Phenol, v=newb (Bist et al. = 18b,B2 403cm-1) Wed Jan 19 16:16:01 2022 21 178 11 0 0.0000E+000 6.0000E+001 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 1., 2., -1 , , 0 ,,,, , , 1, , , , 1, 2., 1., , ,,,,, 10000 5.667211235496973E+003 1.00000000E+000 /A(0+) 20000 2.618617336534794E+003 1.00000000E+000 /B(0+) 30000 1.788659340904884E+003 1.00000000E+000 /C(0+) 10011 5.667199258164430E+003 1.00000000E+000 /A(0-) 20011 2.618617294653396E+003 1.00000000E+000 /B(0-) 30011 1.788659374267559E+003 1.00000000E+000 /C(0-) 299 -1.201954772257561E-004 1.00000000E+000 /-DelJ(0+) 1199 -9.268640496411397E-004 1.00000000E+000 /-DelJK(0+) 2099 3.363022722162250E-005 1.00000000E+000 /-DelK(0+) 40199 -4.270281013744338E-005 1.00000000E+000 /-delJ(0+) 41099 1.338878399384315E-004 1.00000000E+000 /-delK(0+) 399 0.000000000000000E+000 1.00000000E-037 /HJ 1299 -1.278561200286382E-006 1.00000000E+000 /HJK 2199 -0.000000000000000E+000 1.00000000E-037 /HKJ 3099 -0.000000000000000E+000 1.00000000E-037 /HK 40299 -1.225563604144398E-009 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 -5.549823302464846E-006 1.00000000E+000 /hK 11 3.817269152061358E+001 1.00000000E+000 /DelE 610001 6.958510385463431E+000 1.00000000E+001 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! !------------------------------------------------------------------------------- ! Same sextic set as found optimum for newviba ! ! RMS ERROR= 0.96502 0.96502 ! Phenol, v=newb Fri Jan 07 23:24:42 2022 21 178 11 0 0.0000E+000 6.0000E+001 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 1., 2., -1 , , 0 ,,,, , , 1, , , , 1, 2., 1., , ,,,,, 10000 5.667211235496973E+003 1.00000000E+000 /A(0+) 20000 2.618617336534794E+003 1.00000000E+000 /B(0+) 30000 1.788659340904884E+003 1.00000000E+000 /C(0+) 10011 5.667199258164430E+003 1.00000000E+000 /A(0-) 20011 2.618617294653396E+003 1.00000000E+000 /B(0-) 30011 1.788659374267559E+003 1.00000000E+000 /C(0-) 299 -1.201954772257561E-004 1.00000000E+000 /-DelJ(0+) 1199 -9.268640496411394E-004 1.00000000E+000 /-DelJK(0+) 2099 3.363022722162250E-005 1.00000000E+000 /-DelK(0+) 40199 -4.270281013744338E-005 1.00000000E+000 /-delJ(0+) 41099 1.338878399384315E-004 1.00000000E+000 /-delK(0+) 399 0.000000000000000E+000 1.00000000E-037 /HJ 1299 -1.278561200286382E-006 1.00000000E+000 /HJK 2199 -0.000000000000000E+000 1.00000000E-037 /HKJ 3099 -0.000000000000000E+000 1.00000000E-037 /HK 40299 -1.225563604144398E-009 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 -5.549823302464846E-006 1.00000000E+000 /hK 11 3.817269152061358E+001 1.00000000E+000 /DelE 610001 6.958510385463431E+000 1.00000000E+001 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! ! !-------------------------------------------------------------------------------