Execution on n0157.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 17:34:54.627 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test22 # # Photoionization of NO2 # LMax 15 LMaxI 40 # maximum l value used to determine numerical angular grids EMax 50.0 FegeEng 16.3 # Energy correction used in the fege potential InitSym 'A1' # Initial state symmetry InitSpinDeg 2 # Initial state spin degeneracy OrbOccInit 2 2 2 2 2 2 2 2 2 2 2 1 # Orbital occupation of initial state OrbOcc 2 2 2 2 2 2 2 2 2 2 1 1 # occupation of the orbital groups of target SpinDeg 2 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'A2' # Symmetry of the target state TargSpinDeg 3 # Target spin degeneracy ScatSym 'B2' # Scattering symmetry of total final state ScatContSym 'B1' # Scattering symmetry of continuum electron IPot 13.592 # ionization potentail Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test22.g03' 'gaussian' GetBlms ExpOrb GenFormPhIon DipoleOp GetPot PhIon 5.0 10.0 GetCro + End of input reached + Data Record LMax - 15 + Data Record LMaxI - 40 + Data Record EMax - 50.0 + Data Record FegeEng - 16.3 + Data Record InitSym - 'A1' + Data Record InitSpinDeg - 2 + Data Record OrbOccInit - 2 2 2 2 2 2 2 2 2 2 2 1 + Data Record OrbOcc - 2 2 2 2 2 2 2 2 2 2 1 1 + Data Record SpinDeg - 2 + Data Record TargSym - 'A2' + Data Record TargSpinDeg - 3 + Data Record ScatSym - 'B2' + Data Record ScatContSym - 'B1' + Data Record IPot - 13.592 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test22.g03' 'gaussian' ---------------------------------------------------------------------- GaussianCnv - read input from Gaussian output ---------------------------------------------------------------------- Conversion using g03 Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772083000000 Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Command line = # ROHF/CC-PVTZ SCF=TIGHT 6D 10F GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 12 number already selected 0 Number of orbitals selected is 12 Highest orbital read in is = 12 Time Now = 0.0058 Delta time = 0.0058 End GaussianCnv Atoms found 3 Coordinates in Angstroms Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.3256890000 Z = 8 ZS = 8 r = 0.0000000000 1.0989810000 -0.1424890000 Z = 8 ZS = 8 r = 0.0000000000 -1.0989810000 -0.1424890000 Maximum distance from expansion center is 1.1081797478 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group C2v Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup C2v Time Now = 0.0156 Delta time = 0.0098 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 7 0.32569 2 0.00000 0.99170 -0.12858 8 1.10818 3 0.00000 -0.99170 -0.12858 8 1.10818 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 1.00000 0.00000 0.00000 3 1.00000 0.00000 0.00000 Computed default value of LMaxA = 13 Determining angular grid in GetAxMax LMax = 15 LMaxA = 13 LMaxAb = 30 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 3 3 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2v LMax 15 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 68 1 1 1 A2 1 2 50 -1 -1 1 B1 1 3 59 -1 1 -1 B2 1 4 61 1 -1 -1 Time Now = 0.1152 Delta time = 0.0995 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1 1 0( 1) 1( 2) 2( 4) 3( 6) 4( 9) 5( 12) 6( 16) 7( 20) 8( 25) 9( 30) 10( 36) 11( 42) 12( 49) 13( 56) A2 1 0( 0) 1( 0) 2( 1) 3( 2) 4( 4) 5( 6) 6( 9) 7( 12) 8( 16) 9( 20) 10( 25) 11( 30) 12( 36) 13( 42) B1 1 0( 0) 1( 1) 2( 2) 3( 4) 4( 6) 5( 9) 6( 12) 7( 16) 8( 20) 9( 25) 10( 30) 11( 36) 12( 42) 13( 49) B2 1 0( 0) 1( 1) 2( 2) 3( 4) 4( 6) 5( 9) 6( 12) 7( 16) 8( 20) 9( 25) 10( 30) 11( 36) 12( 42) 13( 49) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2v LMax 30 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 1 256 1 1 1 A2 1 2 225 -1 -1 1 B1 1 3 240 -1 1 -1 B2 1 4 240 1 -1 -1 Time Now = 0.1204 Delta time = 0.0052 