Execution on n0151.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 17:34:41.623 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test14 # # script for SF6 photoionization test run using G03 output for orbitals # Label 'SF6 core ionization' LMax 15 # maximum l to be used for wave functions LMaxI 40 # maximum l value used to determine numerical angular grids EMax 100.0 # EMax, maximum asymptotic energy in eV OrbOcc # occupation of the orbital groups of target 1 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6 ScatSym 'T1U' # Scattering symmetry of total final state ScatContSym 'T1U' # Scattering symmetry of continuum electron SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'A1G' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy InitSym 'A1G' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit # Orbital occupation of initial state 2 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6 ScatEng 0.1 60.0 90.0 # list of scattering energies FegeEng 2490. # Energy correction used in the fege potential IPot 2490. # IPot, ionization potential Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test14.g03' 'gaussian' FileName 'MatrixElements' 'test14.idy' 'REWIND' FileName 'PlotData' 'test14.dat' 'REWIND' GetBlms ExpOrb GenFormPhIon DipoleOp GetPot PhIon GetCro # + End of input reached + Data Record Label - 'SF6 core ionization' + Data Record LMax - 15 + Data Record LMaxI - 40 + Data Record EMax - 100.0 + Data Record OrbOcc - 1 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6 + Data Record ScatSym - 'T1U' + Data Record ScatContSym - 'T1U' + Data Record SpinDeg - 1 + Data Record TargSym - 'A1G' + Data Record TargSpinDeg - 2 + Data Record InitSym - 'A1G' + Data Record InitSpinDeg - 1 + Data Record OrbOccInit - 2 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6 + Data Record ScatEng - 0.1 60.0 90.0 + Data Record FegeEng - 2490. + Data Record IPot - 2490. + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test14.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 = # RHF/6-311G(2D,2P) 6D 10F SCF=TIGHT GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 35 number already selected 0 Number of orbitals selected is 35 Highest orbital read in is = 35 Time Now = 0.0154 Delta time = 0.0154 End GaussianCnv Atoms found 7 Coordinates in Angstroms Z = 16 ZS = 16 r = 0.0000000000 0.0000000000 0.0000000000 Z = 9 ZS = 9 r = 0.0000000000 0.0000000000 1.5602260000 Z = 9 ZS = 9 r = 0.0000000000 1.5602260000 0.0000000000 Z = 9 ZS = 9 r = -1.5602260000 0.0000000000 0.0000000000 Z = 9 ZS = 9 r = 1.5602260000 0.0000000000 0.0000000000 Z = 9 ZS = 9 r = 0.0000000000 -1.5602260000 0.0000000000 Z = 9 ZS = 9 r = 0.0000000000 0.0000000000 -1.5602260000 Maximum distance from expansion center is 1.5602260000 + Command FileName + 'MatrixElements' 'test14.idy' 'REWIND' Opening file test14.idy at position REWIND + Command FileName + 'PlotData' 'test14.dat' 'REWIND' Opening file test14.dat at position REWIND + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group Oh Reduce angular grid using nthd = 2 nphid = 4 Found point group for abelian subgroup D2h Time Now = 0.0362 Delta time = 0.0208 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 9 1.56023 9 1.56023 2 0.00000 1.00000 0.00000 9 1.56023 9 1.56023 3 -1.00000 0.00000 0.00000 9 1.56023 9 1.56023 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 1.00000 0.00000 0.00000 3 0.00000 1.00000 0.00000 Computed default value of LMaxA = 15 Determining angular grid in GetAxMax LMax = 15 LMaxA = 15 LMaxAb = 30 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 For axis 2 mvals: -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 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 Oh LMax 15 The dimension of each irreducable representation is A1G ( 1) A2G ( 1) EG ( 2) T1G ( 3) T2G ( 3) A1U ( 1) A2U ( 1) EU ( 2) T1U ( 3) T2U ( 3) Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 16 19 24 2 4 3 5 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1G 1 1 8 1 1 1 1 1 1 1 A2G 1 2 4 1 1 1 1 1 1 1 EG 1 3 12 1 1 1 1 1 1 1 EG 2 4 12 1 1 1 1 1 1 1 T1G 1 5 12 -1 -1 1 1 -1 -1 1 T1G 2 6 12 -1 1 -1 1 -1 1 -1 T1G 3 7 12 1 -1 -1 1 1 -1 -1 T2G 1 8 16 -1 -1 1 1 -1 -1 1 T2G 2 9 16 -1 1 -1 1 -1 1 -1 T2G 3 10 16 1 -1 -1 1 1 -1 -1 A1U 1 11 3 1 1 1 -1 -1 -1 -1 A2U 1 12 7 1 1 1 -1 -1 -1 -1 EU 1 13 9 1 1 1 -1 -1 -1 -1 EU 2 14 9 1 1 1 -1 -1 -1 -1 T1U 1 15 20 -1 -1 1 -1 1 1 -1 T1U 2 16 20 -1 1 -1 -1 1 -1 1 T1U 3 17 20 1 -1 -1 -1 -1 1 1 T2U 1 18 16 -1 -1 1 -1 1 1 -1 T2U 2 19 16 -1 1 -1 -1 1 -1 1 T2U 3 20 16 1 -1 -1 -1 -1 1 1 Time Now = 0.3728 Delta time = 0.3366 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1G 1 0( 1) 1( 1) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 5) 11( 5) 12( 7) 13( 7) 14( 8) 15( 