Benzonitrile nu22 (11) and nu33 (22) A-red Wed Aug 08 09:22:57 2018 72 7573 22 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 a 1 3 0, , , 1 , 5. , 3. , -1 , , 0 ,,,, a 1 1 0, , , 1 , 3. , 5. , -1 , , 0 ,,,, a 1 2 0, , , 1 , 3. , 5. , , , 0 ,,,, 10000 5.655265370579780E+003 1.00000000E-037 /A 20000 1.546875780387731E+003 1.00000000E-037 /B 30000 1.214404077162266E+003 1.00000000E-037 /C 200 -4.526525352634814E-005 1.00000000E-037 /-DJ 1100 -9.379056217728069E-004 1.00000000E-037 /-DJK 2000 -2.423446555825797E-004 1.00000000E-037 /-DK 40100 -1.101589304440828E-005 1.00000000E-037 /-dJ 41000 -6.090878278009080E-004 1.00000000E-037 /-dK 300 5.126539105193758E-013 1.00000000E-037 /HJ 1200 1.543516498378209E-009 1.00000000E-037 /HJK 2100 -7.849131585804296E-009 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 1.412564680486734E-012 1.00000000E-037 /hJ 41100 7.430616112743974E-010 1.00000000E-037 /hJK 42000 7.105525376158403E-009 1.00000000E-037 /hK 400 5.852408016122587E-017 1.00000000E-037 /LJ 1300 -2.085924726895259E-015 1.00000000E-037 /LJJK 2200 0.000000000000000E+000 1.00000000E-037 /LJK 3100 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4000 4.467425100256513E-012 1.00000000E-037 /LK 10011 5.654633275068582E+003 1.00000000E+002 /A22 20011 1.548621156832998E+003 1.00000000E+001 /B 30011 1.216238171771849E+003 1.00000000E+001 /C 211 -4.599491813075891E-005 1.00000000E+000 /-DJ 1111 -9.471103121449682E-004 1.00000000E+000 /-DJK 2011 -2.423000000000000E-004 1.00000000E-037 /-DK 40111 -1.108367716806890E-005 1.00000000E+000 /-dJ 41011 -6.073130110728470E-004 1.00000000E+000 /-dK 311 1.165278564666968E-012 1.00000000E+000 /HJ 1211 1.391545489232067E-009 1.00000000E+000 /HJK 2111 -6.200299742465202E-009 1.00000000E+000 /HKJ 3011 0.000000000000000E+000 1.00000000E-037 /HK 40211 1.412564680486734E-012 1.00000000E-037 /hJ 41111 7.490688062719986E-010 1.00000000E+000 /hJK 42011 7.105525376158403E-009 1.00000000E-037 /hK 411 5.852408016122587E-017 1.00000000E-037 /LJ 1311 -2.085924726895259E-015 1.00000000E-037 /LJJK 2211 -0.000000000000000E+000 1.00000000E-037 /LJK 3111 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4011 4.467425100256513E-012 1.00000000E-037 /LK 10022 5.654596725278574E+003 1.00000000E+002 /A33 20022 1.549725939982257E+003 1.00000000E+001 /B 30022 1.215222892344729E+003 1.00000000E+001 /C 222 -4.617155343103603E-005 1.00000000E+000 /-DJ 1122 -9.071081647716016E-004 1.00000000E+000 /-DJK 2022 -2.423000000000000E-004 1.00000000E-037 /-DK 40122 -1.136762124778706E-005 1.00000000E+000 /-dJ 41022 -6.121102362263986E-004 1.00000000E+000 /-dK 322 6.757898864664511E-013 1.00000000E+000 /HJ 1222 1.654613084633257E-009 1.00000000E+000 /HJK 2122 -9.063233950882149E-009 1.00000000E+000 /HKJ 3022 -0.000000000000000E+000 1.00000000E-037 /HK 40222 1.412564680486734E-012 1.00000000E-037 /hJ 41122 6.729170985072746E-010 1.00000000E+000 /hJK 42022 7.105525376158403E-009 1.00000000E-037 /hK 422 5.852408016122587E-017 1.00000000E-037 /LJ 1322 -2.085924726895259E-015 1.00000000E-037 /LJJK 2222 0.000000000000000E+000 1.00000000E-037 /LJK 3122 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4022 4.467425100256513E-012 1.00000000E-037 /LK 11 