2-aminopyridine 5D, O+ state (ground) Mon Sep 20 14:33:19 2021 15 47 5 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -3 , 1.0, 1.0, , , 1,,,,,,,,,, 10000 5.778433860717320E+003 1.00000000E+000 /A 20000 2.613825913548434E+003 1.00000000E+000 /B 30000 1.801462622461815E+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 3.600536492929742E+000 1.00000000E+000 /X.aa*3/2 110040000 1.505555425497435E+000 1.00000000E+000 /X(b-c)/4 110610000 -0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 -4.839222092696794E-002 1.00000000E+000 /X.aa*3/2 220040000 -1.169478753246339E+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: quartics from parent ! chia_ab for N2 as estimated from computations ! ! MICROWAVE RMS = 0.003907 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.95326 1.95326 ! ! 2-aminopyridine 5D, O+ state (ground) Mon Sep 20 14:21:18 2021 15 47 5 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -3 , 1.0, 1.0, , , 1,,,,,,,,,, 10000 5.778433860717320E+003 1.00000000E+000 /A 20000 2.613825913548434E+003 1.00000000E+000 /B 30000 1.801462622461815E+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 3.600536492929742E+000 1.00000000E+000 /X.aa*3/2 110040000 1.505555425497435E+000 1.00000000E+000 /X(b-c)/4 110610000 -0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 -4.839222092696792E-002 1.00000000E+000 /X.aa*3/2 220040000 -1.169478753246339E+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 ! !-------------------------------------------------------------------------------