8) A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) EG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) EG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) T1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) 12( 9) 13( 9) 14( 12) 15( 12) T1G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) 12( 9) 13( 9) 14( 12) 15( 12) T1G 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) 12( 9) 13( 9) 14( 12) 15( 12) T2G 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 4) 7( 4) 8( 6) 9( 6) 10( 9) 11( 9) 12( 12) 13( 12) 14( 16) 15( 16) T2G 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 4) 7( 4) 8( 6) 9( 6) 10( 9) 11( 9) 12( 12) 13( 12) 14( 16) 15( 16) T2G 3 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 4) 7( 4) 8( 6) 9( 6) 10( 9) 11( 9) 12( 12) 13( 12) 14( 16) 15( 16) A1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 1) 10( 1) 11( 1) 12( 1) 13( 2) 14( 2) 15( 3) A2U 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) 12( 4) 13( 5) 14( 5) 15( 7) EU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) EU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) T1U 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 4) 6( 4) 7( 6) 8( 6) 9( 9) 10( 9) 11( 12) 12( 12) 13( 16) 14( 16) 15( 20) T1U 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 4) 6( 4) 7( 6) 8( 6) 9( 9) 10( 9) 11( 12) 12( 12) 13( 16) 14( 16) 15( 20) T1U 3 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 4) 6( 4) 7( 6) 8( 6) 9( 9) 10( 9) 11( 12) 12( 12) 13( 16) 14( 16) 15( 20) T2U 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) 12( 9) 13( 12) 14( 12) 15( 16) T2U 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) 12( 9) 13( 12) 14( 12) 15( 16) T2U 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) 12( 9) 13( 12) 14( 12) 15( 16) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 30 The dimension of each irreducable representation is AG ( 1) B1G ( 1) B2G ( 1) B3G ( 1) AU ( 1) B1U ( 1) B2U ( 1) B3U ( 1) Abelian axes 1 1.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 3 0.000000 0.000000 1.000000 Symmetry operation directions 1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3 2 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 4 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3 6 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 8 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3 irep = 1 sym =AG 1 eigs = 1 1 1 1 1 1 1 1 irep = 2 sym =B1G 1 eigs = 1 -1 -1 1 1 -1 -1 1 irep = 3 sym =B2G 1 eigs = 1 1 -1 -1 1 1 -1 -1 irep = 4 sym =B3G 1 eigs = 1 -1 1 -1 1 -1 1 -1 irep = 5 sym =AU 1 eigs = 1 1 1 1 -1 -1 -1 -1 irep = 6 sym =B1U 1 eigs = 1 -1 -1 1 -1 1 1 -1 irep = 7 sym =B2U 1 eigs = 1 1 -1 -1 -1 -1 1 1 irep = 8 sym =B3U 1 eigs = 1 -1 1 -1 -1 1 -1 1 Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 2 3 4 5 6 7 8 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group AG 1 1 136 1 1 1 1 1 1 1 B1G 1 2 120 -1 -1 1 1 -1 -1 1 B2G 1 3 120 1 -1 -1 1 1 -1 -1 B3G 1 4 120 -1 1 -1 1 -1 1 -1 AU 1 5 105 1 1 1 -1 -1 -1 -1 B1U 1 6 120 -1 -1 1 -1 1 1 -1 B2U 1 7 120 1 -1 -1 -1 -1 1 1 B3U 1 8 120 -1 1 -1 -1 1 -1 1 Time Now = 0.3777 Delta time = 0.0049 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 7.6821016117 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 7.68210 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) = 100.00000 eV Maximum step size (MaxStep) = 7.68210 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.93413E+05 2 Center at = 1.56023 Angs Alpha Max = 0.24300E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.17314E-03 0.00139 2 8 16 0.18458E-03 0.00286 3 8 24 0.22753E-03 0.00468 4 8 32 0.34522E-03 0.00744 5 8 40 0.54886E-03 0.01183 6 8 48 0.87261E-03 0.01882 7 8 56 0.13873E-02 0.02991 8 8 64 0.22057E-02 0.04756 9 8 72 0.35067E-02 0.07561 10 8 80 0.55752E-02 0.12021 11 8 88 0.88638E-02 0.19112 12 8 96 0.14092E-01 0.30386 13 8 104 0.19060E-01 0.45635 14 8 112 0.20002E-01 0.61636 15 8 120 0.18519E-01 0.76451 16 8 128 0.17538E-01 0.90481 17 8 136 0.16840E-01 1.03953 18 8 144 0.16840E-01 1.17425 19 8 152 0.16901E-01 1.30946 20 8 160 0.11421E-01 1.40083 21 8 168 0.72598E-02 1.45891 22 8 176 0.46146E-02 1.49582 23 8 184 0.29332E-02 1.51929 24 8 192 0.18645E-02 1.53420 25 8 200 0.11851E-02 1.54369 26 8 208 0.75332E-03 1.54971 27 8 216 0.48738E-03 1.55361 28 8 224 0.37814E-03 1.55664 29 8 232 0.34156E-03 1.55937 30 8 240 0.10710E-03 1.56023 31 8 248 0.33947E-03 1.56294 32 8 256 0.36190E-03 1.56584 33 8 264 0.44612E-03 1.56941 34 8 272 0.67686E-03 1.57482 35 8 280 0.10761E-02 1.58343 36 8 288 0.17109E-02 1.59712 37 8 296 0.27201E-02 1.61888 38 8 304 0.43245E-02 1.65347 39 8 312 0.68754E-02 1.70848 40 8 320 0.10931E-01 1.79593 41 8 328 0.17067E-01 1.93246 42 8 336 0.17089E-01 2.06917 43 8 344 