Execution on n0158.lr6 ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-01-14 17:34:42.463 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test30 # # N2 molden SCF, (3-sigma-g)^-1 resonance with CalcInt test # LMax 22 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatEng 10.0 # list of scattering energies InitSym 'SG' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit 2 2 2 2 2 4 # Orbital occupation of initial state OrbOcc 2 2 2 2 1 4 # occupation of the orbital groups of target SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'SG' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy IPot 15.581 # ionization potentail Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test30.molden2012' 'molden' GetBlms ExpOrb ScatSym 'SU' # Scattering symmetry of total final state ScatContSym 'SU' # Scattering symmetry of continuum electron DPotEng 15. # Energy (in eV) for the local exchange potential ResSearchEng 1 # nengrb - number of energy step regions 1. 0.5 # first energy and step (in eV) 20.0 # final ending point, engrb(nengrb+1) 10. # eendzi, largest imaginary part 2. # estpzi, imaginary energy step GenFormPhIon DipoleOp GetPot GetDPot ResSearch # ResWvFun 1 ResWvFun 1 0.1024307311204628E+02 -0.2705143870004660E+01 CalcInt 'ExpOrb' 3 'ExpOrb' 3 CalcInt 'ExpOrb' 3 'ExpOrb' 5 CalcInt 'ExpOrb' 5 'ExpOrb' 5 CalcInt 'DipoleOp' 1 'ExpOrb' 4 CalcInt 'DipoleOp' 2 'ExpOrb' 4 CalcInt 'DipoleOp' 1 'ResWvFun' 1 CalcInt 'DipoleOp' 2 'ResWvFun' 1 CalcInt 'ExpOrb' 4 'ResWvFun' 1 PlaneWvCharge 1 ScatEng 10. CalcInt 'DipoleOp' 1 'PlaneWv' 9 # # + End of input reached + Data Record LMax - 22 + Data Record EMax - 50.0 + Data Record FegeEng - 13.0 + Data Record ScatEng - 10.0 + Data Record InitSym - 'SG' + Data Record InitSpinDeg - 1 + Data Record OrbOccInit - 2 2 2 2 2 4 + Data Record OrbOcc - 2 2 2 2 1 4 + Data Record SpinDeg - 1 + Data Record TargSym - 'SG' + Data Record TargSpinDeg - 2 + Data Record IPot - 15.581 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test30.molden2012' 'molden' ---------------------------------------------------------------------- MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program ---------------------------------------------------------------------- Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Conversion using molden Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772090000000 Convert from Angstroms to Bohr radii Found 110 basis functions Selecting orbitals Number of orbitals selected is 7 Selecting 1 1 SymOrb = 1.1 Ene = -15.6842 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 1.5 Ene = -15.6806 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 2.1 Ene = -1.4752 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 2.5 Ene = -0.7786 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 3.1 Ene = -0.6350 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 1.3 Ene = -0.6161 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 1.2 Ene = -0.6161 Spin =Alpha Occup = 2.000000 Atoms found 2 Coordinates in Angstroms Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.5470000000 Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5470000000 Maximum distance from expansion center is 0.5470000000 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group DAh Reduce angular grid using nthd = 2 nphid = 4 Found point group for abelian subgroup D2h Time Now = 0.0417 Delta time = 0.0417 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 7 0.54700 7 0.54700 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 11 Determining angular grid in GetAxMax LMax = 22 LMaxA = 11 LMaxAb = 44 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 3 3 3 3 3 3 