E-04) (-0.54980066E-05,-0.41689247E-04) (-0.12594188E-03, 0.18655418E-03) ( 0.50645828E-03,-0.34946511E-03) (-0.83386675E-02, 0.44006600E-03) ( 0.13432541E-01,-0.48746475E-03) (-0.88348113E-02, 0.48262394E-03) ( 0.11497600E-01,-0.31260981E-03) (-0.45993561E-02, 0.18629285E-03) ROW 8 (-0.13527774E-05,-0.16076685E-05) ( 0.17173737E-05, 0.49775850E-05) ( 0.21286734E-07,-0.14837754E-04) (-0.64211131E-04, 0.87854518E-04) ( 0.30938401E-03,-0.20307656E-03) (-0.60662587E-02, 0.27556740E-03) ( 0.11497600E-01,-0.31260981E-03) (-0.69306576E-02, 0.33138881E-03) ( 0.10043474E-01,-0.21240372E-03) ROW 9 ( 0.15539012E-06, 0.12361329E-06) (-0.26180099E-06,-0.22784389E-06) ( 0.37259155E-06, 0.15980837E-05) ( 0.42164622E-06,-0.63356613E-05) (-0.34597717E-04, 0.45732943E-04) ( 0.19973694E-03,-0.12720860E-03) (-0.45993561E-02, 0.18629285E-03) ( 0.10043474E-01,-0.21240372E-03) (-0.55803401E-02, 0.24125195E-03) eigenphases -0.2197297E+00 -0.5592859E-01 -0.4923252E-01 -0.2552617E-01 -0.7047914E-02 0.4589138E-02 0.5405993E-02 0.9351868E-02 0.4296504E-01 eigenphase sum-0.295153E+00 scattering length= 0.47819 eps+pi 0.284644E+01 eps+2*pi 0.598803E+01 MaxIter = 6 c.s. = 0.48521277 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.88618507E-09 Time Now = 1078.5998 Delta time = 110.9268 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU) Time Now = 1079.0898 Delta time = 0.4900 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 1079.3483 Delta time = 0.2585 Energy independent setup Compute solution for E = 6.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.81298996E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.81298991E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.81298982E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.81298967E-16 For potential 3 Number of asymptotic regions = 107 Final point in integration = 0.22282046E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 1096.9758 Delta time = 17.6274 End SolveHomo Final T matrix ROW 1 (-0.11622658E+00, 0.31381132E-01) ( 0.72232076E-01,-0.21904096E-01) (-0.10367011E+00, 0.19026429E-01) ( 0.57354988E-02,-0.62016684E-02) (-0.16521976E-02, 0.26124316E-02) (-0.52723929E-05,-0.25633237E-03) ( 0.72288779E-05, 0.40813383E-04) (-0.17310202E-05,-0.22756930E-05) ( 0.21000224E-06, 0.19016549E-06) ROW 2 ( 0.72232076E-01,-0.21904096E-01) (-0.11307136E+00, 0.21572686E-01) ( 0.35408352E-01,-0.14337939E-01) (-0.33481996E-01, 0.61919606E-02) ( 0.15843925E-02,-0.18146031E-02) (-0.29239999E-03, 0.55464143E-03) (-0.77413485E-05,-0.48338120E-04) ( 0.21520937E-05, 0.59965118E-05) (-0.33327816E-06,-0.27789880E-06) ROW 3 (-0.10367011E+00, 0.19026429E-01) ( 0.35408352E-01,-0.14337939E-01) (-0.29233395E-01, 0.14622506E-01) ( 0.24426738E-01,-0.37112839E-02) (-0.19247016E-01, 0.17285800E-02) ( 0.91768695E-03,-0.70145916E-03) (-0.14200736E-03, 0.20655228E-03) (-0.54441991E-07,-0.16973958E-04) ( 0.43380922E-06, 0.19090426E-05) ROW 4 ( 0.57354988E-02,-0.62016684E-02) (-0.33481996E-01, 