diethylether TG ground state, WATSON A Ir Tue Oct 03 19:31:51 2017 25 2130 3 0 0.0000E+000 7.0000E+000 1.0000E+000 1.0000000000 'a' 1 1 0 70 0 1 1 1 1 1 10000 1.357209036606673E+004 1.00000000E+000 /A 20000 2.495419822783706E+003 1.00000000E+000 /B 30000 2.340388422904376E+003 1.00000000E+000 /C 200 -7.695460485348377E-004 1.00000000E+000 /-DJ 1100 6.323558704452943E-003 1.00000000E+000 /-DJK 2000 -1.064157691188390E-001 1.00000000E+000 /-DK 40100 -1.345431681855011E-004 1.00000000E+000 /-delJ 41000 -2.868339405153000E-003 1.00000000E+000 /-delK 300 6.325174400834588E-011 1.00000000E+000 /HJ 1200 1.589127866270498E-007 1.00000000E+000 /HJJK 2100 -1.509981664265636E-006 1.00000000E+000 /HJKK 3000 -1.037859403973073E-006 1.00000000E+000 /HK 40200 -3.068499419521524E-010 1.00000000E+000 /phiJJ 41100 -1.214265126210660E-007 1.00000000E+000 /phiJK 42000 1.791992555480021E-005 1.00000000E+000 /phiKK 400 0.000000000000000E+000 1.00000000E-037 /LJ 1300 -6.327934597535255E-012 1.00000000E+000 /LJJK 2200 -6.696088206090455E-012 1.00000000E+000 /LKJ 3100 -7.949598401389721E-011 1.00000000E+000 /LKKJ 4000 -1.069871355944627E-009 1.00000000E+000 /LK 40300 0.000000000000000E+000 1.00000000E-037 /lj 41200 0.000000000000000E+000 1.00000000E-037 /ljk 42100 -6.219811387925606E-010 1.00000000E+000 /lkj 43000 0.000000000000000E+000 1.00000000E-037 /lk 5000 0.000000000000000E+000 1.00000000E-037 /PK ! !------------------------------------------------------------------------------- ! Legacy ! diethylether TG ground state, WATSON A Ir Fri Nov 28 18:31:16 2003 25 2130 3 0 0.0000E+000 7.0000E+000 1.0000E+000 1.0000000000 'a' 1 1 0 70 0 1 1 1 1 1 10000 1.357209036606673E+004 1.00000000E+033 /A 20000 2.495419822783706E+003 1.00000000E+033 /B 30000 2.340388422904376E+003 1.00000000E+033 /C 200 -7.695460485348376E-004 1.00000000E+033 /-DJ 1100 6.323558704452942E-003 1.00000000E+033 /-DJK 2000 -1.064157691188390E-001 1.00000000E+033 /-DK 40100 -1.345431681855011E-004 1.00000000E+033 /-delJ 41000 -2.868339405153000E-003 1.00000000E+033 /-delK 300 6.325174400834587E-011 1.00000000E+033 /HJ 1200 1.589127866270498E-007 1.00000000E+033 /HJJK 2100 -1.509981664265636E-006 1.00000000E+033 /HJKK 3000 -1.037859403973073E-006 1.00000000E+033 /HK 40200 -3.068499419521524E-010 1.00000000E+033 /phiJJ 41100 -1.214265126210660E-007 1.00000000E+033 /phiJK 42000 1.791992555480021E-005 1.00000000E+033 /phiKK 400 1.000000000000000E-025 1.00000000E-033 /LJ 1300 -6.327934597535254E-012 1.00000000E+033 /LJJK 2200 -6.696088206090453E-012 1.00000000E+033 /LKJ 3100 -7.949598401389721E-011 1.00000000E+033 /LKKJ 4000 -1.069871355944627E-009 1.00000000E+033 /LK 40300 1.000000000000000E-025 1.00000000E-033 /lj 41200 1.000000000000000E-025 1.00000000E-033 /ljk 42100 -6.219811387925605E-010 1.00000000E+033 /lkj 43000 1.000000000000000E-025 1.00000000E-033 /lk 5000 1.000000000000000E-025 1.00000000E-033 /PK ! !-------------------------------------------------------------------------------