------------------------------------------------------------------------ e + O III - 11 states: 1s-4p ------------------------------------------------------------------------ SSSSSSSS TTTTTTTTTT GGGGGGGG HH HH SSSSSSSSSS TTTTTTTTTT GGGGGGGGGG HH HH SS TT GG GG HH HH SS TT GG HH HH SS TT GG HH HH SSSSSSSSS TT GG HHHHHHHHHH SSSSSSSSS TT GG GGGG HHHHHHHHHH SS TT GG GGGG HH HH SS TT GG GG HH HH SS TT GG GG HH HH SSSSSSSSSS TT GGGGGGGGGG HH HH SSSSSSSS TT GGGGGGGG HH HH COMPILED FOR DIMENSIONS - MAX. NUMBER OF CHANNELS (AMP)L.5 = 500 MAX. DEGREE OF HAMILTONIAN MATRIX 10*(AMP)L.6 = 1800'0 MAXIMUM VALUE OF NRANG2 (AMP)L.7 = 60 SIZE OF STORE IN SR STG3RD (AMP)L13 = 4000 NO OF TARGET STATES IN /CROSEC/ ETC (AMP)L14 = 200 NO OF CONTINUUM AND TARGET ANGULAR MOM. (AMP)L15 = 61 NO. OF MULTIPOLES IN POTENTIALS (AMP)L18 = 8 NO OF (N+1) ELECTRON SYMMETRIES (AMP)L29 = 40 SUBROUTINE STG3RD ----------------- INPUT-OUTPUT CHANNEL NUMBERS 6 0 8 9 10 1 2 3 4 NBUG PARAMETERS 0 0 0 0 0 0 0 0 0 ICOPY = 0 ITOTAL = 0 IPOLPH = 1 INPUT CHANNEL ITAPE2 = 2 OUTPUT CHANNEL ITAPE3 = 3 OUTPUT CHANNEL ITAPE4 = 4 BASIC DATA NBUT = 1 NOT1 = 99 NOT2 = 99 IDIAG = 1 NAST = 19 INAST = 0 OBSERVED ENERGIES FOR EACH STATE (N.B. IF NEGATIVE & E1=.0 THEN -WAVENUMBER*CM) 0.000000 0.001033 0.002796 0.184720 0.393520 0.549720 1.093800 1.094000 1.094100 1.297500 1.297500 1.297600 1.704500 1.796000 1.917800 2.438800 2.436500 2.435400 2.488500 SUBROUTINE TAPERD ----------------- NELC = 6 NZ = 8 LRANG1 = 3 LRANG2 = 23 NRANG2 = 12 LAMAX = 4 LAM = 3 BPSKIP = F MASS-CORRECTION(1), DARWIN-TERM(1), SPIN-ORBIT( 1); IZESP = -2 MAXNHF = 4 4 3 MAXNLG = 4 4 3 RA = 11.98885, BSTO = 0.000E+00; NIX = 5 19 TARGET STATES ENCOUNTERED LRGL = 1 NSPN = 0 NPTY = 0 NCFGP = 361 TARGET OR CORE STATE DATA ANG. MOM. SPIN NO. OF CHAN. ENERGY, AFTER CORRECTING BY, I.E. FROM 0 0 1 -73.2025517 AU 0.0000000 AU 0.0000 RY 2 0 2 -73.2020350 AU -0.0000021 AU 0.0010 RY 4 0 2 -73.2011538 AU -0.0000023 AU 0.0028 RY 4 0 2 -73.1101917 AU -0.0110484 AU 0.2068 RY 0 0 1 -73.0057917 AU -0.0075827 AU 0.4087 RY 4 1 2 -72.9276917 AU 0.0196407 AU 0.5104 RY 6 1 2 -72.6556517 AU -0.0114935 AU 1.1168 RY 4 1 2 -72.6555517 AU -0.0115207 AU 1.1170 RY 2 1 2 -72.6555017 AU -0.0114963 AU 1.1171 RY 4 1 2 -72.5538017 AU -0.0217666 AU 1.3410 RY 2 1 2 -72.5538017 AU -0.0217855 AU 1.3411 RY 0 1 1 -72.5537517 AU -0.0218035 AU 1.3412 RY 4 1 2 -72.3503017 AU -0.0342185 AU 1.7729 RY 2 1 2 -72.3045517 AU -0.0331648 AU 1.8623 RY 2 1 2 -72.2436517 AU -0.0501833 AU 2.0182 RY 4 1 2 -71.9831517 AU -0.0033853 AU 2.4456 RY 2 1 2 -71.9843017 AU -0.0034576 AU 2.4434 RY 0 1 1 -71.9848517 AU -0.0035017 AU 2.4424 RY 2 1 2 -71.9583017 AU -0.0127170 AU 2.5139 RY HAMILTONIAN MATRIX - SIZE = 769 34 CHANNELS CORRECT DATA READ FROM STG2 SUBROUTINE RSCT --------------- DIAGONALIZING THE HAMILTONIAN MATRIX HAMILTONIAN EIGENVECTOR 769 TO EIGENVALUE/2RY = -73.940896 SYMMETRY NUMBER 1 COMPLETE. SUBROUTINE TAPERD ----------------- LRGL = 1 NSPN = 0 NPTY = 1 NCFGP = 369 TARGET OR CORE STATE DATA ANG. MOM. SPIN NO. OF CHAN. ENERGY, AFTER CORRECTING BY, I.E. FROM HAMILTONIAN MATRIX - SIZE = 777 34 CHANNELS CORRECT DATA READ FROM STG2 SUBROUTINE RSCT --------------- DIAGONALIZING THE HAMILTONIAN MATRIX HAMILTONIAN EIGENVECTOR 777 TO EIGENVALUE/2RY = -74.298726 SYMMETRY NUMBER 2 COMPLETE. SUBROUTINE TAPERD ----------------- LRGL = 3 NSPN = 0 NPTY = 0 NCFGP = 527 TARGET OR CORE STATE DATA ANG. MOM. SPIN NO. OF CHAN. ENERGY, AFTER CORRECTING BY, I.E. FROM HAMILTONIAN MATRIX - SIZE = 1211 57 CHANNELS CORRECT DATA READ FROM STG2 SUBROUTINE RSCT --------------- DIAGONALIZING THE HAMILTONIAN MATRIX HAMILTONIAN EIGENVECTOR 1211 TO EIGENVALUE/2RY = -73.941249 SYMMETRY NUMBER 3 COMPLETE. SUBROUTINE TAPERD ----------------- LRGL = 3 NSPN = 0 NPTY = 1 NCFGP = 542 TARGET OR CORE STATE DATA ANG. MOM. SPIN NO. OF CHAN. ENERGY, AFTER CORRECTING BY, I.E. FROM HAMILTONIAN MATRIX - SIZE = 1226 57 CHANNELS CORRECT DATA READ FROM STG2 SUBROUTINE RSCT --------------- DIAGONALIZING THE HAMILTONIAN MATRIX HAMILTONIAN EIGENVECTOR 1226 TO EIGENVALUE/2RY = -74.498114 SYMMETRY NUMBER 4 COMPLETE. END OF STGH -----------