0.17109E-01 2.20604 44 8 352 0.18697E-01 2.35562 45 8 360 0.20474E-01 2.51942 46 8 368 0.22174E-01 2.69681 47 8 376 0.23795E-01 2.88716 48 8 384 0.25338E-01 3.08987 49 8 392 0.26805E-01 3.30431 50 8 400 0.28198E-01 3.52989 51 8 408 0.29519E-01 3.76605 52 8 416 0.30772E-01 4.01222 53 8 424 0.31958E-01 4.26789 54 8 432 0.33081E-01 4.53254 55 8 440 0.34145E-01 4.80569 56 8 448 0.35151E-01 5.08691 57 8 456 0.36104E-01 5.37574 58 8 464 0.37006E-01 5.67179 59 8 472 0.37861E-01 5.97468 60 8 480 0.38670E-01 6.28404 61 8 488 0.39437E-01 6.59954 62 8 496 0.40164E-01 6.92085 63 8 504 0.40853E-01 7.24767 64 8 512 0.41508E-01 7.57973 65 8 520 0.12796E-01 7.68210 Time Now = 0.4160 Delta time = 0.0383 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) = 15 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 100.00000 Print flag (iprnfg) = 0 lmasymtyts = 14 Actual value of lmasym found = 15 Number of regions of the same l expansion (NAngReg) = 9 Angular regions 1 L = 2 from ( 1) 0.00017 to ( 7) 0.00121 2 L = 5 from ( 8) 0.00139 to ( 23) 0.00445 3 L = 6 from ( 24) 0.00468 to ( 31) 0.00710 4 L = 7 from ( 32) 0.00744 to ( 47) 0.01794 5 L = 8 from ( 48) 0.01882 to ( 55) 0.02853 6 L = 10 from ( 56) 0.02991 to ( 63) 0.04535 7 L = 11 from ( 64) 0.04756 to ( 71) 0.07211 8 L = 13 from ( 72) 0.07561 to ( 79) 0.11464 9 L = 15 from ( 80) 0.12021 to ( 520) 7.68210 There are 1 angular regions for computing spherical harmonics 1 lval = 15 Maximum number of processors is 64 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 80 Proc id = 1 Last grid point = 104 Proc id = 2 Last grid point = 128 Proc id = 3 Last grid point = 152 Proc id = 4 Last grid point = 168 Proc id = 5 Last grid point = 192 Proc id = 6 Last grid point = 216 Proc id = 7 Last grid point = 240 Proc id = 8 Last grid point = 264 Proc id = 9 Last grid point = 288 Proc id = 10 Last grid point = 312 Proc id = 11 Last grid point = 336 Proc id = 12 Last grid point = 360 Proc id = 13 Last grid point = 384 Proc id = 14 Last grid point = 408 Proc id = 15 Last grid point = 432 Proc id = 16 Last grid point = 456 Proc id = 17 Last grid point = 480 Proc id = 18 Last grid point = 504 Proc id = 19 Last grid point = 520 Time Now = 0.4304 Delta time = 0.0143 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -92.447865 A1G 1 at max irg = 56 r = 0.02991 2 Orig 2 Eng = -26.385593 EG 1 at max irg = 240 r = 1.56023 3 Orig 3 Eng = -26.385593 EG 2 at max irg = 240 r = 1.56023 4 Orig 4 Eng = -26.385568 T1U 1 at max irg = 240 r = 1.56023 5 Orig 5 Eng = -26.385568 T1U 2 at max irg = 240 r = 1.56023 6 Orig 6 Eng = -26.385568 T1U 3 at max irg = 240 r = 1.56023 7 Orig 7 Eng = -26.385523 A1G 1 at max irg = 240 r = 1.56023 8 Orig 8 Eng = -9.388747 A1G 1 at max irg = 88 r = 0.19112 9 Orig 9 Eng = -7.077915 T1U 1 at max irg = 88 r = 0.19112 10 Orig 10 Eng = -7.077915 T1U 2 at max irg = 88 r = 0.19112 11 Orig 11 Eng = -7.077915 T1U 3 at max irg = 88 r = 0.19112 12 Orig 12 Eng = -1.843564 A1G 1 at max irg = 160 r = 1.40083 13 Orig 13 Eng = -1.710841 T1U 1 at max irg = 232 r = 1.55937 14 Orig 14 Eng = -1.710841 T1U 2 at max irg = 232 r = 1.55937 15 Orig 15 Eng = -1.710841 T1U 3 at max irg = 232 r = 1.55937 16 Orig 16 Eng = -1.655936 EG 1 at max irg = 240 r = 1.56023 17 Orig 17 Eng = -1.655936 EG 2 at max irg = 240 r = 1.56023 18 Orig 18 Eng = -1.099954 A1G 1 at max irg = 320 r = 1.79593 19 Orig 19 Eng = -0.924335 T1U 1 at max irg = 320 r = 1.79593 20 Orig 20 Eng = -0.924335 T1U 2 at max irg = 320 r = 1.79593 21 Orig 21 Eng = -0.924335 T1U 3 at max irg = 320 r = 1.79593 22 Orig 22 Eng = -0.831327 T2G 1 at max irg = 280 r = 1.58343 23 Orig 23 Eng = -0.831327 T2G 2 at max irg = 280 r = 1.58343 24 Orig 24 Eng = -0.831327 T2G 3 at max irg = 280 r = 1.58343 25 Orig 25 Eng = -0.737660 EG 1 at max irg = 320 r = 1.79593 26 Orig 26 Eng = -0.737660 EG 2 at max irg = 320 r = 1.79593 27 Orig 27 Eng = -0.724814 T2U 1 at max irg = 280 r = 1.58343 28 Orig 28 Eng = -0.724814 T2U 2 at max irg = 280 r = 1.58343 29 Orig 29 Eng = -0.724814 T2U 3 at max irg = 280 r = 1.58343 30 Orig 30 Eng = -0.712046 T1U 1 at max irg = 296 r = 1.61888 31 Orig 31 Eng = -0.712046 T1U 2 at max irg = 296 r = 1.61888 32 Orig 32 Eng = -0.712046 T1U 3 at max irg = 296 r = 1.61888 33 Orig 33 Eng = -0.677520 T1G 1 at max irg = 280 r = 1.58343 34 Orig 34 Eng = -0.677520 T1G 2 at max irg = 280 r = 1.58343 35 Orig 35 Eng = -0.677520 T1G 3 at max irg = 280 r = 1.58343 Rotation coefficients for orbital 1 grp = 1 A1G 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 EG 1 1 -0.1769665647 2 0.9842168638 Rotation coefficients for orbital 3 grp = 2 EG 2 1 0.9842168638 2 0.1769665647 Rotation coefficients for orbital 4 grp = 3 T1U 1 1 -0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 5 grp = 3 T1U 