0.61919606E-02) ( 0.24426738E-01,-0.37112839E-02) (-0.22326625E-01, 0.29127778E-02) ( 0.19989652E-01,-0.15685626E-02) (-0.12706583E-01, 0.81849041E-03) ( 0.55440017E-03,-0.37288667E-03) (-0.73885843E-04, 0.97473811E-04) ( 0.58397420E-06,-0.73194663E-05) ROW 5 (-0.16521976E-02, 0.26124316E-02) ( 0.15843925E-02,-0.18146031E-02) (-0.19247016E-01, 0.17285800E-02) ( 0.19989652E-01,-0.15685626E-02) (-0.16839397E-01, 0.14188202E-02) ( 0.16253685E-01,-0.87468964E-03) (-0.87787473E-02, 0.47082669E-03) ( 0.34005659E-03,-0.21627468E-03) (-0.39919767E-04, 0.50650196E-04) ROW 6 (-0.52723929E-05,-0.25633237E-03) (-0.29239999E-03, 0.55464143E-03) ( 0.91768695E-03,-0.70145916E-03) (-0.12706583E-01, 0.81849041E-03) ( 0.16253685E-01,-0.87468964E-03) (-0.12392800E-01, 0.80739779E-03) ( 0.13536002E-01,-0.52131834E-03) (-0.63756316E-02, 0.29206065E-03) ( 0.21950726E-03,-0.13492594E-03) ROW 7 ( 0.72288815E-05, 0.40813324E-04) (-0.77413656E-05,-0.48338141E-04) (-0.14200738E-03, 0.20655229E-03) ( 0.55440017E-03,-0.37288668E-03) (-0.87787473E-02, 0.47082669E-03) ( 0.13536002E-01,-0.52131834E-03) (-0.93964776E-02, 0.50711895E-03) ( 0.11566736E-01,-0.33298329E-03) (-0.48272333E-02, 0.19563973E-03) ROW 8 (-0.17310197E-05,-0.22756882E-05) ( 0.21520965E-05, 0.59965138E-05) (-0.54439636E-07,-0.16973960E-04) (-0.73885844E-04, 0.97473813E-04) ( 0.34005659E-03,-0.21627468E-03) (-0.63756316E-02, 0.29206065E-03) ( 0.11566736E-01,-0.33298329E-03) (-0.73536725E-02, 0.34519297E-03) ( 0.10091105E-01,-0.22548758E-03) ROW 9 ( 0.20996677E-06, 0.19020469E-06) (-0.33325618E-06,-0.27793787E-06) ( 0.43380893E-06, 0.19090466E-05) ( 0.58397340E-06,-0.73194685E-05) (-0.39919766E-04, 0.50650197E-04) ( 0.21950726E-03,-0.13492594E-03) (-0.48272333E-02, 0.19563973E-03) ( 0.10091105E-01,-0.22548758E-03) (-0.59093208E-02, 0.24959566E-03) eigenphases -0.2534387E+00 -0.6873522E-01 -0.5432801E-01 -0.2611143E-01 -0.7063469E-02 0.3546900E-02 0.5221618E-02 0.8897041E-02 0.4828544E-01 eigenphase sum-0.343726E+00 scattering length= 0.53900 eps+pi 0.279787E+01 eps+2*pi 0.593946E+01 MaxIter = 6 c.s. = 0.58820532 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10312008E-08 Time Now = 1218.4195 Delta time = 121.4437 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.65000000E+01 eV ( 0.23887062E+00 AU) Time Now = 1218.9071 Delta time = 0.4876 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 1219.1630 Delta time = 0.2559 Energy independent setup Compute solution for E = 6.5000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.64231201E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.64231196E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.64231186E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.64231169E-16 For potential 3 Number of asymptotic regions = 108 Final point in integration = 0.21695509E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 1236.8595 Delta time = 17.6966 End SolveHomo Final T matrix ROW 1 (-0.14018023E+00, 0.43187521E-01) ( 