3-chlorobenzonitrile F1,F coupling Mon Mar 11 12:51:04 2019 21 670 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 34 2 , , , , 1 , 1 , 1 , -1 , , a 11 1 , , , , 1 ,34 ,34 , , , 10099 2.774187266444190E+003 1.00000000E+001 /A 20099 8.876569551553267E+002 1.00000000E+000 /B 30099 6.723422375091906E+002 1.00000000E+000 /C 299 -3.219375712008719E-005 1.00000000E+000 /-DJ 1199 2.570931533055130E-004 1.00000000E+000 /-DJK 2099 -1.754788302767420E-003 1.00000000E+000 /-DK 40199 -1.181436841484640E-005 1.00000000E+000 /-delJ 41099 -6.164345994869933E-005 1.00000000E+000 /-delK 399 9.860273627881137E-012 1.00000000E+000 /HJ 1299 -1.183691056883641E-010 1.00000000E+000 /HJK 2199 2.319752754506348E-010 1.00000000E+000 /HKJ 3099 2.232657553557817E-009 1.00000000E+000 /HK 40299 4.790438541354927E-012 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 1.012657286411361E-009 1.00000000E+000 /hK 110010000 -6.627723064182474E+001 1.00000000E+000 /X.aa*3/2 110040000 -5.701694089208854E+000 1.00000000E+000 /X(b-c)/4 110610000 -4.875870690054807E+001 9.00000000E+000 /X.ab 220010000 -4.003008401529028E+000 1.00000000E+000 /X.aa*3/2 220040000 -3.247426322636520E-001 1.00000000E+000 /X(b-c)/4 220610000 2.924143471212136E+000 2.00000000E+000 /X.ab ! !------------------------------------------------------------------------------- ! Simplified relative to the 2006 version ! ! RMS ERROR= 0.65372 0.65372 ! 3-chlorobenzonitrile F1,F coupling Mon Mar 11 12:50:04 2019 21 670 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 34 2 , , , , 1 , 1 , 1 , -1 , , a 11 1 , , , , 1 ,34 ,34 , , , 10099 2.774187266444190E+003 1.00000000E+001 /A 20099 8.876569551553267E+002 1.00000000E+000 /B 30099 6.723422375091906E+002 1.00000000E+000 /C 299 -3.219375712008719E-005 1.00000000E+000 /-DJ 1199 2.570931533055130E-004 1.00000000E+000 /-DJK 2099 -1.754788302767420E-003 1.00000000E+000 /-DK 40199 -1.181436841484640E-005 1.00000000E+000 /-delJ 41099 -6.164345994869933E-005 1.00000000E+000 /-delK 399 9.860273627881137E-012 1.00000000E+000 /HJ 1299 -1.183691056883641E-010 1.00000000E+000 /HJK 2199 2.319752754506348E-010 1.00000000E+000 /HKJ 3099 2.232657553557817E-009 1.00000000E+000 /HK 40299 4.790438541354927E-012 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 1.012657286411361E-009 1.00000000E+000 /hK 110010000 -6.627723064182474E+001 1.00000000E+000 /X.aa*3/2 110040000 -5.701694089208854E+000 1.00000000E+000 /X(b-c)/4 110610000 -4.875870690054807E+001 9.00000000E+000 /X.ab 220010000 -4.003008401529028E+000 1.00000000E+000 /X.aa*3/2 220040000 -3.247426322636520E-001 1.00000000E+000 /X(b-c)/4 220610000 2.924143471212136E+000 2.00000000E+000 /X.ab ! !------------------------------------------------------------------------------- After addition of Calcutta MMW ! ! RMS ERROR= 0.65372 0.65372 ! 3-chlorobenzonitrile F1,F coupling Wed Apr 05 21:26:01 2006 29 670 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 34 2 , , , , 1 , 1 , 1 , -1 , , a 11 1 , , , , 1 ,34 ,34 , , , 10000 2.774187266444190E+003 1.00000000E+001 /A -10011 2.774187266444190E+003 1.00000000E-037 /A 20000 8.876569551553267E+002 1.00000000E+000 /B -20011 8.876569551553267E+002 1.00000000E-037 /B 30000 6.723422375091906E+002 1.00000000E+000 /C -30011 6.723422375091906E+002 1.00000000E-037 /C 200 -3.219375712008719E-005 1.00000000E+000 /-DJ -211 -3.219375712008719E-005 1.00000000E-037 /-DJ 1100 2.570931533055130E-004 1.00000000E+000 /-DJK -1111 2.570931533055130E-004 1.00000000E-037 /-DJK 2000 -1.754788302767420E-003 1.00000000E+000 /-DK -2011 -1.754788302767420E-003 1.00000000E-037 /-DK 40100 -1.181436841484640E-005 1.00000000E+000 /-delJ -40111 -1.181436841484640E-005 1.00000000E-037 /-delJ 41000 -6.164345994869933E-005 1.00000000E+000 /-delK -41011 -6.164345994869933E-005 1.00000000E-037 /-delK 311 9.860273627881137E-012 1.00000000E+000 /HJ 1211 -1.183691056883641E-010 1.00000000E+000 /HJK 2111 2.319752754506348E-010 1.00000000E+000 /HKJ 3011 2.232657553557817E-009 1.00000000E+000 /HK 40211 4.790438541354927E-012 1.00000000E+000 /hJ 41111 1.000000000000000E-031 1.00000000E-035 /hJK 42011 1.012657286411361E-009 1.00000000E+000 /hK 110010000 -6.627723064182474E+001 1.00000000E+000 /X.aa*3/2 110040000 -5.701694089208854E+000 1.00000000E+000 /X(b-c)/4 110610000 -4.875870690054807E+001 9.00000000E+000 /X.ab 220010000 -4.003008401529028E+000 1.00000000E+000 /X.aa*3/2 220040000 -3.247426322636520E-001 1.00000000E+000 /X(b-c)/4 220610000 2.924143471212136E+000 2.00000000E+000 /X.ab ! !