2 1 -1.0000000000 2 -0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 6 grp = 3 T1U 3 1 -0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 7 grp = 4 A1G 1 1 1.0000000000 Rotation coefficients for orbital 8 grp = 5 A1G 1 1 1.0000000000 Rotation coefficients for orbital 9 grp = 6 T1U 1 1 -0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 10 grp = 6 T1U 2 1 -0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 11 grp = 6 T1U 3 1 1.0000000000 2 0.0000000000 3 0.0000000000 Rotation coefficients for orbital 12 grp = 7 A1G 1 1 1.0000000000 Rotation coefficients for orbital 13 grp = 8 T1U 1 1 0.0000000000 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 14 grp = 8 T1U 2 1 -1.0000000000 2 0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 15 grp = 8 T1U 3 1 -0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 16 grp = 9 EG 1 1 0.5002934503 2 0.8658559139 Rotation coefficients for orbital 17 grp = 9 EG 2 1 -0.8658559139 2 0.5002934503 Rotation coefficients for orbital 18 grp = 10 A1G 1 1 1.0000000000 Rotation coefficients for orbital 19 grp = 11 T1U 1 1 -0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 20 grp = 11 T1U 2 1 -0.0000000000 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 21 grp = 11 T1U 3 1 1.0000000000 2 0.0000000000 3 0.0000000000 Rotation coefficients for orbital 22 grp = 12 T2G 1 1 -0.0000000000 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 23 grp = 12 T2G 2 1 0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 24 grp = 12 T2G 3 1 1.0000000000 2 0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 25 grp = 13 EG 1 1 -0.1633372263 2 0.9865702968 Rotation coefficients for orbital 26 grp = 13 EG 2 1 -0.9865702968 2 -0.1633372263 Rotation coefficients for orbital 27 grp = 14 T2U 1 1 0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 28 grp = 14 T2U 2 1 0.0000000000 2 -1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 29 grp = 14 T2U 3 1 -1.0000000000 2 -0.0000000000 3 0.0000000000 Rotation coefficients for orbital 30 grp = 15 T1U 1 1 -0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 31 grp = 15 T1U 2 1 1.0000000000 2 -0.0000000000 3 0.0000000000 Rotation coefficients for orbital 32 grp = 15 T1U 3 1 0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 33 grp = 16 T1G 1 1 0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 34 grp = 16 T1G 2 1 -1.0000000000 2 0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 35 grp = 16 T1G 3 1 0.0000000000 2 0.0000000000 3 -1.0000000000 Number of orbital groups and degeneracis are 16 1 2 3 1 1 3 1 3 2 1 3 3 2 3 3 3 Number of orbital groups and number of electrons when fully occupied 16 2 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6 Time Now = 0.6951 Delta time = 0.2648 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 16 Orbital 1 of A1G 1 symmetry normalization integral = 0.99999999 Orbital 2 of EG 1 symmetry normalization integral = 0.55843502 Orbital 3 of T1U 1 symmetry normalization integral = 0.58773011 Orbital 4 of A1G 1 symmetry normalization integral = 0.53527419 Orbital 5 of A1G 1 symmetry normalization integral = 0.99999991 Orbital 6 of T1U 1 symmetry normalization integral = 0.99999985 Orbital 7 of A1G 1 symmetry normalization integral = 0.96812200 Orbital 8 of T1U 1 symmetry normalization integral = 0.96361789 Orbital 9 of EG 1 symmetry normalization integral = 0.95603090 Orbital 10 of A1G 1 symmetry normalization integral = 0.98514732 Orbital 11 of T1U 1 symmetry normalization integral = 0.99135487 Orbital 12 of T2G 1 symmetry normalization integral = 0.98380448 Orbital 13 of EG 1 symmetry normalization integral = 0.99404941 Orbital 14 of T2U 1 symmetry normalization integral = 0.98304625 Orbital 15 of T1U 1 symmetry normalization integral = 0.98575827 Orbital 16 of T1G 1 symmetry normalization integral = 0.97340206 Time Now = 1.3856 Delta time = 0.6905 End ExpOrb + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 16 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - A1G 1 Set 2 has degeneracy 2 Orbital 1 is num 2 type = 3 name - EG 1 Orbital 2 is num 3 type = 4 name - EG 2 Set 3 has degeneracy 3 Orbital 1 is num 4 type = 15 name - T1U 1 Orbital 2 is num 5 type = 16 name - T1U 2 Orbital 3 is num 6 type = 17 name - T1U 3 Set 4 has degeneracy 1 Orbital 1 is num 7 type = 1 name - A1G 1 Set 5 has degeneracy 1 Orbital 1 is num 8 type = 1 name - A1G 1 Set 6 has degeneracy 3 Orbital 1 is num 9 type = 15 name - T1U 1 Orbital 2 is num 10 type = 16 name - T1U 2 Orbital 3 is num 11 type = 17 name - T1U 3 Set 7 has degeneracy 1 Orbital 1 is num 12 type = 1 name - A1G 1 Set 8 has degeneracy 3 Orbital 1 is num 13 type = 15 name - T1U 1 Orbital 2 is num 14 type = 16 name - T1U 2 Orbital 3 is num 15 type = 17 name - T1U 3 Set 