0.77345187E-01,-0.27940327E-01) (-0.11902047E+00, 0.25096973E-01) ( 0.66348601E-02,-0.73706359E-02) (-0.20819751E-02, 0.32251215E-02) ( 0.14658726E-05,-0.32139097E-03) ( 0.74296917E-05, 0.54069370E-04) (-0.21299286E-05,-0.31460731E-05) ( 0.27311659E-06, 0.28301454E-06) ROW 2 ( 0.77345187E-01,-0.27940327E-01) (-0.13130290E+00, 0.27636507E-01) ( 0.35547869E-01,-0.17302402E-01) (-0.35285298E-01, 0.73511700E-02) ( 0.16257922E-02,-0.20218157E-02) (-0.31680968E-03, 0.62405340E-03) (-0.10695777E-04,-0.55113207E-04) ( 0.26818477E-05, 0.70686761E-05) (-0.41665857E-06,-0.32868250E-06) ROW 3 (-0.11902047E+00, 0.25096973E-01) ( 0.35547869E-01,-0.17302402E-01) (-0.28512114E-01, 0.18513699E-01) ( 0.24053551E-01,-0.40982302E-02) (-0.19968596E-01, 0.18918508E-02) ( 0.96442109E-03,-0.73975794E-03) (-0.15640743E-03, 0.22559864E-03) (-0.30382833E-06,-0.19037592E-04) ( 0.51276844E-06, 0.22261983E-05) ROW 4 ( 0.66348601E-02,-0.73706359E-02) (-0.35285298E-01, 0.73511700E-02) ( 0.24053551E-01,-0.40982302E-02) (-0.22849348E-01, 0.31094150E-02) ( 0.20093447E-01,-0.16465270E-02) (-0.13308001E-01, 0.86643862E-03) ( 0.59988969E-03,-0.39476337E-03) (-0.83692421E-04, 0.10697879E-03) ( 0.73922372E-06,-0.83270962E-05) ROW 5 (-0.20819751E-02, 0.32251215E-02) ( 0.16257922E-02,-0.20218157E-02) (-0.19968596E-01, 0.18918508E-02) ( 0.20093447E-01,-0.16465270E-02) (-0.17778070E-01, 0.15031499E-02) ( 0.16390685E-01,-0.92929046E-03) (-0.91988121E-02, 0.50108638E-03) ( 0.37031256E-03,-0.22910130E-03) (-0.45445129E-04, 0.55599711E-04) ROW 6 ( 0.14658754E-05,-0.32139097E-03) (-0.31680967E-03, 0.62405340E-03) ( 0.96442109E-03,-0.73975794E-03) (-0.13308001E-01, 0.86643862E-03) ( 0.16390685E-01,-0.92929046E-03) (-0.13126391E-01, 0.85335008E-03) ( 0.13633599E-01,-0.55411600E-03) (-0.66724102E-02, 0.30861530E-03) ( 0.23923904E-03,-0.14246567E-03) ROW 7 ( 0.74297363E-05, 0.54069255E-04) (-0.10695796E-04,-0.55113258E-04) (-0.15640746E-03, 0.22559864E-03) ( 0.59988970E-03,-0.39476339E-03) (-0.91988121E-02, 0.50108638E-03) ( 0.13633599E-01,-0.55411600E-03) (-0.99375944E-02, 0.53167458E-03) ( 0.11632812E-01,-0.35282162E-03) (-0.50460854E-02, 0.20504655E-03) ROW 8 (-0.21299308E-05,-0.31460625E-05) ( 0.26818517E-05, 0.70686812E-05) (-0.30382389E-06,-0.19037594E-04) (-0.83692422E-04, 0.10697879E-03) ( 0.37031256E-03,-0.22910130E-03) (-0.66724102E-02, 0.30861530E-03) ( 0.11632812E-01,-0.35282162E-03) (-0.77616796E-02, 0.35905846E-03) ( 0.10136776E-01,-0.23821092E-03) ROW 9 ( 0.27308093E-06, 0.28306095E-06) (-0.41661732E-06,-0.32874220E-06) ( 0.51276617E-06, 0.22262055E-05) ( 0.73922299E-06,-0.83271006E-05) (-0.45445128E-04, 0.55599712E-04) ( 0.23923904E-03,-0.14246567E-03) (-0.50460854E-02, 0.20504655E-03) ( 0.10136776E-01,-0.23821092E-03) (-0.62264363E-02, 0.25796745E-03) eigenphases -0.2893723E+00 -0.8598314E-01 -0.5626397E-01 -0.2654507E-01 -0.7008348E-02 0.2444145E-02 0.5158546E-02 0.8538525E-02 0.5502536E-01 eigenphase sum-0.394006E+00 scattering length= 0.60149 