1,2-dichlorobenzene, 37Cl1.35Cl2.D4 Tue Mar 24 11:31:19 2020 14 290 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.888296615622170E+003 1.00000000E+000 /A 20000 1.367490242825264E+003 1.00000000E+000 /B 30000 7.930060696672343E+002 1.00000000E+000 /C 200 -3.569178026841235E-005 1.00000000E+000 /-DJ 1100 1.632000000000000E-005 1.00000000E-037 /-DJK 2000 -4.301000000000003E-004 1.00000000E-037 /-DK 40100 -1.200500335645680E-005 1.00000000E+000 /-dJ 41000 -1.898000000000000E-005 1.00000000E-037 /-dK 110010000 -5.870437783671816E+001 1.00000000E+000 /chi.aa*3/2 110040000 -3.133870189291483E+000 1.00000000E+000 /chi(b-c)/4 110610000 -3.688000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.779342612428945E+001 1.00000000E+000 /chi.aa*3/2 220040000 -8.423340261193427E+000 1.00000000E+000 /chi(b-c)/4 220610000 5.498000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! With diagonal Chis + DJ + dJ fitted ! ! RMS ERROR= 0.93071 0.93071 ! 1,2-dichlorobenzene, 37Cl1.35Cl2.D4 Tue Mar 24 11:31:19 2020 14 290 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.888296615622170E+003 1.00000000E+000 /A 20000 1.367490242825264E+003 1.00000000E+000 /B 30000 7.930060696672343E+002 1.00000000E+000 /C 200 -3.569178026841235E-005 1.00000000E+000 /-DJ 1100 1.632000000000000E-005 1.00000000E-037 /-DJK 2000 -4.301000000000003E-004 1.00000000E-037 /-DK 40100 -1.200500335645680E-005 1.00000000E+000 /-dJ 41000 -1.898000000000000E-005 1.00000000E-037 /-dK 110010000 -5.870437783671816E+001 1.00000000E+000 /chi.aa*3/2 110040000 -3.133870189291483E+000 1.00000000E+000 /chi(b-c)/4 110610000 -3.688000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.779342612428945E+001 1.00000000E+000 /chi.aa*3/2 220040000 -8.423340261193427E+000 1.00000000E+000 /chi(b-c)/4 220610000 5.498000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! With reasonable numerical abbreviation of predicted quartic ! and hyperfine constants ! ! RMS ERROR= 0.97638 0.97638 ! 1,2-dichlorobenzene, 3735d4 Tue Mar 24 11:30:21 2020 14 290 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.888296829773384E+003 1.00000000E+000 /A 20000 1.367490377358990E+003 1.00000000E+000 /B 30000 7.930061265264471E+002 1.00000000E+000 /C 200 -3.719000000000000E-005 1.00000000E-037 /-DJ 1100 1.632000000000000E-005 1.00000000E-037 /-DJK 2000 -4.301000000000003E-004 1.00000000E-037 /-DK 40100 -1.259000000000000E-005 1.00000000E-037 /-dJ 41000 -1.898000000000000E-005 1.00000000E-037 /-dK 110010000 -5.868730000000000E+001 1.00000000E-037 /chi.aa*3/2 110040000 -3.134440000000000E+000 1.00000000E-037 /chi(b-c)/4 110610000 -3.688000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.781090000000000E+001 1.00000000E-037 /chi.aa*3/2 220040000 -8.417460000000000E+000 1.00000000E-037 /chi(b-c)/4 220610000 5.498000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------