4.350000000000000E+006 1.00000000E-037 /E22=145 -22 4.350000000000000E+006 1.00000000E-037 22 5.728489651054457E+005 1.00000000E+001 /E33-E22 200012 9.537289893113572E+003 5.00000000E+003 /Ga 200112 -4.585405506442253E-003 1.00000000E+000 /GaJ 201012 0.000000000000000E+000 1.00000000E-037 /GaK 200212 -0.000000000000000E+000 1.00000000E-037 /GaJJ 202012 0.000000000000000E+000 1.00000000E-037 /GaJK 202012 0.000000000000000E+000 1.00000000E-037 /GaKK 210012 -4.074775307702210E-001 1.00000000E+000 /Fbc 210112 0.000000000000000E+000 1.00000000E-037 /FbcJ 211012 -9.840719595628821E-006 1.00000000E+000 /FbcK ! !------------------------------------------------------------------------------ ! Using sum and difference construction for the excited state As ! ! RMS ERROR= 0.71117 0.71117 ! from the VAR file: ! 10011 5.654615000178208E+003 9.89910043E-004 /(A2+A3)/2 5654.6150001782 ! -10022 5.654615000178208E+003 9.89910043E-004 ! 5654.615000178208 ! 10011 1.792365153241281E-002 2.90916501E+000 /(A2-A3)/2 0.01792365153241281 ! -10022 -1.792365153241281E-002 2.90916501E+000 ! 0.01792365153241281 ! ! A22= 5654.63292382974041281 ! A33= 5654.59707652667558719 ! Benzonitrile nu22 (11) and nu33 (22) A-red Fri Mar 02 15:22:45 2018 74 7573 22 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 a 1 3 0, , , 1 , 5. , 3. , -1 , , 0 ,,,, a 1 1 0, , , 1 , 3. , 5. , -1 , , 0 ,,,, a 1 2 0, , , 1 , 3. , 5. , , , 0 ,,,, 10000 5.655265370579780E+003 1.00000000E-037 /A 20000 1.546875780387731E+003 1.00000000E-037 /B 30000 1.214404077162266E+003 1.00000000E-037 /C 200 -4.526525352634814E-005 1.00000000E-037 /-DJ 1100 -9.379056217728069E-004 1.00000000E-037 /-DJK 2000 -2.423446555825797E-004 1.00000000E-037 /-DK 40100 -1.101589304440828E-005 1.00000000E-037 /-dJ 41000 -6.090878278009080E-004 1.00000000E-037 /-dK 300 5.126539105193758E-013 1.00000000E-037 /HJ 1200 1.543516498378209E-009 1.00000000E-037 /HJK 2100 -7.849131585804296E-009 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 1.412564680486734E-012 1.00000000E-037 /hJ 41100 7.430616112743974E-010 1.00000000E-037 /hJK 42000 7.105525376158403E-009 1.00000000E-037 /hK 400 5.852408016122579E-017 1.00000000E-037 /LJ 1300 -2.085924726895259E-015 1.00000000E-037 /LJJK 2200 0.000000000000000E+000 1.00000000E-037 /LJK 3100 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4000 4.467425100256513E-012 1.00000000E-037 /LK 10011 5.654615000178208E+003 1.00000000E+002 /(A2+A3)/2 -10022 5.654615000178208E+003 1.00000000E-037 10011 1.792365153241281E-002 1.00000000E+002 /(A2-A3)/2 -10022 -1.792365153241281E-002 1.00000000E-037 20011 1.548621156839378E+003 1.00000000E+001 /B 30011 1.216238171767554E+003 1.00000000E+001 /C 211 -4.599491818568835E-005 1.00000000E+000 /-DJ 1111 -9.471102548717661E-004 1.00000000E+000 /-DJK 2011 -2.423000000000000E-004 1.00000000E-037 /-DK 40111 -1.108367720822091E-005 1.00000000E+000 /-dJ 41011 -6.073130159210031E-004 1.00000000E+000 /-dK 311 1.165277832474053E-012 1.00000000E+000 /HJ 1211 1.391545826182794E-009 1.00000000E+000 /HJK 2111 -6.200277240005050E-009 1.00000000E+000 /HKJ 3011 0.000000000000000E+000 1.00000000E-037 /HK 40211 1.412564680486734E-012 1.00000000E-037 /hJ 41111 7.490692823496151E-010 1.00000000E+000 /hJK 42011 