9 has degeneracy 2 Orbital 1 is num 16 type = 3 name - EG 1 Orbital 2 is num 17 type = 4 name - EG 2 Set 10 has degeneracy 1 Orbital 1 is num 18 type = 1 name - A1G 1 Set 11 has degeneracy 3 Orbital 1 is num 19 type = 15 name - T1U 1 Orbital 2 is num 20 type = 16 name - T1U 2 Orbital 3 is num 21 type = 17 name - T1U 3 Set 12 has degeneracy 3 Orbital 1 is num 22 type = 8 name - T2G 1 Orbital 2 is num 23 type = 9 name - T2G 2 Orbital 3 is num 24 type = 10 name - T2G 3 Set 13 has degeneracy 2 Orbital 1 is num 25 type = 3 name - EG 1 Orbital 2 is num 26 type = 4 name - EG 2 Set 14 has degeneracy 3 Orbital 1 is num 27 type = 18 name - T2U 1 Orbital 2 is num 28 type = 19 name - T2U 2 Orbital 3 is num 29 type = 20 name - T2U 3 Set 15 has degeneracy 3 Orbital 1 is num 30 type = 15 name - T1U 1 Orbital 2 is num 31 type = 16 name - T1U 2 Orbital 3 is num 32 type = 17 name - T1U 3 Set 16 has degeneracy 3 Orbital 1 is num 33 type = 5 name - T1G 1 Orbital 2 is num 34 type = 6 name - T1G 2 Orbital 3 is num 35 type = 7 name - T1G 3 Orbital occupations by degenerate group 1 A1G occ = 1 2 EG occ = 4 3 T1U occ = 6 4 A1G occ = 2 5 A1G occ = 2 6 T1U occ = 6 7 A1G occ = 2 8 T1U occ = 6 9 EG occ = 4 10 A1G occ = 2 11 T1U occ = 6 12 T2G occ = 6 13 EG occ = 4 14 T2U occ = 6 15 T1U occ = 6 16 T1G occ = 6 The dimension of each irreducable representation is A1G ( 1) A2G ( 1) EG ( 2) T1G ( 3) T2G ( 3) A1U ( 1) A2U ( 1) EU ( 2) T1U ( 3) T2U ( 3) Symmetry of the continuum orbital is T1U Symmetry of the total state is T1U Spin degeneracy of the total state is = 1 Symmetry of the target state is A1G Spin degeneracy of the target state is = 2 Symmetry of the initial state is A1G Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 A1G occ = 2 2 EG occ = 4 3 T1U occ = 6 4 A1G occ = 2 5 A1G occ = 2 6 T1U occ = 6 7 A1G occ = 2 8 T1U occ = 6 9 EG occ = 4 10 A1G occ = 2 11 T1U occ = 6 12 T2G occ = 6 13 EG occ = 4 14 T2U occ = 6 15 T1U occ = 6 16 T1G occ = 6 Open shell symmetry types 1 A1G iele = 1 Use only configuration of type A1G 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 A1G ( 1) representation A1G component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Open shell symmetry types 1 A1G iele = 1 2 T1U iele = 1 Use only configuration of type T1U Each irreducable representation is present the number of times indicated T1U ( 1) representation T1U component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 6 2: 0.70711 0.00000 2 3 representation T1U component 2 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 7 2: 0.70711 0.00000 2 4 representation T1U component 3 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 8 2: 0.70711 0.00000 2 5 Open shell symmetry types 1 A1G iele = 1 Use only configuration of type A1G 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 A1G ( 1) representation A1G component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Direct product basis set Direct product basis function 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 74 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Direct product basis function 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 75 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 Direct product basis function 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 76 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 73 Closed shell target Time Now = 1.3885 Delta time = 0.0028 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 74 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Configuration 2 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 75 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 Configuration 3 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 76 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 73 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 74 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Direct product Configuration Cont sym = 2 Targ sym = 1 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 75 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 Direct product Configuration Cont sym = 3 Targ sym = 1 1: -0.70711 0.00000 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 76 2: 0.70711 0.00000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 73 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 9 Symmetry of target = 1 Symmetry of total states = 9 Total symmetry component = 1 Cont Target Component Comp 1 1 0.10000000E+01 2 0.00000000E+00 3 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 1 0.00000000E+00 2 0.10000000E+01 3 0.00000000E+00 Total symmetry component = 3 Cont Target Component Comp 1 1 0.00000000E+00 2 0.00000000E+00 3 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 One electron matrix elements between