eps+pi 0.274759E+01 eps+2*pi 0.588918E+01 MaxIter = 6 c.s. = 0.70598137 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11602489E-08 Time Now = 1354.9437 Delta time = 118.0841 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.70000000E+01 eV ( 0.25724528E+00 AU) Time Now = 1355.4340 Delta time = 0.4903 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) = S 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 8 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 = 69 Number of partial waves (np) = 63 Number of asymptotic solutions on the right (NAsymR) = 9 Number of asymptotic solutions on the left (NAsymL) = 9 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 9 Maximum in the asymptotic region (lpasym) = 11 Number of partial waves in the asymptotic region (npasym) = 14 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 144 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 8 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 33 Time Now = 1355.6933 Delta time = 0.2593 Energy independent setup Compute solution for E = 7.0000000000 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) = -0.47184479E-15 Asymp Coef = -0.24361939E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.66083489E-03 Asymp Moment = 0.41066176E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.33244772E-18 Asymp Moment = 0.40411402E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48408987E-03 Asymp Moment = -0.58844592E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.56538566E-16 i = 2 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.56538555E-16 i = 3 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.56538534E-16 i = 4 exps = -0.88715474E+02 -0.20000000E+01 stpote = -0.56538504E-16 For potential 3 Number of asymptotic regions = 109 Final point in integration = 0.21166236E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 1373.3757 Delta time = 17.6824 End SolveHomo Final T matrix ROW 1 (-0.16330204E+00, 0.57225670E-01) ( 0.81657512E-01,-0.34657374E-01) (-0.13499648E+00, 0.32183700E-01) ( 0.75985712E-02,-0.86308044E-02) (-0.25817423E-02, 0.39188217E-02) ( 0.12911499E-04,-0.39576672E-03) ( 0.68108062E-05, 0.70120517E-04) (-0.25250343E-05,-0.42483990E-05) ( 0.34270687E-06, 0.40862560E-06) ROW 2 ( 0.81657512E-01,-0.34657374E-01) (-0.15073481E+00, 0.34942820E-01) ( 0.35468284E-01,-0.20590918E-01) (-0.36970062E-01, 0.86407137E-02) ( 0.16401965E-02,-0.22425658E-02) (-0.33690214E-03, 0.69586499E-03) (-0.14396703E-04,-0.62005746E-04) ( 0.33166402E-05, 0.81859467E-05) (-0.51252567E-06,-0.37906825E-06) ROW 3 (-0.13499648E+00, 0.32183700E-01) ( 0.35468284E-01,-0.20590918E-01) (-0.27117898E-01, 0.23215616E-01) ( 0.23481203E-01,-0.45209144E-02) (-0.20534892E-01, 0.20690299E-02) ( 0.99548124E-03,-0.77335696E-03) (-0.16841785E-03, 0.24352845E-03) (-0.78705866E-06,-0.20981071E-04) ( 0.61778654E-06, 0.25410078E-05) ROW 4 ( 0.75985712E-02,-0.86308044E-02) (-0.36970062E-01, 0.86407137E-02) ( 