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 5.8674883871 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 5.86749 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) = 5.86749 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.32569 Angs Alpha Max = 0.14700E+05 3 Center at = 1.10818 Angs Alpha Max = 0.19200E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.11312E-02 0.00905 2 8 16 0.15927E-02 0.02179 3 8 24 0.25635E-02 0.04230 4 8 32 0.34353E-02 0.06978 5 8 40 0.40047E-02 0.10182 6 8 48 0.40713E-02 0.13439 7 8 56 0.37467E-02 0.16436 8 8 64 0.36350E-02 0.19344 9 8 72 0.40119E-02 0.22554 10 8 80 0.46254E-02 0.26254 11 8 88 0.28761E-02 0.28555 12 8 96 0.18282E-02 0.30017 13 8 104 0.11621E-02 0.30947 14 8 112 0.73865E-03 0.31538 15 8 120 0.52655E-03 0.31959 16 8 128 0.45044E-03 0.32320 17 8 136 0.31160E-03 0.32569 18 8 144 0.43646E-03 0.32918 19 8 152 0.46530E-03 0.33290 20 8 160 0.57358E-03 0.33749 21 8 168 0.87025E-03 0.34445 22 8 176 0.13836E-02 0.35552 23 8 184 0.21997E-02 0.37312 24 8 192 0.34972E-02 0.40110 25 8 200 0.55601E-02 0.44558 26 8 208 0.88398E-02 0.51630 27 8 216 0.10708E-01 0.60196 28 8 224 0.12484E-01 0.70183 29 8 232 0.14556E-01 0.81828 30 8 240 0.13208E-01 0.92394 31 8 248 0.83911E-02 0.99107 32 8 256 0.53337E-02 1.03374 33 8 264 0.33903E-02 1.06086 34 8 272 0.21550E-02 1.07810 35 8 280 0.13698E-02 1.08906 36 8 288 0.87070E-03 1.09603 37 8 296 0.56043E-03 1.10051 38 8 304 0.42987E-03 1.10395 39 8 312 0.38524E-03 1.10703 40 8 320 0.14343E-03 1.10818 41 8 328 0.38190E-03 1.11123 42 8 336 0.40714E-03 1.11449 43 8 344 0.50188E-03 1.11851 44 8 352 0.76147E-03 1.12460 45 8 360 0.12106E-02 1.13428 46 8 368 0.19247E-02 1.14968 47 8 376 0.30601E-02 1.17416 48 8 384 0.48651E-02 1.21308 49 8 392 0.77349E-02 1.27496 50 8 400 0.12297E-01 1.37334 51 8 408 0.19551E-01 1.52975 52 8 416 0.29356E-01 1.76460 53 8 424 0.32173E-01 2.02199 54 8 432 0.36546E-01 2.31436 55 8 440 0.40481E-01 2.63821 56 8 448 0.44018E-01 2.99035 57 8 456 0.47195E-01 3.36791 58 8 464 0.50046E-01 3.76828 59 8 472 0.52607E-01 4.18914 60 8 480 0.54909E-01 4.62841 61 8 488 0.56980E-01 5.08424 62 8 496 0.58846E-01 5.55501 63 8 504 0.39059E-01 5.86749 Time Now = 0.1357 Delta time = 0.0153 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 15 Maximum scattering m (mmaxs) = 15 Maximum numerical integration l (lmaxi) = 40 Maximum numerical integration m (mmaxi) = 40 Maximum l to include in the asymptotic region (lmasym) = 13 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 13 Actual value of lmasym found = 13 Number of regions of the same l expansion (NAngReg) = 9 Angular regions 1 L = 2 from ( 1) 0.00113 to ( 7) 0.00792 2 L = 3 from ( 8) 0.00905 to ( 15) 0.02020 3 L = 5 from ( 16) 0.02179 to ( 23) 0.03974 4 L = 6 from ( 24) 0.04230 to ( 31) 0.06635 5 L = 8 from ( 32) 0.06978 to ( 39) 0.09781 6 L = 9 from ( 40) 0.10182 to ( 47) 0.13032 7 L = 11 from ( 48) 0.13439 to ( 55) 0.16062 8 L = 15 from ( 56) 0.16436 to ( 424) 2.02199 9 L = 13 from ( 425) 2.05853 to ( 504) 5.86749 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 62 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 64 Proc id = 1 Last grid point = 88 Proc id = 2 Last grid point = 112 Proc id = 3 Last grid point = 136 Proc id = 4 Last grid point = 152 Proc id = 5 Last grid point = 176 Proc id = 6 Last grid point = 200 Proc id = 7 Last grid point = 224 Proc id = 8 Last grid point = 248 Proc id = 9 Last grid point = 272 Proc id = 10 Last grid point = 288 Proc id = 11 Last grid point = 312 Proc id = 12 Last grid point = 336 Proc id = 13 Last grid point = 360 Proc id = 14 Last grid point = 384 Proc id = 15 Last grid point = 400 Proc id = 16 Last grid point = 424 Proc id = 17 Last grid point = 456 Proc id = 18 Last grid point = 480 Proc id = 19 Last grid point = 504 Time Now = 0.1491 Delta time = 0.0134 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -20.676970 