------------------------------------------------------------------------------- ! Prior to receiving the 60+ GHz measurements from Calcutta ! ! ! RMS ERROR= 0.68560 0.68560 ! 3-chlorobenzonitrile F1,F coupling Wed Apr 05 16:51:04 2006 29 446 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 34 2 , , , , 1 , 1 , 1 , -1 , , a 11 1 , , , , 1 ,34 ,34 , , , 10000 2.774187269423887E+003 1.00000000E+001 /A -10011 2.774187269423887E+003 1.00000000E-037 /A 20000 8.876569635154617E+002 1.00000000E+000 /B -20011 8.876569635154617E+002 1.00000000E-037 /B 30000 6.723422392942822E+002 1.00000000E+000 /C -30011 6.723422392942822E+002 1.00000000E-037 /C 200 -3.219335539515835E-005 1.00000000E+000 /-DJ -211 -3.219335539515835E-005 1.00000000E-037 /-DJ 1100 2.570920180827823E-004 1.00000000E+000 /-DJK -1111 2.570920180827823E-004 1.00000000E-037 /-DJK 2000 -1.754761507287190E-003 1.00000000E+000 /-DK -2011 -1.754761507287190E-003 1.00000000E-037 /-DK 40100 -1.181362070012774E-005 1.00000000E+000 /-delJ -40111 -1.181362070012774E-005 1.00000000E-037 /-delJ 41000 -6.167195516743191E-005 1.00000000E+000 /-delK -41011 -6.167195516743191E-005 1.00000000E-037 /-delK 311 9.818599633536929E-012 1.00000000E+000 /HJ 1211 -1.180526936082158E-010 1.00000000E+000 /HJK 2111 2.323208292160017E-010 1.00000000E+000 /HKJ 3011 2.223802720453738E-009 1.00000000E+000 /HK 40211 4.760875820970011E-012 1.00000000E+000 /hJ 41111 1.000000000000000E-031 1.00000000E-035 /hJK 42011 1.017956728795740E-009 1.00000000E+000 /hK 110010000 -6.627719468552813E+001 1.00000000E+000 /X.aa*3/2 110040000 -5.701700539388344E+000 1.00000000E+000 /X(b-c)/4 110610000 -4.875822805788963E+001 9.00000000E+000 /X.ab 220010000 -4.002976520527751E+000 1.00000000E+000 /X.aa*3/2 220040000 -3.247340555626486E-001 1.00000000E+000 /X(b-c)/4 220610000 2.923762250831594E+000 2.00000000E+000 /X.ab ! !------------------------------------------------------------------------------- ! ! Starting ! 3-chlorobenzonitrile F1,F coupling Mon Oct 24 09:57:57 2005 29 66 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 34 2 , , , , 1 , 1 , 1 , -1 , , a 11 1 , , , , 1 ,34 ,34 , , , 10000 2.774186619410422E+003 1.00000000E+001 /A -10011 2.774186619410422E+003 1.00000000E+001 /A 20000 8.876568948001110E+002 1.00000000E+000 /B -20011 8.876568948001110E+002 1.00000000E+000 /B 30000 6.723423584371006E+002 1.00000000E+000 /C -30011 6.723423584371006E+002 1.00000000E+000 /C 200 -3.080810000000000E-005 1.00000000E-035 /-DJ -211 -3.080810000000000E-005 1.00000000E-035 /-DJ 1100 2.445000000000000E-004 1.00000000E-035 /-DJK -1111 2.445000000000000E-004 1.00000000E-035 /-DJK 2000 -1.675000000000000E-003 1.00000000E-035 /-DK -2011 -1.675000000000000E-003 1.00000000E-035 /-DK 40100 -1.117000000000000E-005 1.00000000E-035 /-delJ -40111 -1.117000000000000E-005 1.00000000E-035 /-delJ 41000 -5.729000000000003E-005 1.00000000E-035 /-delK -41011 -5.729000000000003E-005 1.00000000E-035 /-delK 311 9.601608046711441E-012 1.00000000E+000 /HJ 1211 -1.180360000000000E-010 1.00000000E-035 /HJK 2111 2.341500000000000E-010 1.00000000E-035 /HKJ 3011 2.228684000000000E-009 1.00000000E-035 /HK 40211 4.765000000000002E-012 1.00000000E-035 /hJ 41111 1.000000000000000E-031 1.00000000E-035 /hJK 42011 1.019584000000000E-009 1.00000000E-035 /hK 110010000 -6.627921999324899E+001 1.00000000E+000 /X.aa*3/2 110040000 -5.701569815850914E+000 1.00000000E+000 /X(b-c)/4 110610000 -4.876044473740987E+001 9.00000000E+000 /X.ab 220010000 -4.004261489841448E+000 1.00000000E+000 /X.aa*3/2 220040000 -3.251532483577944E-001 1.00000000E+000 /X(b-c)/4 220610000 2.918415519771752E+000 2.00000000E+000 /X.ab !-------------------------------------------------------------------------------