3 3 3 3 3 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 6 6 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is DAh LMax 22 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 12 22 32 2 3 21 31 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group SG 1 1 13 1 1 1 1 1 1 1 A2G 1 2 1 1 -1 -1 1 1 -1 -1 B1G 1 3 3 -1 1 -1 1 -1 1 -1 B2G 1 4 3 -1 -1 1 1 -1 -1 1 PG 1 5 12 -1 -1 1 1 -1 -1 1 PG 2 6 12 -1 1 -1 1 -1 1 -1 DG 1 7 13 1 -1 -1 1 1 -1 -1 DG 2 8 13 1 1 1 1 1 1 1 FG 1 9 12 -1 -1 1 1 -1 -1 1 FG 2 10 12 -1 1 -1 1 -1 1 -1 GG 1 11 7 1 -1 -1 1 1 -1 -1 GG 2 12 7 1 1 1 1 1 1 1 SU 1 13 12 1 -1 -1 -1 -1 1 1 A2U 1 14 1 1 1 1 -1 -1 -1 -1 B1U 1 15 4 -1 -1 1 -1 1 1 -1 B2U 1 16 4 -1 1 -1 -1 1 -1 1 PU 1 17 14 -1 -1 1 -1 1 1 -1 PU 2 18 14 -1 1 -1 -1 1 -1 1 DU 1 19 12 1 -1 -1 -1 -1 1 1 DU 2 20 12 1 1 1 -1 -1 -1 -1 FU 1 21 13 -1 -1 1 -1 1 1 -1 FU 2 22 13 -1 1 -1 -1 1 -1 1 GU 1 23 7 1 -1 -1 -1 -1 1 1 GU 2 24 7 1 1 1 -1 -1 -1 -1 Time Now = 0.7837 Delta time = 0.7420 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA SG 1 0( 1) 1( 1) 2( 2) 3( 2) 4( 3) 5( 3) 6( 4) 7( 4) 8( 5) 9( 5) 10( 7) 11( 7) A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 1) 11( 1) B1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) B2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) PG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) PG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) DG 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) DG 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) FG 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) FG 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) GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) SU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 5) 10( 5) 11( 7) A2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 0) 11( 1) B1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) B2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) PU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) PU 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) DU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) DU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) FU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) FU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) GU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) GU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 44 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 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3 6 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3 7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 8 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 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 1 142 1 1 1 1 1 1 1 B1G 1 2 119 1 -1 -1 1 1 -1 -1 B2G 1 3 119 -1 -1 1 1 -1 -1 1 B3G 1 4 119 -1 1 -1 1 -1 1 -1 AU 1 5 112 1 1 1 -1 -1 -1 -1 B1U 1 6 134 1 -1 -1 -1 -1 1 1 B2U 1 7 123 -1 -1 1 -1 1 1 -1 B3U 1 8 123 -1 1 -1 -1 1 -1 1 Time Now = 0.7885 Delta time = 0.0048 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.6359860816 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 9.63599 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) = 9.63599 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.54700 Angs Alpha Max = 0.14700E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.18998E-02 0.01520 2 8 16 0.26749E-02 0.03660 3 8 24 0.43054E-02 0.07104 4 8 32 0.57696E-02 0.11720 5 8 40 0.67259E-02 0.17101 6 8 48 0.68378E-02 0.22571 7 8 56 0.62927E-02 0.27605 8 8 64 0.55946E-02 0.32081 9 8 72 0.49428E-02 0.36035 10 8 80 0.49699E-02 0.40011 11 8 88 0.55183E-02 0.44425 12 8 96 0.46796E-02 0.48169 13 8 104 0.29745E-02 