Glycine amide, ground state (0+ 0- doublet) Tue Oct 19 22:20:46 2021 49 1400 11 0 0.0000E+000 6.0000E+002 1.0000E+000 1.0000000000 a 1 2 0, , , , , , 0 , , 0 ,,,, 10000 9.631655614538848E+003 1.00000000E+000 /A 20000 3.986804155390063E+003 1.00000000E+000 /B 30000 2.925577540589773E+003 1.00000000E+000 /C 200 -8.206162256902923E-004 1.00000000E+000 /-DJ 1100 -3.131812344723354E-003 1.00000000E+000 /-DJK 2000 -4.593126916222034E-003 1.00000000E+000 /-DK 40100 -1.826402697085320E-004 1.00000000E+000 /-dJ 41000 -2.654172522168170E-003 1.00000000E+000 /-dK 300 1.855097938589535E-010 1.00000000E+000 /HJ 1200 -5.629317679544255E-008 1.00000000E+000 /HJK 2100 -2.263522789778642E-008 1.00000000E+000 /HKJ 3000 5.910220686442520E-008 1.00000000E+000 /HK 40200 -3.080239618315302E-010 1.00000000E+000 /hJ 41100 0.000000000000000E+000 1.00000000E-037 /hJK 42000 -0.000000000000000E+000 1.00000000E-037 /hK 10011 9.609185036063796E+003 1.00000000E+000 /A 20011 3.992036636111140E+003 1.00000000E+000 /B 30011 2.931887194685260E+003 1.00000000E+000 /C 211 -7.989920044338297E-004 1.00000000E+000 /-DJ 1111 -3.426341939547418E-003 1.00000000E+000 /-DJK 2011 -4.056304907872614E-003 1.00000000E+000 /-DK 40111 -1.860580305940119E-004 1.00000000E+000 /-dJ 41011 -1.995634629143147E-003 1.00000000E+000 /-dK 311 5.054310703093975E-010 1.00000000E+000 /HJ 1211 1.800573646047620E-008 1.00000000E+000 /HJK 2111 -4.087797021488802E-008 1.00000000E+000 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 -1.393659855462202E-007 1.00000000E+000 /hK 11 2.873556633895264E+005 1.00000000E+005 /DE 200001 -0.000000000000000E+000 1.00000000E-037 /Ga 210001 4.236901682119716E+000 1.00000000E+002 /Fbc 210101 3.059913031300559E-004 1.00000000E+000 /FbcJ 211001 4.572333981539890E-004 1.00000000E+000 /FbcK 210201 1.486379194117698E-008 1.00000000E+000 /FbcJJ 211101 1.354080583927693E-007 1.00000000E+000 /FbcJK 212001 -3.402716055725084E-007 1.00000000E+000 /FbcKK 400001 0.000000000000000E+000 1.00000000E-037 /Gb 410001 5.287384964092372E+001 1.00000000E+003 /Fca 410101 -4.017248187806497E-004 1.00000000E+000 /FcaJ 411001 2.889675076042940E-003 1.00000000E+000 /FcaK 410201 -6.676978299990829E-009 1.00000000E+000 /FcaJJ 411101 -4.507865817856664E-008 1.00000000E+000 /FcaJK 412001 2.776583770460070E-007 1.00000000E+000 /FcaKK 420001 -0.000000000000000E+000 1.00000000E-037 /c3 420101 -0.000000000000000E+000 1.00000000E-037 /c3J 421001 -0.000000000000000E+000 1.00000000E-037 /c3K 610001 0.000000000000000E+000 1.00000000E-037 /Fab ! !------------------------------------------------------------------------------ ! ! MICROWAVE RMS = 0.043764 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 0.88625 0.88625 ! Glycine amide, ground state (0+ 0- doublet) Tue Oct 19 22:20:46 2021 49 1400 11 0 0.0000E+000 6.0000E+002 1.0000E+000 1.0000000000 a 1 2 0, , , , , , 0 , , 0 ,,,, 10000 9.631655614538848E+003 1.00000000E+000 /A 20000 3.986804155390063E+003 1.00000000E+000 /B 30000 2.925577540589773E+003 1.00000000E+000 /C 200 -8.206162256902923E-004 1.00000000E+000 /-DJ 1100 -3.131812344723354E-003 1.00000000E+000 /-DJK 2000 -4.593126916222034E-003 1.00000000E+000 /-DK 40100 -1.826402697085320E-004 1.00000000E+000 /-dJ 41000 -2.654172522168170E-003 1.00000000E+000 /-dK 300 1.855097938589535E-010 1.00000000E+000 /HJ 1200 -5.629317679544255E-008 1.00000000E+000 /HJK 2100 -2.263522789778642E-008 1.00000000E+000 /HKJ 3000 5.910220686442520E-008 1.00000000E+000 /HK 40200 -3.080239618315302E-010 1.00000000E+000 /hJ 41100 0.000000000000000E+000 1.00000000E-037 /hJK 42000 -0.000000000000000E+000 1.00000000E-037 /hK 10011 9.609185036063796E+003 1.00000000E+000 /A 20011 3.992036636111140E+003 1.00000000E+000 /B 30011 2.931887194685260E+003 1.00000000E+000 /C 211 -7.989920044338297E-004 1.00000000E+000 /-DJ 1111 -3.426341939547418E-003 1.00000000E+000 /-DJK 2011 -4.056304907872614E-003 1.00000000E+000 /-DK 40111 -1.860580305940119E-004 1.00000000E+000 /-dJ 41011 -1.995634629143147E-003 1.00000000E+000 /-dK 311 5.054310703093975E-010 1.00000000E+000 /HJ 1211 1.800573646047620E-008 1.00000000E+000 /HJK 2111 -4.087797021488802E-008 1.00000000E+000 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 -1.393659855462202E-007 1.00000000E+000 /hK 11 2.873556633895264E+005 1.00000000E+005 /DE 200001 -0.000000000000000E+000 1.00000000E-037 /Ga 210001 4.236901682119716E+000 1.00000000E+002 /Fbc 210101 3.059913031300559E-004 1.00000000E+000 /FbcJ 211001 4.572333981539890E-004 1.00000000E+000 /FbcK 210201 1.486379194117698E-008 1.00000000E+000 /FbcJJ 211101 1.354080583927693E-007 1.00000000E+000 /FbcJK 212001 -3.402716055725084E-007 1.00000000E+000 /FbcKK 400001 0.000000000000000E+000 1.00000000E-037 /Gb 410001 5.287384964092372E+001 1.00000000E+003 /Fca 410101 -4.017248187806497E-004 1.00000000E+000 /FcaJ 411001 2.889675076042940E-003 1.00000000E+000 /FcaK 410201 -6.676978299990829E-009 1.00000000E+000 /FcaJJ 411101 -4.507865817856664E-008 1.00000000E+000 /FcaJK 412001 2.776583770460070E-007 1.00000000E+000 /FcaKK 420001 -0.000000000000000E+000 1.00000000E-037 /c3 420101 -0.000000000000000E+000 1.00000000E-037 /c3J 421001 -0.000000000000000E+000 1.00000000E-037 /c3K 610001 0.000000000000000E+000 1.00000000E-037 /Fab !------------------------------------------------------------------------------