2-aminopyridine(6D), O+ state (ground) Mon Sep 20 15:04:22 2021 14 47 15 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 a 33 1 0 , , , -3 , 1.0, 1.0, , , 1,,,,,,,,,, 10000 5.485855993349675E+003 1.00000000E+000 /A 20000 2.700454094651768E+003 1.00000000E+000 /B 30000 1.811367491215153E+003 1.00000000E+000 /C 299 -1.374000000000000E-004 1.00000000E-037 /-DJ 1199 -2.026000000000000E-004 1.00000000E-037 /-DJK 2099 -9.370000000000001E-004 1.00000000E-037 /-DK 40199 -4.581000000000000E-005 1.00000000E-037 /-dJ 41099 -3.656000000000002E-004 1.00000000E-037 /-dK 110010000 3.573212235179049E+000 1.00000000E+000 /X.aa*3/2 110040000 1.502050737528072E+000 1.00000000E+000 /X(b-c)/4 110610000 -0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 2.256999862541872E-001 1.00000000E+000 /X.aa*3/2 220040000 -1.217110053675669E+000 1.00000000E+000 /X(b-c)/4 220610000 2.920000000000000E+000 1.00000000E-037 /X.ab 220410000 0.000000000000000E-000 1.00000000E-037 /X.ac ! !------------------------------------------------------------------------- ! Final: parent quartics ! chiab(2) from parent (even though there is some isotopic rotation) ! ! MICROWAVE RMS = 0.004354 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 2.17724 2.17724 ! 2-aminopyridine(6D), O+ state (ground) Mon Sep 20 14:59:01 2021 14 47 15 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -3 , 1.0, 1.0, , , 1,,,,,,,,,, 10000 5.485855993068823E+003 1.00000000E+000 /A 20000 2.700454094134085E+003 1.00000000E+000 /B 30000 1.811367491449925E+003 1.00000000E+000 /C 299 -1.374000000000000E-004 1.00000000E-037 /-DJ 1199 -2.026000000000000E-004 1.00000000E-037 /-DJK 2099 -9.370000000000001E-004 1.00000000E-037 /-DK 40199 -4.581000000000000E-005 1.00000000E-037 /-dJ 41099 -3.656000000000002E-004 1.00000000E-037 /-dK 110010000 3.573215031314760E+000 1.00000000E+000 /X.aa*3/2 110040000 1.502050963873958E+000 1.00000000E+000 /X(b-c)/4 110610000 0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 2.256973734853069E-001 1.00000000E+000 /X.aa*3/2 220040000 -1.217103381894792E+000 1.00000000E+000 /X(b-c)/4 220610000 2.920000000000000E+000 1.00000000E-037 /X.ab 220410000 0.000000000000000E-000 1.00000000E-037 /X.ac ! !-------------------------------------------------------------------------