0.50549 14 8 112 0.18907E-02 0.52061 15 8 120 0.12018E-02 0.53023 16 8 128 0.76392E-03 0.53634 17 8 136 0.53578E-03 0.54062 18 8 144 0.45350E-03 0.54425 19 8 152 0.34340E-03 0.54700 20 8 160 0.43646E-03 0.55049 21 8 168 0.46530E-03 0.55421 22 8 176 0.57358E-03 0.55880 23 8 184 0.87025E-03 0.56576 24 8 192 0.13836E-02 0.57683 25 8 200 0.21997E-02 0.59443 26 8 208 0.34972E-02 0.62241 27 8 216 0.55601E-02 0.66689 28 8 224 0.88398E-02 0.73761 29 8 232 0.10173E-01 0.81899 30 8 240 0.11296E-01 0.90936 31 8 248 0.15091E-01 1.03009 32 8 256 0.21623E-01 1.20307 33 8 264 0.32069E-01 1.45962 34 8 272 0.42541E-01 1.79995 35 8 280 0.47749E-01 2.18194 36 8 288 0.52186E-01 2.59943 37 8 296 0.55941E-01 3.04696 38 8 304 0.59116E-01 3.51989 39 8 312 0.61806E-01 4.01434 40 8 320 0.64096E-01 4.52711 41 8 328 0.66056E-01 5.05556 42 8 336 0.67743E-01 5.59750 43 8 344 0.69206E-01 6.15115 44 8 352 0.70482E-01 6.71501 45 8 360 0.71602E-01 7.28782 46 8 368 0.72590E-01 7.86855 47 8 376 0.73468E-01 8.45629 48 8 384 0.74251E-01 9.05029 49 8 392 0.73212E-01 9.63599 Time Now = 0.8000 Delta time = 0.0115 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 22 Maximum scattering m (mmaxs) = 22 Maximum numerical integration l (lmaxi) = 44 Maximum numerical integration m (mmaxi) = 44 Maximum l to include in the asymptotic region (lmasym) = 11 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 10 Actual value of lmasym found = 11 Number of regions of the same l expansion (NAngReg) = 10 Angular regions 1 L = 2 from ( 1) 0.00190 to ( 7) 0.01330 2 L = 4 from ( 8) 0.01520 to ( 15) 0.03392 3 L = 6 from ( 16) 0.03660 to ( 23) 0.06674 4 L = 7 from ( 24) 0.07104 to ( 31) 0.11143 5 L = 9 from ( 32) 0.11720 to ( 39) 0.16428 6 L = 11 from ( 40) 0.17101 to ( 47) 0.21887 7 L = 19 from ( 48) 0.22571 to ( 71) 0.35540 8 L = 22 from ( 72) 0.36035 to ( 240) 0.90936 9 L = 19 from ( 241) 0.92445 to ( 256) 1.20307 10 L = 11 from ( 257) 1.23514 to ( 392) 9.63599 There are 2 angular regions for computing spherical harmonics 1 lval = 11 2 lval = 22 Maximum number of processors is 48 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 56 Proc id = 1 Last grid point = 72 Proc id = 2 Last grid point = 88 Proc id = 3 Last grid point = 96 Proc id = 4 Last grid point = 112 Proc id = 5 Last grid point = 128 Proc id = 6 Last grid point = 136 Proc id = 7 Last grid point = 152 Proc id = 8 Last grid point = 160 Proc id = 9 Last grid point = 176 Proc id = 10 Last grid point = 192 Proc id = 11 Last grid point = 200 Proc id = 12 Last grid point = 216 Proc id = 13 Last grid point = 224 Proc id = 14 Last grid point = 240 Proc id = 15 Last grid point = 256 Proc id = 16 Last grid point = 288 Proc id = 17 Last grid point = 320 Proc id = 18 Last grid point = 360 Proc id = 19 Last grid point = 392 Time Now = 0.8039 Delta time = 0.0039 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -15.684200 SG 1 at max irg = 160 r = 0.55049 2 Orig 2 Eng = -15.680600 SU 1 at max irg = 160 r = 0.55049 3 Orig 3 Eng = -1.475200 SG 1 at max irg = 152 r = 0.54700 4 Orig 4 Eng = -0.778600 SU 1 at max irg = 240 r = 0.90936 5 Orig 5 Eng = -0.635000 SG 1 at max irg = 240 r = 0.90936 6 Orig 6 Eng = -0.616100 PU 1 at max irg = 216 r = 0.66689 7 Orig 7 Eng = -0.616100 PU 2 at max irg = 216 r = 0.66689 Rotation coefficients for orbital 1 grp = 1 SG 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 SU 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 SG 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 SU 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 SG 1 1 1.0000000000 Rotation coefficients for orbital 6 grp = 6 PU 1 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 7 grp = 6 PU 2 