B2 1 at max irg = 320 r = 1.10818 2 Orig 2 Eng = -20.676904 A1 1 at max irg = 320 r = 1.10818 3 Orig 3 Eng = -15.868761 A1 1 at max irg = 144 r = 0.32918 4 Orig 4 Eng = -1.650362 A1 1 at max irg = 232 r = 0.81828 5 Orig 5 Eng = -1.470270 B2 1 at max irg = 240 r = 0.92394 6 Orig 6 Eng = -0.906357 A1 1 at max irg = 400 r = 1.37334 7 Orig 7 Eng = -0.768494 B2 1 at max irg = 400 r = 1.37334 8 Orig 8 Eng = -0.757872 A1 1 at max irg = 336 r = 1.11449 9 Orig 9 Eng = -0.753686 B1 1 at max irg = 328 r = 1.11123 10 Orig 10 Eng = -0.534307 B2 1 at max irg = 376 r = 1.17416 11 Orig 11 Eng = -0.523985 A2 1 at max irg = 368 r = 1.14968 12 Orig 12 Eng = -0.155855 A1 1 at max irg = 360 r = 1.13428 Rotation coefficients for orbital 1 grp = 1 B2 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 A1 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 A1 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 A1 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 B2 1 1 1.0000000000 Rotation coefficients for orbital 6 grp = 6 A1 1 1 1.0000000000 Rotation coefficients for orbital 7 grp = 7 B2 1 1 1.0000000000 Rotation coefficients for orbital 8 grp = 8 A1 1 1 1.0000000000 Rotation coefficients for orbital 9 grp = 9 B1 1 1 1.0000000000 Rotation coefficients for orbital 10 grp = 10 B2 1 1 1.0000000000 Rotation coefficients for orbital 11 grp = 11 A2 1 1 1.0000000000 Rotation coefficients for orbital 12 grp = 12 A1 1 1 1.0000000000 Number of orbital groups and degeneracis are 12 1 1 1 1 1 1 1 1 1 1 1 1 Number of orbital groups and number of electrons when fully occupied 12 2 2 2 2 2 2 2 2 2 2 2 2 Time Now = 0.2290 Delta time = 0.0799 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 12 Orbital 1 of B2 1 symmetry normalization integral = 0.81931447 Orbital 2 of A1 1 symmetry normalization integral = 0.82973378 Orbital 3 of A1 1 symmetry normalization integral = 0.99890505 Orbital 4 of A1 1 symmetry normalization integral = 0.99280777 Orbital 5 of B2 1 symmetry normalization integral = 0.98811003 Orbital 6 of A1 1 symmetry normalization integral = 0.99392143 Orbital 7 of B2 1 symmetry normalization integral = 0.99718148 Orbital 8 of A1 1 symmetry normalization integral = 0.99896985 Orbital 9 of B1 1 symmetry normalization integral = 0.99908645 Orbital 10 of B2 1 symmetry normalization integral = 0.99839611 Orbital 11 of A2 1 symmetry normalization integral = 0.99816673 Orbital 12 of A1 1 symmetry normalization integral = 0.99848904 Time Now = 0.8121 Delta time = 0.5831 End ExpOrb + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 12 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 4 name - B2 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 1 name - A1 1 Set 3 has degeneracy 1 Orbital 1 is num 3 type = 1 name - A1 1 Set 4 has degeneracy 1 Orbital 1 is num 4 type = 1 name - A1 1 Set 5 has degeneracy 1 Orbital 1 is num 5 type = 4 name - B2 1 Set 6 has degeneracy 1 Orbital 1 is num 6 type = 1 name - A1 1 Set 7 has degeneracy 1 Orbital 1 is num 7 type = 4 name - B2 1 Set 8 has degeneracy 1 Orbital 1 is num 8 type = 1 name - A1 1 Set 9 has degeneracy 1 Orbital 1 is num 9 type = 3 name - B1 1 Set 10 has degeneracy 1 Orbital 1 is num 10 type = 4 name - B2 1 Set 11 has degeneracy 1 Orbital 1 is num 11 type = 2 name - A2 1 Set 12 has degeneracy 1 Orbital 1 is num 12 type = 1 name - A1 1 Orbital occupations by degenerate group 1 B2 occ = 2 2 A1 occ = 2 3 A1 occ = 2 4 A1 occ = 2 5 B2 occ = 2 6 A1 occ = 2 7 B2 occ = 2 8 A1 occ = 2 9 B1 occ = 2 10 B2 occ = 2 11 A2 occ = 1 12 A1 occ = 1 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) B1 ( 1) B2 ( 1) Symmetry of the continuum orbital is B1 Symmetry of the total state is B2 Spin degeneracy of the total state is = 2 Symmetry of the target state is A2 Spin degeneracy of the target state is = 3 Symmetry of the initial state is A1 Spin