0.23481203E-01,-0.45209144E-02) (-0.22991651E-01, 0.32868957E-02) ( 0.20135622E-01,-0.17074697E-02) (-0.13863821E-01, 0.90697561E-03) ( 0.64238666E-03,-0.41487192E-03) (-0.93490457E-04, 0.11628416E-03) ( 0.87540899E-06,-0.93453486E-05) ROW 5 (-0.25817423E-02, 0.39188217E-02) ( 0.16401966E-02,-0.22425658E-02) (-0.20534892E-01, 0.20690299E-02) ( 0.20135622E-01,-0.17074697E-02) (-0.18621540E-01, 0.15795900E-02) ( 0.16511874E-01,-0.97959780E-03) (-0.96001066E-02, 0.53055556E-03) ( 0.40000250E-03,-0.24154428E-03) (-0.51139323E-04, 0.60566906E-04) ROW 6 ( 0.12911504E-04,-0.39576672E-03) (-0.33690214E-03, 0.69586499E-03) ( 0.99548124E-03,-0.77335696E-03) (-0.13863821E-01, 0.90697561E-03) ( 0.16511874E-01,-0.97959780E-03) (-0.13825521E-01, 0.89827564E-03) ( 0.13725762E-01,-0.58582799E-03) (-0.69579729E-02, 0.32518440E-03) ( 0.25888877E-03,-0.14984603E-03) ROW 7 ( 0.68109487E-05, 0.70120326E-04) (-0.14396713E-04,-0.62005846E-04) (-0.16841790E-03, 0.24352845E-03) ( 0.64238668E-03,-0.41487195E-03) (-0.96001066E-02, 0.53055557E-03) ( 0.13725762E-01,-0.58582799E-03) (-0.10459535E-01, 0.55624076E-03) ( 0.11696310E-01,-0.37216941E-03) (-0.52569210E-02, 0.21450728E-03) ROW 8 (-0.25250446E-05,-0.42483798E-05) ( 0.33166450E-05, 0.81859572E-05) (-0.78705118E-06,-0.20981075E-04) (-0.93490460E-04, 0.11628417E-03) ( 0.40000250E-03,-0.24154428E-03) (-0.69579729E-02, 0.32518440E-03) ( 0.11696310E-01,-0.37216941E-03) (-0.81560836E-02, 0.37298569E-03) ( 0.10180888E-01,-0.25061628E-03) ROW 9 ( 0.34267331E-06, 0.40867912E-06) (-0.51245534E-06,-0.37915415E-06) ( 0.61777994E-06, 0.25410194E-05) ( 0.87540895E-06,-0.93453563E-05) (-0.51139323E-04, 0.60566907E-04) ( 0.25888877E-03,-0.14984603E-03) (-0.52569210E-02, 0.21450728E-03) ( 0.10180888E-01,-0.25061628E-03) (-0.65329635E-02, 0.26637312E-03) eigenphases -0.3268517E+00 -0.1050803E+00 -0.5754367E-01 -0.2684803E-01 -0.6888507E-02 0.1406790E-02 0.5108860E-02 0.8290359E-02 0.6313077E-01 eigenphase sum-0.445275E+00 scattering length= 0.66535 eps+pi 0.269632E+01 eps+2*pi 0.583791E+01 MaxIter = 6 c.s. = 0.83604884 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12718495E-08 Time Now = 1491.3606 Delta time = 117.9849 End ScatStab + Command TotalCrossSection + Using LMaxK 8 Continuum Symmetry S - Target Symmetry S Total Symmetry S E (eV) XS(angs^2) EPS(radians) 1.500000 0.196593 -0.045517 2.000000 0.196858 -0.063583 2.500000 0.204259 -0.083537 3.000000 0.218835 -0.106938 3.500000 0.242642 -0.135023 4.000000 0.278789 -0.168293 4.500000 0.330251 -0.206547 5.000000 0.398918 -0.249124 5.500000 0.485213 -0.295153 6.000000 0.588205 -0.343726 6.500000 0.705981 -0.394006 7.000000 0.836049 -0.445275 Largest value of LMaxK found 8 Total Cross Sections Energy Total Cross Section 1.50000 0.19659 2.00000 0.19686 2.50000 0.20426 3.00000 0.21883 3.50000 0.24264 4.00000 0.27879 4.50000 0.33025 5.00000 0.39892 5.50000 0.48521 6.00000 0.58821 6.50000 0.70598 7.00000 0.83605 Time Now = 1491.3700 Delta time = 0.0094 Finalize