1 -0.0000000000 2 1.0000000000 Number of orbital groups and degeneracis are 6 1 1 1 1 1 2 Number of orbital groups and number of electrons when fully occupied 6 2 2 2 2 2 4 Time Now = 0.8719 Delta time = 0.0679 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 6 Orbital 1 of SG 1 symmetry normalization integral = 0.99799208 Orbital 2 of SU 1 symmetry normalization integral = 0.99757111 Orbital 3 of SG 1 symmetry normalization integral = 0.99989267 Orbital 4 of SU 1 symmetry normalization integral = 0.99989730 Orbital 5 of SG 1 symmetry normalization integral = 0.99999037 Orbital 6 of PU 1 symmetry normalization integral = 0.99999969 Time Now = 1.0041 Delta time = 0.1322 End ExpOrb + Data Record ScatSym - 'SU' + Data Record ScatContSym - 'SU' + Data Record DPotEng - 15. + Data Record ResSearchEng + 1 / 1. 0.5 / 20.0 / 10. / 2. + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 6 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - SG 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 13 name - SU 1 Set 3 has degeneracy 1 Orbital 1 is num 3 type = 1 name - SG 1 Set 4 has degeneracy 1 Orbital 1 is num 4 type = 13 name - SU 1 Set 5 has degeneracy 1 Orbital 1 is num 5 type = 1 name - SG 1 Set 6 has degeneracy 2 Orbital 1 is num 6 type = 17 name - PU 1 Orbital 2 is num 7 type = 18 name - PU 2 Orbital occupations by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 SG occ = 1 6 PU occ = 4 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Symmetry of the continuum orbital is SU Symmetry of the total state is SU Spin degeneracy of the total state is = 1 Symmetry of the target state is SG Spin degeneracy of the target state is = 2 Symmetry of the initial state is SG Spin degeneracy of the initial state is = 1 Orbital occupations of initial state by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 SG occ = 2 6 PU occ = 4 Open shell symmetry types 1 SG iele = 1 Use only configuration of type SG 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 SG ( 1) representation SG component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Open shell symmetry types 1 SG iele = 1 2 SU iele = 1 Use only configuration of type SU Each irreducable representation is present the number of times indicated SU ( 1) representation SU component 1 fun 1 Symmeterized Function from AddNewShell 1: -0.70711 0.00000 1 4 2: 0.70711 0.00000 2 3 Open shell symmetry types 1 SG iele = 1 Use only configuration of type SG 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 SG ( 1) representation SG 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 2 3 4 5 6 7 8 9 11 12 13 14 16 2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11 12 13 14 15 Closed shell target Time Now = 1.0053 Delta time = 0.0012 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11 12 13 14 16 2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11 12 13 14 15 Direct product Configuration Cont sym = 1 Targ sym = 1 1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11 12 13 14 16 2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11 12 13 14 15 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 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 One electron matrix elements between initial and final states 1: -1.414213562 0.000000000 < 9| 15> Reduced formula list 1 5 1 -0.1414213562E+01 Time Now = 1.0056 Delta time = 0.0002 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 SU Symmetry of total final state (iTotalSym) = 9 or SU Symmetry of the initial state (iInitSym) = 1 or SG Symmetry of the ionized target state (iTargSym) = 1 or SG List of unique symmetry types In the product of the symmetry types SU SG Each irreducable