degeneracy of the initial state is = 2 Orbital occupations of initial state by degenerate group 1 B2 occ = 2 2 A1 occ = 2 3 A1 occ = 2 4 A1 occ = 2 5 B2 occ = 2 6 A1 occ = 2 7 B2 occ = 2 8 A1 occ = 2 9 B1 occ = 2 10 B2 occ = 2 11 A2 occ = 2 12 A1 occ = 1 Open shell symmetry types 1 A2 iele = 1 2 A1 iele = 1 Use only configuration of type A2 MS2 = 2 SDGN = 3 NumAlpha = 2 List of determinants found 1: 1.00000 0.00000 1 3 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 3 Each irreducable representation is present the number of times indicated A2 ( 1) representation A2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 3 Open shell symmetry types 1 A2 iele = 1 2 A1 iele = 1 3 B1 iele = 1 Use only configuration of type B2 Each irreducable representation is present the number of times indicated B2 ( 1) representation B2 component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.81650 0.00000 1 3 6 2: 0.40825 0.00000 1 4 5 3: 0.40825 0.00000 2 3 5 Open shell symmetry types 1 A2 iele = 1 2 A1 iele = 1 Use only configuration of type A2 MS2 = 2 SDGN = 3 NumAlpha = 2 List of determinants found 1: 1.00000 0.00000 1 3 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 3 Each irreducable representation is present the number of times indicated A2 ( 1) representation A2 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 3 Direct product basis set Direct product basis function 1: -0.81650 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 26 2: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 25 3: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 25 Open shell symmetry types 1 A1 iele = 1 Use only configuration of type A1 MS2 = 1 SDGN = 2 NumAlpha = 1 List of determinants found 1: 1.00000 0.00000 1 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 Each irreducable representation is present the number of times indicated A1 ( 1) representation A1 component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Time Now = 0.8134 Delta time = 0.0013 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.81650 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 26 2: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 25 3: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 25 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.81650 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 26 2: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 25 3: 0.40825 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 25 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 3 Symmetry of target = 2 Symmetry of total states = 4 Total symmetry component = 1 Cont Target Component Comp 1 1 0.10000000E+01 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 One electron matrix elements between initial and final states 1: 1.224744871 0.000000000 < 21| 25> Reduced formula list 1 11 1 0.1224744871E+01 Time Now = 0.8138 Delta time = 0.0004 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 1 Symmetry of the continuum orbital (iContSym) = 3 or B1 Symmetry of total final state (iTotalSym) = 4 or B2 Symmetry of the initial state (iInitSym) = 1 or A1 Symmetry of the ionized target state (iTargSym) = 2 or A2 List of unique symmetry types In the product of the symmetry types A1 A1 Each irreducable representation is present the number of times indicated A1 ( 1) In the product of the symmetry types A1 A1 Each irreducable representation is present the number of times indicated A1 ( 1) In the product of the symmetry types A1 A2 Each irreducable representation is present the number of times indicated A2 ( 1) Unique dipole matrix type 1 Dipole symmetry type =A1 Final state symmetry type = A1 Target sym =A2 Continuum type =A2 In the product of the symmetry types A1 B1 Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types A1 B2 Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types B1 A1 Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B1 A1 Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B1 A2 Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types B1 B1 Each irreducable representation is present the number of times indicated A1 ( 1) In the product of the symmetry types B1 B2 Each irreducable representation is present the number of times indicated A2 ( 1) Unique dipole matrix type 2 Dipole symmetry type =B1 Final state symmetry type = B1 Target sym =A2 Continuum type =B2 In the product of the symmetry types B2 A1 Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types B2 A1 Each irreducable representation is present the number of times indicated B2 ( 1) In the product of the symmetry types B2 A2 Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B2 B1 Each irreducable representation is present the number of times indicated A2 ( 1) Unique dipole matrix type 3 Dipole symmetry type =B2 Final state symmetry type = B2 Target sym =A2 Continuum type =B1 In the product of the symmetry types B2 B2 Each irreducable representation is present the number of times indicated A1 ( 1) In the product of the symmetry types A1 A1 Each irreducable representation is present the number of times indicated A1 ( 1) In the product of the symmetry types B1 A1 Each irreducable representation is present the number of times indicated B1 ( 1) In the product of the symmetry types B2 A1 Each irreducable representation is present the number of times indicated B2 ( 1) Irreducible representation containing the dipole operator is B2 Number of different dipole operators in this representation is 1 In the product of the symmetry types B2 A1 Each irreducable representation is present the number of times indicated B2 ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 1.00000000 0.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 11 Coef = 1.2247448710 Symmetry type to write out (SymTyp) =B1 Time Now = 7.0988 Delta time = 6.2850 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 22.00000000 Time Now = 7.1104 Delta time = 0.0115 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.22000000E+02 facnorm = 0.10000000E+01 Time Now = 7.1398 Delta time = 0.0294 Electronic part Time Now = 7.1415 Delta time = 0.0017 End StPot + Command PhIon + 5.0 10.0 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.16300000E+02 eV Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU) Time Now = 7.1592 Delta time = 0.0177 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = B1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 63 Number of partial waves (np) = 59 Number of asymptotic solutions on the right (NAsymR) = 36 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 49 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 49 Time Now = 7.1672 Delta time = 0.0079 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) = -0.49960036E-15 Asymp Coef = -0.16113219E-10 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.73321578E-03 Asymp Moment = 0.11387976E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.12085597E-02 Asymp Moment = -0.18356245E+00 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.19932115E-02 Asymp Moment = -0.30273952E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.94093259E-18 i = 2 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.97135905E-18 i = 3 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.10311830E-17 i = 4 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.11183646E-17 For potential 3 Number of asymptotic regions = 109 Final point in integration = 0.24146066E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 18.5316 Delta time = 11.3645 End SolveHomo Final Dipole matrix ROW 1 (-0.11849264E+00,-0.17586037E+00) ( 0.88659548E+00,-0.98915642E-01) (-0.19749911E+00, 0.25173860E+00) (-0.22934998E-01, 0.30492078E-01) ( 0.48408337E-02, 0.88025731E-02) ( 