7.105525376158403E-009 1.00000000E-037 /hK 411 5.852408016122579E-017 1.00000000E-037 /LJ 1311 -2.085924726895259E-015 1.00000000E-037 /LJJK 2211 0.000000000000000E+000 1.00000000E-037 /LJK 3111 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4011 4.467425100256513E-012 1.00000000E-037 /LK 20022 1.549725939986995E+003 1.00000000E+001 /B 30022 1.215222892338083E+003 1.00000000E+001 /C 222 -4.617155337518022E-005 1.00000000E+000 /-DJ 1122 -9.071082220664704E-004 1.00000000E+000 /-DJK 2022 -2.423000000000000E-004 1.00000000E-037 /-DK 40122 -1.136762124679594E-005 1.00000000E+000 /-dJ 41022 -6.121102315012445E-004 1.00000000E+000 /-dK 322 6.757910655414053E-013 1.00000000E+000 /HJ 1222 1.654612738003298E-009 1.00000000E+000 /HJK 2122 -9.063256386821073E-009 1.00000000E+000 /HKJ 3022 -0.000000000000000E+000 1.00000000E-037 /HK 40222 1.412564680486734E-012 1.00000000E-037 /hJ 41122 6.729166131250803E-010 1.00000000E+000 /hJK 42022 7.105525376158403E-009 1.00000000E-037 /hK 422 5.852408016122579E-017 1.00000000E-037 /LJ 1322 -2.085924726895259E-015 1.00000000E-037 /LJJK 2222 -0.000000000000000E+000 1.00000000E-037 /LJK 3122 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4022 4.467425100256513E-012 1.00000000E-037 /LK 11 4.350000000000000E+006 1.00000000E-037 /E22=145 -22 4.350000000000000E+006 1.00000000E-037 22 5.728489650982075E+005 1.00000000E+001 /E33-E22 200012 9.537279345982151E+003 5.00000000E+003 /Ga 200112 -4.585410335783783E-003 1.00000000E+000 /GaJ 201012 -0.000000000000000E+000 1.00000000E-037 /GaK 200212 -0.000000000000000E+000 1.00000000E-037 /GaJJ 202012 -0.000000000000000E+000 1.00000000E-037 /GaJK 202012 -0.000000000000000E+000 1.00000000E-037 /GaKK 210012 -4.074842916163586E-001 1.00000000E+000 /Fbc 210112 0.000000000000000E+000 1.00000000E-037 /FbcJ 211012 -9.840643442118933E-006 1.00000000E+000 /FbcK ! !------------------------------------------------------------------------------ ! Final: G.s. constants are those from the global fit of ! resolved and hypefine unresolved data ! ! MICROWAVE lines fitted lines lines RMS RMS ERROR ! total dv=0 dv.ne.0 UNFITTD e>900 ! v"= 1 3001 2990 11 0 0 0.033680 0.67360 ! v"= 2 2933 2922 11 0 0 0.037337 0.74675 ! ------------------------------------------------------------------------- ! total: 5934 5912 22 0 0 0.035535 0.71070 ! ! J range Ka range freq. range ! ! v"= 1 36 147 0 47 103163 359867 ! v"= 2 36 147 0 47 103226 359917 ! ! RMS ERROR= 0.71117 0.71116 ! ! Benzonitrile nu22 (11) and nu33 (22) A-red Fri Mar 02 15:05:01 2018 72 7573 22 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 a 1 3 0, , , 1 , 5. , 3. , -1 , , 0 ,,,, a 1 1 0, , , 1 , 3. , 5. , -1 , , 0 ,,,, a 1 2 0, , , 1 , 3. , 5. , , , 0 ,,,, 10000 5.655265370579780E+003 1.00000000E-037 /A 20000 1.546875780387731E+003 1.00000000E-037 /B 30000 1.214404077162266E+003 1.00000000E-037 /C 200 -4.526525352634814E-005 1.00000000E-037 /-DJ 1100 -9.379056217728069E-004 1.00000000E-037 /-DJK 2000 -2.423446555825797E-004 1.00000000E-037 /-DK 40100 -1.101589304440828E-005 1.00000000E-037 /-dJ 41000 -6.090878278009080E-004 1.00000000E-037 /-dK 300 5.126539105193758E-013 1.00000000E-037 /HJ 1200 1.543516498378209E-009 1.00000000E-037 /HJK 2100 -7.849131585804296E-009 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 1.412564680486734E-012 1.00000000E-037 /hJ 41100 7.430616112743974E-010 1.00000000E-037 /hJK 42000 7.105525376158403E-009 1.00000000E-037 /hK 400 5.852408016122586E-017 1.00000000E-037 /LJ 1300 -2.085924726895259E-015 1.00000000E-037 /LJJK 2200 0.000000000000000E+000 1.00000000E-037 /LJK 3100 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4000 4.467425100256513E-012 1.00000000E-037 /LK 10011 5.654633275068582E+003 1.00000000E+002 /A22 20011 1.548621156832998E+003 1.00000000E+001 /B 30011 1.216238171771849E+003 1.00000000E+001 /C 211 -4.599491813075891E-005 1.00000000E+000 /-DJ 1111 -9.471103121449682E-004 1.00000000E+000 /-DJK 2011 -2.423000000000000E-004 1.00000000E-037 /-DK 40111 -1.108367716806890E-005 1.00000000E+000 /-dJ 41011 -6.073130110728470E-004 1.00000000E+000 /-dK 311 1.165278564666968E-012 1.00000000E+000 /HJ 1211 1.391545489232067E-009 1.00000000E+000 /HJK 2111 -6.200299742465202E-009 1.00000000E+000 /HKJ 3011 0.000000000000000E+000 1.00000000E-037 /HK 40211 1.412564680486734E-012 1.00000000E-037 /hJ 41111 7.490688062719985E-010 1.00000000E+000 /hJK 42011 7.105525376158403E-009 1.00000000E-037 /hK 411 5.852408016122586E-017 1.00000000E-037 /LJ 1311 -2.085924726895259E-015 1.00000000E-037 /LJJK 2211 -0.000000000000000E+000 1.00000000E-037 /LJK 3111 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4011 4.467425100256513E-012 1.00000000E-037 /LK 10022 5.654596725278574E+003 1.00000000E+002 /A33 20022 1.549725939982257E+003 1.00000000E+001 /B 30022 1.215222892344729E+003 1.00000000E+001 /C 222 -4.617155343103603E-005 1.00000000E+000 /-DJ 1122 -9.071081647716016E-004 1.00000000E+000 /-DJK 2022 -2.423000000000000E-004 1.00000000E-037 /-DK 40122 -1.136762124778706E-005 1.00000000E+000 /-dJ 41022 -6.121102362263985E-004 1.00000000E+000 /-dK 322 6.757898864664510E-013 1.00000000E+000 /HJ 1222 1.654613084633257E-009 1.00000000E+000 /HJK 2122 -9.063233950882149E-009 1.00000000E+000 /HKJ 3022 -0.000000000000000E+000 1.00000000E-037 /HK 40222 1.412564680486734E-012 1.00000000E-037 /hJ 41122 6.729170985072746E-010 1.00000000E+000 /hJK 42022 7.105525376158403E-009 1.00000000E-037 /hK 422 5.852408016122586E-017 1.00000000E-037 /LJ 1322 -2.085924726895259E-015 1.00000000E-037 /LJJK 2222 0.000000000000000E+000 1.00000000E-037 /LJK 3122 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4022 4.467425100256513E-012 1.00000000E-037 /LK 11 4.350000000000000E+006 1.00000000E-037 /E22=145 -22 4.350000000000000E+006 1.00000000E-037 22 5.728489651054457E+005 1.00000000E+001 /E33-E22 200012 9.537289893113572E+003 5.00000000E+003 /Ga 200112 -4.585405506442253E-003 1.00000000E+000 /GaJ 201012 0.000000000000000E+000 1.00000000E-037 /GaK 200212 -0.000000000000000E+000 1.00000000E-037 /GaJJ 202012 0.000000000000000E+000 1.00000000E-037 /GaJK 202012 0.000000000000000E+000 1.00000000E-037 /GaKK 210012 -4.074775307702210E-001 1.00000000E+000 /Fbc 210112 0.000000000000000E+000 1.00000000E-037 /FbcJ 211012 -9.840719595628819E-006 1.00000000E+000 /FbcK ! !------------------------------------------------------------------------------ !------------------------------------------------------------------------------