representation is present the number of times indicated SU ( 1) In the product of the symmetry types SU SG Each irreducable representation is present the number of times indicated SU ( 1) In the product of the symmetry types SU A2G Each irreducable representation is present the number of times indicated A2U ( 1) In the product of the symmetry types SU B1G Each irreducable representation is present the number of times indicated B1U ( 1) In the product of the symmetry types SU B2G Each irreducable representation is present the number of times indicated B2U ( 1) In the product of the symmetry types SU PG Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types SU DG Each irreducable representation is present the number of times indicated DU ( 1) In the product of the symmetry types SU FG Each irreducable representation is present the number of times indicated FU ( 1) In the product of the symmetry types SU GG Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) Unique dipole matrix type 1 Dipole symmetry type =SU Final state symmetry type = SU Target sym =SG Continuum type =SU In the product of the symmetry types SU A2U Each irreducable representation is present the number of times indicated A2G ( 1) In the product of the symmetry types SU B1U Each irreducable representation is present the number of times indicated B1G ( 1) In the product of the symmetry types SU B2U Each irreducable representation is present the number of times indicated B2G ( 1) In the product of the symmetry types SU PU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types SU DU Each irreducable representation is present the number of times indicated DG ( 1) In the product of the symmetry types SU FU Each irreducable representation is present the number of times indicated FG ( 1) In the product of the symmetry types SU GU Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PU SG Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PU SG Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PU A2G Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PU B1G Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PU B2G Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PU PG Each irreducable representation is present the number of times indicated SU ( 1) A2U ( 1) DU ( 1) In the product of the symmetry types PU DG Each irreducable representation is present the number of times indicated PU ( 1) FU ( 1) In the product of the symmetry types PU FG Each irreducable representation is present the number of times indicated DU ( 1) GU ( 1) In the product of the symmetry types PU GG Each irreducable representation is present the number of times indicated B1U ( 1) B2U ( 1) FU ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PU A2U Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PU B1U Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PU B2U Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PU PU Each irreducable representation is present the number of times indicated SG ( 1) A2G ( 1) DG ( 1) Unique dipole matrix type 2 Dipole symmetry type =PU Final state symmetry type = PU Target sym =SG Continuum type =PU In the product of the symmetry types PU DU Each irreducable representation is present the number of times indicated PG ( 1) FG ( 1) In the product of the symmetry types PU FU Each irreducable representation is present the number of times indicated DG ( 1) GG ( 1) In the product of the symmetry types PU GU Each irreducable representation is present the number of times indicated B1G ( 1) B2G ( 1) FG ( 1) In the product of the symmetry types SU SG Each irreducable representation is present the number of times indicated SU ( 1) In the product of the