initial and final states 1: -1.414213562 0.000000000 < 1| 71> Reduced formula list 1 1 1 -0.1414213562E+01 Time Now = 1.3892 Delta time = 0.0007 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) = 9 or T1U Symmetry of total final state (iTotalSym) = 9 or T1U Symmetry of the initial state (iInitSym) = 1 or A1G Symmetry of the ionized target state (iTargSym) = 1 or A1G List of unique symmetry types In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) In the product of the symmetry types T1U A2G Each irreducable representation is present the number of times indicated T2U ( 1) In the product of the symmetry types T1U EG Each irreducable representation is present the number of times indicated T1U ( 1) T2U ( 1) In the product of the symmetry types T1U T1G Each irreducable representation is present the number of times indicated A1U ( 1) EU ( 1) T1U ( 1) T2U ( 1) In the product of the symmetry types T1U T2G Each irreducable representation is present the number of times indicated A2U ( 1) EU ( 1) T1U ( 1) T2U ( 1) In the product of the symmetry types T1U A1U Each irreducable representation is present the number of times indicated T1G ( 1) In the product of the symmetry types T1U A2U Each irreducable representation is present the number of times indicated T2G ( 1) In the product of the symmetry types T1U EU Each irreducable representation is present the number of times indicated T1G ( 1) T2G ( 1) In the product of the symmetry types T1U T1U Each irreducable representation is present the number of times indicated A1G ( 1) EG ( 1) T1G ( 1) T2G ( 1) Unique dipole matrix type 1 Dipole symmetry type =T1U Final state symmetry type = T1U Target sym =A1G Continuum type =T1U In the product of the symmetry types T1U T2U Each irreducable representation is present the number of times indicated A2G ( 1) EG ( 1) T1G ( 1) T2G ( 1) In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) Irreducible representation containing the dipole operator is T1U Number of different dipole operators in this representation is 1 In the product of the symmetry types T1U A1G Each irreducable representation is present the number of times indicated T1U ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) 3 ( 0.00000000E+00, 0.00000000E+00) Vector of the total symmetry ie = 3 ij = 1 1 ( 0.00000000E+00, 0.00000000E+00) 2 ( 0.00000000E+00, 0.00000000E+00) 3 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 3 goes to Total Sym component 3 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 0.00000000 1.00000000 sym comp = 2 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 3 coefficients = 0.00000000 1.00000000 0.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 1 Coef = -1.4142135620 Symmetry type to write out (SymTyp) =T1U Time Now = 9.1826 Delta time = 7.7934 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 69.00000000 Time Now = 9.1933 Delta time = 0.0107 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.69000000E+02 facnorm = 0.10000000E+01 Time Now = 9.2056 Delta time = 0.0123 Electronic part Time Now = 9.2073 Delta time = 0.0017 End StPot + Command PhIon + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.24900000E+04 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 9.2173 Delta time = 0.0100 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) = T1U 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 13 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 = 65 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 16 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) = 15 Number of partial waves in the asymptotic region (npasym) = 20 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 136 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) = 13 Highest l used at large r (lpasym) = 15 Higest l used in the asymptotic potential (lpzb) = 30 Maximum L used in the homogeneous solution (LMaxHomo) = 15 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 9.2249 Delta time = 0.0076 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 1.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.32196468E-14 Asymp Coef = -0.30512588E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.27755576E-16 Asymp Moment = -0.94612690E-14 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.62450045E-16 Asymp Moment = -0.21287855E-13 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10353285E-03 Asymp Moment = 0.37489523E+01 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.32526065E-18 Asymp Moment = 0.11777776E-13 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12250172E-03 Asymp Moment = 0.44358201E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.58287333E-16 i = 2 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.58287609E-16 i = 3 