0.12424126E-01, 0.15194710E-02) ( 0.50883076E-01,-0.15209722E-01) ( 0.20122248E-01,-0.61533879E-02) ( 0.59767357E-02,-0.18240524E-02) (-0.22989685E-02,-0.24855082E-04) (-0.17020849E-02, 0.15837678E-03) (-0.57320625E-03, 0.98862944E-04) (-0.13395391E-02, 0.37656712E-03) (-0.54578557E-03, 0.20607093E-03) (-0.24340214E-03, 0.10914222E-03) (-0.69283768E-04, 0.34307759E-04) ( 0.47786966E-04,-0.84517759E-05) ( 0.36281165E-04,-0.10548844E-04) ( 0.21184784E-04,-0.80258999E-05) ( 0.69127943E-05,-0.28874976E-05) ( 0.14701046E-04,-0.41649182E-05) ( 0.57854459E-05,-0.24609006E-05) ( 0.26850770E-05,-0.14234418E-05) ( 0.12017955E-05,-0.70548972E-06) ( 0.34550348E-06,-0.20761041E-06) (-0.41675549E-06, 0.13711623E-06) (-0.30340305E-06, 0.16008767E-06) (-0.18808347E-06, 0.13618757E-06) (-0.99218177E-07, 0.88156363E-07) (-0.30679215E-07, 0.30292530E-07) (-0.91168340E-07, 0.24533362E-07) (-0.34719461E-07, 0.14504474E-07) (-0.16214952E-07, 0.79240076E-08) (-0.81032923E-08, 0.36888671E-08) (-0.39371834E-08, 0.14027229E-08) (-0.11975839E-08, 0.33420052E-09) ROW 2 (-0.91585035E-01,-0.75729896E-01) ( 0.54554452E+00,-0.90826682E-01) (-0.23311066E+00, 0.13088991E+00) (-0.34831777E-01, 0.11823975E-01) ( 0.82224949E-02, 0.76469545E-02) ( 0.10594085E-01, 0.12862294E-02) ( 0.37230133E-01,-0.91490935E-02) ( 0.14478872E-01,-0.40548332E-02) ( 0.43690114E-02,-0.12619520E-02) (-0.16239241E-02,-0.13860596E-04) (-0.11917644E-02, 0.12858904E-03) (-0.39446343E-03, 0.77030789E-04) (-0.92564444E-03, 0.23963388E-03) (-0.37694385E-03, 0.13834287E-03) (-0.16900270E-03, 0.74560138E-04) (-0.47910039E-04, 0.23692533E-04) ( 0.31769143E-04,-0.60383558E-05) ( 0.23971350E-04,-0.77055079E-05) ( 0.13902601E-04,-0.59029055E-05) ( 0.45367201E-05,-0.21250490E-05) ( 0.98990722E-05,-0.26996787E-05) ( 0.39225706E-05,-0.16478966E-05) ( 0.18405582E-05,-0.96283258E-06) ( 0.83341617E-06,-0.48004406E-06) ( 0.24217451E-06,-0.14122798E-06) (-0.27106928E-06, 0.94881449E-07) (-0.19645670E-06, 0.11189064E-06) (-0.12091037E-06, 0.95542875E-07) (-0.63309023E-07, 0.61936401E-07) (-0.19456441E-07, 0.21314276E-07) (-0.60482277E-07, 0.16062530E-07) (-0.23321824E-07, 0.97222670E-08) (-0.11080040E-07, 0.53748634E-08) (-0.56473159E-08, 0.25382631E-08) (-0.27897219E-08, 0.98544030E-09) (-0.85554073E-09, 0.24081696E-09) MaxIter = 7 c.s. = 1.34298678 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.55965689E-08 Time Now = 30.3845 Delta time = 11.8529 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.16300000E+02 eV Do E = 0.10000000E+02 eV ( 0.36749326E+00 AU) Time Now = 30.4099 Delta time = 0.0254 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) = B1 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 11 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 63 Number of partial waves (np) = 59 Number of asymptotic solutions on the right (NAsymR) = 36 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 49 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 11 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 49 Time Now = 30.4170 Delta time = 0.0071 Energy independent setup Compute solution for E = 10.0000000000 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) = -0.49960036E-15 Asymp Coef = -0.16113219E-10 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = -0.73321578E-03 Asymp Moment = 0.11387976E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.12085597E-02 Asymp Moment = -0.18356245E+00 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.19932115E-02 Asymp Moment = -0.30273952E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.78768138E-19 i = 2 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.62166118E-19 i = 3 exps = -0.44351785E+02 -0.20000000E+01 stpote = -0.29425610E-19 i = 4 exps = -0.44351785E+02 -0.20000000E+01 stpote = 0.18515819E-19 For potential 3 Number of asymptotic regions = 121 Final point in