symmetry types PU SG Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PU SG Each irreducable representation is present the number of times indicated PU ( 1) Irreducible representation containing the dipole operator is SU Number of different dipole operators in this representation is 1 In the product of the symmetry types SU SG Each irreducable representation is present the number of times indicated SU ( 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 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 5 Coef = -1.4142135620 Symmetry type to write out (SymTyp) =SU Time Now = 2.5380 Delta time = 1.5324 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 13.00000000 Time Now = 2.5441 Delta time = 0.0061 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.13000000E+02 facnorm = 0.10000000E+01 Time Now = 2.5522 Delta time = 0.0081 Electronic part Time Now = 2.5526 Delta time = 0.0004 End StPot + Command GetDPot + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.15000000E+02 eV ( 0.55123989E+00 AU) Time Now = 2.5608 Delta time = 0.0082 End Fege ---------------------------------------------------------------------- DPot - compute diabatic local potential ---------------------------------------------------------------------- Symmetry type of adibatic potential (symtps) =SU For a linear molueule, use partial waves with m = 0 Positron flag = F Maximum L to include in the diagonal representation (LMaxA) = 11 Maximum np to to write out (nppx) = 6 Unit for plot data (iuvpot) = 0 General print flag (iprnfg) = 0 Charge at the origin is = 0 Charge = 1 Number of radial regions (nrlast) = 49 Found fege potential Maximum l used in usual function (LMax) = 22 Time Now = 2.5689 Delta time = 0.0081 End DPot + Command ResSearch + ---------------------------------------------------------------------- Resonance - program to find resonances ---------------------------------------------------------------------- iuwavf, unit for adiabatic wave function = 0 iuwavo, unit for spherical wave function = 0 iureng, unit to save energies on = 0 idstop, flag to indicate what calculations to do = 0000 Print flag = 0 Runge Kutta Factor = 4 Resonance search type (ResSearchType) = 0 Symmetry type of adibatic potential (symtps) =SU Number of energy regions = 1 Region 1 starts at E = 0.10000000E+01 eV with step size = 0.50000000E+00 eV End point of last region E = 0.20000000E+02 eV Largest imaginary part = 0.10000000E+02 eV Imaginary step size = 0.20000000E+01 eV Charge on the molecule is 1 vmin = -0.15457561E+04 eV Time Now = 2.5694 Delta time = 0.0005 Starting docalc Number of energies (neng) = 39 E (eV) Phase Sum T sum 1.0000000000 -0.13517768E+01 0.53511838E+02 1.5000000000 -0.13736167E+01 0.36050815E+02 2.0000000000 -0.13923155E+01 0.27266152E+02 2.5000000000 -0.14071863E+01 0.21961467E+02 3.0000000000 -0.14182229E+01 0.18405884E+02 3.5000000000 -0.14254453E+01 0.15858751E+02 4.0000000000 -0.14285118E+01 0.13951268E+02 4.5000000000 -0.14267128E+01 0.12480743E+02 5.0000000000 -0.14191164E+01 0.11328410E+02 5.5000000000 -0.14046481E+01 0.10422223E+02 6.0000000000 -0.13820369E+01 0.97185653E+01 6.5000000000 -0.13496726E+01 0.91927499E+01 7.0000000000 -0.13054588E+01 0.88336104E+01 7.5000000000 -0.12467485E+01 0.86391500E+01 8.0000000000 -0.11704613E+01 0.86102201E+01 8.5000000000 -0.10735411E+01 0.87384445E+01 9.0000000000 -0.95398281E+00 0.89856432E+01 9.5000000000 -0.81252703E+00 0.92610690E+01 10.0000000000 -0.65444615E+00 0.94230934E+01 10.5000000000 -0.48978640E+00 0.93363699E+01 11.0000000000 -0.33068218E+00 0.89564897E+01 11.5000000000 -0.18708758E+00 0.83524381E+01 12.0000000000 -0.64175815E-01 0.76442763E+01 12.5000000000 