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.58288118E-16 i = 4 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.58288784E-16 For potential 3 Number of asymptotic regions = 7 Final point in integration = 0.94081469E+02 Angstroms Time Now = 10.8642 Delta time = 1.6393 End SolveHomo Final Dipole matrix ROW 1 (-0.24221381E-02, 0.36165119E-02) (-0.25567912E-02, 0.12728070E-03) ( 0.34835986E-04, 0.35330631E-05) (-0.32366629E-04, 0.12027731E-04) (-0.89723881E-07,-0.10177004E-07) (-0.28676268E-06, 0.77554085E-08) ( 0.39621342E-10,-0.35422289E-11) ( 0.69791026E-10, 0.53366529E-11) (-0.15954008E-09, 0.22391011E-10) (-0.11338151E-13,-0.27162338E-15) (-0.19218862E-13, 0.54828612E-14) (-0.84016926E-13, 0.15298023E-13) ( 0.46049642E-18,-0.57551983E-18) ( 0.60962600E-18,-0.99284241E-19) ( 0.24463114E-18, 0.64136045E-18) (-0.10572032E-16, 0.10906372E-17) ROW 2 (-0.21896063E+00, 0.32682296E+00) (-0.23031357E+00, 0.11567924E-01) ( 0.31992633E-02, 0.31951852E-03) (-0.27900309E-02, 0.10861722E-02) (-0.84346727E-05,-0.90512626E-06) (-0.25642562E-04, 0.69159488E-06) ( 0.38788474E-08,-0.32092053E-09) ( 0.66807078E-08, 0.47311098E-09) (-0.13511503E-07, 0.20005305E-08) (-0.11876206E-11,-0.13223649E-13) (-0.19212178E-11, 0.50630970E-12) (-0.74151971E-11, 0.13648626E-11) ( 0.73525938E-16,-0.52604682E-16) ( 0.89891974E-16,-0.78706700E-17) ( 0.71569940E-16, 0.55062647E-16) (-0.84676477E-15, 0.95211404E-16) MaxIter = 6 c.s. = 0.20797997 rmsk= 0.00000047 Abs eps 0.22891784E-05 Rel eps 0.40300965E-03 Time Now = 19.6787 Delta time = 8.8145 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.24900000E+04 eV Do E = 0.60000000E+02 eV ( 0.22049596E+01 AU) Time Now = 19.6887 Delta time = 0.0100 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) = T1U 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 13 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 = 65 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 16 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) = 15 Number of partial waves in the asymptotic region (npasym) = 20 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 136 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) = 13 Highest l used at large r (lpasym) = 15 Higest l used in the asymptotic potential (lpzb) = 30 Maximum L used in the homogeneous solution (LMaxHomo) = 15 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 19.6947 Delta time = 0.0060 Energy independent setup Compute solution for E = 60.0000000000 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) = -0.32196468E-14 Asymp Coef = -0.30512588E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.27755576E-16 Asymp Moment = -0.94612690E-14 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.62450045E-16 Asymp Moment = -0.21287855E-13 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10353285E-03 Asymp Moment = 0.37489523E+01 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.32526065E-18 Asymp Moment = 0.11777776E-13 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12250172E-03 Asymp Moment = 0.44358201E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.13361632E-15 i = 2 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.13361659E-15 i = 3 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.13361710E-15 i = 4 exps = -0.58068273E+02 -0.20000000E+01 stpote = -0.13361777E-15 For potential 3 Number of asymptotic regions = 30 Final point in integration = 0.26186127E+02 Angstroms Time Now = 21.5806 Delta time = 1.8859 End SolveHomo Final Dipole matrix ROW 1 ( 0.63376092E-02,-0.75850407E-02) ( 0.89512976E-03, 0.10969373E-02) (-0.39337279E-02, 0.12592341E-02) (-0.23633757E-02,-0.21929424E-02) ( 0.46417842E-02,-0.18993867E-02) ( 0.55044485E-03, 0.10950090E-01) (-0.81161132E-03, 0.64619632E-03) (-0.13114147E-02, 0.77890800E-03) (-0.18168351E-02, 0.52305771E-02) ( 0.12626203E-03,-0.13110277E-03) ( 0.16724449E-03,-0.16018864E-03) ( 0.10492088E-03, 0.65613472E-03) (-0.62876554E-05, 0.96662502E-05) (-0.93951480E-05, 0.14559527E-04) (-0.12032858E-04, 0.16637728E-04) (-0.18667245E-05, 0.85166062E-04) ROW 2 ( 0.59236065E+00,-0.71287172E+00) ( 0.84216012E-01, 0.10080281E+00) (-0.36976571E+00, 0.11585056E+00) (-0.22201638E+00,-0.20620624E+00) ( 0.43401796E+00,-0.17567207E+00) ( 0.50785450E-01, 0.10252644E+01) (-0.75666763E-01, 0.60079900E-01) (-0.12233044E+00, 0.72335826E-01) (-0.16948933E+00, 0.48856777E+00) ( 0.11748742E-01,-0.12200018E-01) ( 0.15578132E-01,-0.14907265E-01) ( 0.98419031E-02, 0.61371338E-01) (-0.58249826E-03, 0.89973965E-03) (-0.87192968E-03, 0.13557599E-02) (-0.11178489E-02, 0.15492914E-02) (-0.15887693E-03, 0.79542800E-02) MaxIter = 8 c.s. = 2.69321989 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.90358199E-08 Time Now = 32.2094 Delta time = 10.6288 