(H2O...DOH)...H79Br: S Fri Oct 06 11:04:08 2017 14 23 10 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 6.749230717815861E+003 1.00000000E+000 /A 20000 2.032529261309530E+003 1.00000000E+000 /B 30000 1.565132683789790E+003 1.00000000E+000 /C 200 -3.846244184424751E-003 1.00000000E+000 /-DJ 1100 -8.583773896894525E-003 1.00000000E+000 /-DJK 2000 5.900000000000000E-002 1.00000000E-037 /-DK 40100 -9.462569138003950E-004 1.00000000E+000 /-delJ 41000 -1.200000000000000E-002 1.00000000E-037 /-delK 110010000 2.501109603496770E+002 1.00000000E+000 /chi.aa*3/2 110040000 6.306993903106201E+001 1.00000000E+000 /chi(b-c)/4 110610000 -2.852006889658280E+002 1.00000000E+000 /chi.ab 10010000 0.000000000000000E+000 1.00000000E-037 /M.aa {+IMJ 10020000 0.000000000000000E+000 1.00000000E-037 /M.bb {+IMJ -10030000 0.000000000000000E+000 1.00000000E-037 /M.cc {+IMJ ! !------------------------------------------------------------------------------ ! ! Legacy ! (H2O...DOH)...H79Br: S 14 43 10 0 .1000E-11 .5000E+01 .1000E+01 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 .674923071781586E+04 .99999997E+02 20000 .203252926130953E+04 .99999997E+02 30000 .156513268378979E+04 .99999997E+02 200 -.384624418442475E-02 .99999997E+01 1100 -.858377389689452E-02 .99999997E+01 2000 .590000000000000E-01 .99999997E-19 40100 -.946256913800395E-03 .99999997E+01 41000 -.120000000000000E-01 .99999997E-19 110010000 .250110960349677E+03 .99999997E+02 110040000 .630699390310620E+02 .99999997E+02 110610000 -.285200688965828E+03 .99999997E+02 10010000 .100000000000000E-15 .99999997E-19 10020000 .100000000000000E-15 .99999997E-19 -10030000 .100000000000000E-15 .99999997E-19 ! !------------------------------------------------------------------------------