0.37345157E-01 0.69329507E+01 13.0000000000 0.11943723E+00 0.62753517E+01 13.5000000000 0.18507707E+00 0.56926141E+01 14.0000000000 0.23728595E+00 0.51858006E+01 14.5000000000 0.27871780E+00 0.47473861E+01 15.0000000000 0.31155445E+00 0.43674484E+01 15.5000000000 0.33753386E+00 0.40364036E+01 16.0000000000 0.35802129E+00 0.37459580E+01 16.5000000000 0.37408468E+00 0.34892659E+01 17.0000000000 0.38656022E+00 0.32607854E+01 17.5000000000 0.39610516E+00 0.30560526E+01 18.0000000000 0.40323878E+00 0.28714645E+01 18.5000000000 0.40837365E+00 0.27040964E+01 19.0000000000 0.41183967E+00 0.25515597E+01 19.5000000000 0.41390263E+00 0.24118921E+01 20.0000000000 0.41477867E+00 0.22834738E+01 Special Points eng = 1.00000 (eV) phase = -0.13517768E+01 tsum = 0.53511838E+02 first eng = 4.00000 (eV) phase = -0.14285118E+01 tsum = 0.13951268E+02 min eng = 8.00000 (eV) phase = -0.11704613E+01 tsum = 0.86102201E+01 min T eng = 10.00000 (eV) phase = -0.65444615E+00 tsum = 0.94230934E+01 max T eng = 20.00000 (eV) phase = 0.41477867E+00 tsum = 0.22834738E+01 last Min - Max jumps Time Now = 4.7988 Delta time = 2.2294 Begin resonance Search The number of initial guesses of roots is 94 Sorted roots on unphysical sheet of open channels 1 0.1172795425716512E+01 -0.3653156123363135E+01 m2 = -0.113E-05 0.237E-05 2 0.1877360455604241E+01 -0.3806035824765514E+01 m2 = 0.303E-06 0.105E-06 3 0.2210906819318617E+01 -0.4667422210313979E+01 m2 = 0.286E-04 0.247E-05 4 0.3924328939729894E+01 -0.5118526713331491E+01 m2 = -0.106E-05 0.110E-06 5 0.4571074812204390E+01 -0.5148440586496817E+01 m2 = -0.133E-06 0.127E-06 6 0.5360273080615297E+01 -0.5372083688573094E+01 m2 = 0.673E-07 0.144E-07 7 0.6304524775882269E+01 -0.6486005783476636E+01 m2 = 0.802E-05 0.246E-05 8 0.6861791935527929E+01 -0.6736676397229456E+01 m2 = -0.158E-04 0.180E-04 9 0.8307591380380389E+01 -0.6739726292657521E+01 m2 = -0.375E-06 0.299E-06 10 0.9046270252126455E+01 -0.6714052737733754E+01 m2 = -0.290E-07 0.260E-07 11 0.9942086978573643E+01 -0.6996423161563715E+01 m2 = 0.415E-07 0.291E-07 12 0.1024307177668199E+02 -0.2705143263569728E+01 m2 = 0.148E-12 -0.103E-12 13 0.1137152828201109E+02 -0.8328579041151402E+01 m2 = 0.474E-05 0.136E-05 14 0.1220790401975573E+02 -0.8375893223291802E+01 m2 = 0.370E-05 -0.545E-06 15 0.1352230312037617E+02 -0.8410475916181108E+01 m2 = 0.139E-06 -0.126E-06 16 0.1419409135328368E+02 -0.8654949363954501E+01 m2 = 0.202E-06 -0.117E-06 17 0.1549282588270840E+02 -0.9177799383891172E+01 m2 = 0.532E-07 0.876E-08 18 0.1962692055692388E+02 -0.9986393840019810E+01 m2 = 0.358E-08 -0.448E-07 Selected roots on unphysical sheet of open channels 1 0.1024307177668199E+02 -0.2705143263569728E+01 m2 = 0.148E-12 -0.103E-12 Selected roots for comparison SelcRoots 1 10.243072 -2.705143 eV Time Now = 26.6212 Delta time = 21.8224 End Resonance + Command ResWvFun + 1 0.1024307311204628E+02 -0.2705143870004660E+01 ---------------------------------------------------------------------- Resonance - program to find resonances ---------------------------------------------------------------------- iuwavf, unit for adiabatic wave function = 0 iuwavo, unit for spherical wave function = 0 iureng, unit to save energies on = 0 idstop, flag to indicate what calculations to do = 1000 Print flag = 0 Runge Kutta Factor = 4 Resonance search type (ResSearchType) = 0 Symmetry type of adibatic potential (symtps) =SU Charge on the molecule is 1 vmin = -0.15457561E+04 eV Time Now = 26.6216 Delta time = 0.0004 Starting docalc Writing out wave function to iuwavf = 0 iuwavo = 0 Wave Function Energy = 10.24307311 -2.70514387 eV T matrix eigenvalue ( 1) = 0.17640086E+07 -0.14465145E+06 det = 