integration = 0.19165860E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 41.8754 Delta time = 11.4585 End SolveHomo Final Dipole matrix ROW 1 (-0.19710192E+00,-0.12184731E+00) ( 0.61329973E+00,-0.24355933E+00) (-0.28679372E+00, 0.16831436E+00) (-0.51245108E-01,-0.32007683E-02) ( 0.36858250E-01, 0.21500873E-01) ( 0.23177122E-01, 0.86179414E-03) ( 0.12315502E+00,-0.28412521E-01) ( 0.48164669E-01,-0.12448178E-01) ( 0.14105570E-01,-0.41028140E-02) (-0.91242762E-02, 0.15634214E-03) (-0.61544979E-02, 0.65443991E-03) (-0.20516296E-02, 0.30108745E-03) (-0.63225402E-02, 0.14936931E-02) (-0.26007829E-02, 0.81346633E-03) (-0.11889729E-02, 0.43053904E-03) (-0.34650044E-03, 0.13323370E-03) ( 0.34929148E-03,-0.62491218E-04) ( 0.25672211E-03,-0.70778611E-04) ( 0.14874521E-03,-0.51167492E-04) ( 0.48426081E-04,-0.18314877E-04) ( 0.13659113E-03,-0.33525505E-04) ( 0.54971504E-04,-0.19046760E-04) ( 0.26628558E-04,-0.10942362E-04) ( 0.12479760E-04,-0.54895875E-05) ( 0.36929281E-05,-0.16486373E-05) (-0.59667211E-05, 0.17858990E-05) (-0.43738187E-05, 0.19689753E-05) (-0.27763547E-05, 0.16280373E-05) (-0.15040631E-05, 0.10417665E-05) (-0.47305874E-06, 0.35594958E-06) (-0.16699409E-05, 0.40456323E-06) (-0.65380375E-06, 0.22432039E-06) (-0.32008095E-06, 0.12138629E-06) (-0.16766729E-06, 0.58380266E-07) (-0.83937136E-07, 0.23914377E-07) (-0.25820548E-07, 0.61644910E-08) ROW 2 (-0.16564257E+00,-0.83534343E-01) ( 0.46616990E+00,-0.20451912E+00) (-0.27420317E+00, 0.10813996E+00) (-0.44176833E-01,-0.84865517E-02) ( 0.28463887E-01, 0.18776635E-01) ( 0.19536261E-01, 0.10263836E-02) ( 0.93579940E-01,-0.20855267E-01) ( 0.36589011E-01,-0.94588326E-02) ( 0.10990070E-01,-0.31758040E-02) (-0.66834769E-02, 0.58183572E-04) (-0.45660307E-02, 0.48628896E-03) (-0.15039878E-02, 0.23176252E-03) (-0.46218337E-02, 0.11222454E-02) (-0.19215448E-02, 0.61851282E-03) (-0.88697441E-03, 0.32928134E-03) (-0.25780756E-03, 0.10273766E-03) ( 0.24998636E-03,-0.45803080E-04) ( 0.18610076E-03,-0.52817754E-04) ( 0.10866046E-03,-0.38549451E-04) ( 0.35644381E-04,-0.13806946E-04) ( 0.97652813E-04,-0.25288657E-04) ( 0.39839532E-04,-0.14395987E-04) ( 0.19516838E-04,-0.83108691E-05) ( 0.92155265E-05,-0.41942939E-05) ( 0.27437035E-05,-0.12604501E-05) (-0.42294096E-05, 0.13091539E-05) (-0.31564324E-05, 0.14504895E-05) (-0.20345786E-05, 0.12059276E-05) (-0.11153066E-05, 0.77476036E-06) (-0.35278909E-06, 0.26553872E-06) (-0.11766576E-05, 0.30585121E-06) (-0.46694171E-06, 0.16933592E-06) (-0.23045633E-06, 0.92542118E-07) (-0.12092976E-06, 0.45294281E-07) (-0.60397916E-07, 0.18988444E-07) (-0.18522101E-07, 0.50075752E-08) MaxIter = 7 c.s. = 1.01842730 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.44143803E-08 Time Now = 53.8429 Delta time = 11.9674 End ScatStab + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 53.8436 Delta time = 0.0007 End CnvIdy Found 2 energies : 5.00000000 10.00000000 List of matrix element types found Number = 1 1 Cont Sym B1 Targ Sym A2 Total Sym B2 Keeping 2 energies : 5.00000000 10.00000000 Time Now = 53.8436 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 13.5920 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 18.5920 0.11090861E+01 23.5920 0.92552178E+00 Sigma MIXED at all energies Eng 18.5920 0.10264852E+01 23.5920 0.84548157E+00 Sigma VELOCITY at all energies Eng 18.5920 0.98915546E+00 23.5920 0.77966941E+00 Beta LENGTH at all energies Eng 18.5920 -0.39415316E+00 23.5920 -0.26675817E+00 Beta MIXED at all energies Eng 18.5920 -0.35352981E+00 23.5920 -0.24787817E+00 Beta VELOCITY at all energies Eng 18.5920 -0.30524632E+00 23.5920 -0.22618178E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 18.5920 1.1091 1.0265 0.9892 -0.3942 -0.3535 -0.3052 EPhi 23.5920 0.9255 0.8455 0.7797 -0.2668 -0.2479 -0.2262 Time Now = 53.8518 Delta time = 0.0081 End CrossSection Time Now = 53.8521 Delta time = 0.0003 Finalize