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.24900000E+04 eV Do E = 0.90000000E+02 eV ( 0.33074393E+01 AU) Time Now = 32.2196 Delta time = 0.0101 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) = T1U 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 13 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 = 65 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 16 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) = 15 Number of partial waves in the asymptotic region (npasym) = 20 Number of orthogonality constraints (NOrthUse) = 5 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 136 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) = 13 Highest l used at large r (lpasym) = 15 Higest l used in the asymptotic potential (lpzb) = 30 Maximum L used in the homogeneous solution (LMaxHomo) = 15 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 32.2256 Delta time = 0.0060 Energy independent setup Compute solution for E = 90.0000000000 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) = -0.32196468E-14 Asymp Coef = -0.30512588E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.27755576E-16 Asymp Moment = -0.94612690E-14 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.62450045E-16 Asymp Moment = -0.21287855E-13 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10353285E-03 Asymp Moment = 0.37489523E+01 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.32526065E-18 Asymp Moment = 0.11777776E-13 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12250172E-03 Asymp Moment = 0.44358201E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.58068273E+02 -0.20000000E+01 stpote = 0.89632625E-16 i = 2 exps = -0.58068273E+02 -0.20000000E+01 stpote = 0.89632350E-16 i = 3 exps = -0.58068273E+02 -0.20000000E+01 stpote = 0.89631841E-16 i = 4 exps = -0.58068273E+02 -0.20000000E+01 stpote = 0.89631176E-16 For potential 3 Number of asymptotic regions = 32 Final point in integration = 0.24148589E+02 Angstroms Time Now = 34.1192 Delta time = 1.8936 End SolveHomo Final Dipole matrix ROW 1 ( 0.63938253E-02,-0.10442145E-01) ( 0.42042133E-02,-0.12029741E-02) ( 0.29366597E-03,-0.64046632E-03) (-0.34530188E-02,-0.22876431E-02) ( 0.56803925E-04,-0.40050293E-03) ( 0.29841884E-02, 0.22100533E-02) ( 0.60759392E-04, 0.23030977E-03) ( 0.22580127E-03, 0.38863759E-03) ( 0.34819599E-02, 0.17100032E-02) (-0.64484050E-04,-0.60250866E-04) (-0.10331215E-03,-0.63749091E-04) ( 0.90677861E-03, 0.12302886E-03) ( 0.76762683E-05, 0.52720307E-05) ( 0.13345944E-04, 0.44207514E-05) ( 0.17446091E-04, 0.21809156E-05) ( 0.16823817E-03,-0.53076794E-05) ROW 2 ( 0.60688477E+00,-0.99052527E+00) ( 0.39864408E+00,-0.11391067E+00) ( 0.27882788E-01,-0.60908204E-01) (-0.32721803E+00,-0.21741574E+00) ( 0.53897326E-02,-0.37712599E-01) ( 0.28426512E+00, 0.20973138E+00) ( 0.59601229E-02, 0.21692471E-01) ( 0.21698698E-01, 0.36667151E-01) ( 0.33168279E+00, 0.16173558E+00) (-0.62031867E-02,-0.56624448E-02) (-0.99008164E-02,-0.59857300E-02) ( 0.86316711E-01, 0.11562087E-01) ( 0.74011967E-03, 0.49285057E-03) ( 0.12816865E-02, 0.40929619E-03) ( 0.16718704E-02, 0.19491373E-03) ( 0.16033205E-01,-0.54554770E-03) MaxIter = 7 c.s. = 1.95317745 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.33391302E-08 Time Now = 43.8434 Delta time = 9.7242 End ScatStab + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 43.8445 Delta time = 0.0011 End CnvIdy Found 3 energies : 0.10000000 60.00000000 90.00000000 List of matrix element types found Number = 1 1 Cont Sym T1U Targ Sym A1G Total Sym T1U Keeping 3 energies : 0.10000000 60.00000000 90.00000000 Time Now = 43.8446 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 2490.0000 eV Label -SF6 core ionization Cross section by partial wave F Cross Sections for SF6 core ionization Sigma LENGTH at all energies Eng 2490.1000 0.11985135E-01 2550.0000 0.14780918E+00 2580.0000 0.10559034E+00 Sigma MIXED at all energies Eng 2490.1000 0.11827031E-01 2550.0000 0.14769593E+00 2580.0000 0.10568846E+00 Sigma VELOCITY at all energies Eng 2490.1000 0.11671039E-01 2550.0000 0.14758431E+00 2580.0000 0.10578689E+00 Beta LENGTH at all energies Eng 2490.1000 0.15722557E+01 2550.0000 0.91059350E+00 2580.0000 0.14902669E+01 Beta MIXED at all energies Eng 2490.1000 0.15731235E+01 2550.0000 0.91092243E+00 2580.0000 0.14893912E+01 Beta VELOCITY at all energies Eng 2490.1000 0.15739901E+01 2550.0000 0.91125287E+00 2580.0000 0.14885119E+01 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 2490.1000 0.0120 0.0118 0.0117 1.5723 1.5731 1.5740 EPhi 2550.0000 0.1478 0.1477 0.1476 0.9106 0.9109 0.9113 EPhi 2580.0000 0.1056 0.1057 0.1058 1.4903 1.4894 1.4885 Time Now = 43.8608 Delta time = 0.0162 End CrossSection Time Now = 43.8611 Delta time = 0.0003 Finalize