0.2246733969784187E-06 -0.2448553687376959E-06 b,e,d 1 0.1024307311204628E+02 -0.2705143870004660E+01 0.225E-06 -0.245E-06 b,e,drp 1 0.1024307311204628E+02 -0.2705143870004660E+01 0.332E-06 -0.828E+00 b,k,lnd 1 0.8750759720757011E+00 -0.1136040951642505E+00 -0.149E+02 -0.828E+00 b,e,lnd 1 0.1024307311204628E+02 -0.2705143870004660E+01 -0.149E+02 -0.828E+00 b,e2,lnd 1 0.9760274342130168E+02 -0.5541797287812311E+02 -0.149E+02 -0.828E+00 b,e3,lnd 1 0.8498384471813482E+03 -0.8316798109737847E+03 -0.149E+02 -0.828E+00 Time Now = 26.7770 Delta time = 0.1553 End Resonance + Command CalcInt + 'ExpOrb' 3 'ExpOrb' 3 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =ExpOrb Orbital to use on the left = 3 Orbital type on the right =ExpOrb Orbital to use on the right = 3 Charge on molecule is 0 CalcInt value 0.10000000E+01 0.00000000E+00 Time Now = 26.7806 Delta time = 0.0036 End CalcInt + Command CalcInt + 'ExpOrb' 3 'ExpOrb' 5 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =ExpOrb Orbital to use on the left = 3 Orbital type on the right =ExpOrb Orbital to use on the right = 5 Charge on molecule is 0 CalcInt value 0.32067543E-04 0.00000000E+00 Time Now = 26.7807 Delta time = 0.0001 End CalcInt + Command CalcInt + 'ExpOrb' 5 'ExpOrb' 5 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =ExpOrb Orbital to use on the left = 5 Orbital type on the right =ExpOrb Orbital to use on the right = 5 Charge on molecule is 0 CalcInt value 0.10000000E+01 0.00000000E+00 Time Now = 26.7808 Delta time = 0.0001 End CalcInt + Command CalcInt + 'DipoleOp' 1 'ExpOrb' 4 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 1 Orbital type on the right =ExpOrb Orbital to use on the right = 4 Charge on molecule is 0 CalcInt value 0.22452495E+01 0.00000000E+00 Time Now = 26.7809 Delta time = 0.0001 End CalcInt + Command CalcInt + 'DipoleOp' 2 'ExpOrb' 4 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 2 Orbital type on the right =ExpOrb Orbital to use on the right = 4 Charge on molecule is 0 CalcInt value -0.25780620E+00 0.00000000E+00 Time Now = 26.7810 Delta time = 0.0001 End CalcInt + Command CalcInt + 'DipoleOp' 1 'ResWvFun' 1 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 1 Orbital type on the right =ResWvFun Orbital to use on the right = 1 Charge on molecule is 0 CalcIntR value 0.14090941E+01 0.67031851E+00 Time Now = 26.7811 Delta time = 0.0001 End CalcInt + Command CalcInt + 'DipoleOp' 2 'ResWvFun' 1 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 2 Orbital type on the right =ResWvFun Orbital to use on the right = 1 Charge on molecule is 0 CalcIntR value 0.14840455E+01 0.43493031E+00 Time Now = 26.7812 Delta time = 0.0001 End CalcInt + Command CalcInt + 'ExpOrb' 4 'ResWvFun' 1 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =ExpOrb Orbital to use on the left = 4 Orbital type on the right =ResWvFun Orbital to use on the right = 1 Charge on molecule is 0 CalcIntR value -0.14197162E-01 0.59016327E-02 Time Now = 26.7813 Delta time = 0.0001 End CalcInt + Data Record PlaneWvCharge - 1 + Data Record ScatEng - 10. + Command CalcInt + 'DipoleOp' 1 'PlaneWv' 9 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 1 Orbital type on the right =PlaneWv Orbital to use on the right = 9 Charge on molecule is 1 list of energies for plane wave calculations 10.00000 Energy of plane wave is 10.00000 eV CalcIntL value 1 0.87565049E+00 0.00000000E+00 CalcIntL value 3 0.11694506E+01 0.00000000E+00 CalcIntL value 5 0.42212347E-01 0.00000000E+00 CalcIntL value 7 0.40627081E-03 0.00000000E+00 CalcIntL value 9 0.16061593E-05 0.00000000E+00 Time Now = 26.7819 Delta time = 0.0006 End CalcInt Time Now = 26.7822 Delta time = 0.0003 Finalize