VINYL CYANIDE - CD ground state, A-reduction Mon Feb 14 19:22:46 2011 71 3953 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654826129054E+004 1.00000000E+000 /A 20000 4.934396194190177E+003 1.00000000E+000 /B 30000 4.388343885046402E+003 1.00000000E+000 /C 200 -2.034838092325039E-003 1.00000000E+000 /-DJ 1100 4.430091837306423E-002 1.00000000E+000 /-DJK 2000 -1.300298964109193E+000 1.00000000E+000 /-DK 40100 -4.587602132627973E-004 1.00000000E+000 /-dJ 41000 -2.213140375303420E-002 1.00000000E+000 /-dK 300 5.406689547081148E-009 1.00000000E+000 /HJ 1200 8.038636899169417E-008 1.00000000E+000 /HJK 2100 -3.336551097312243E-006 1.00000000E+000 /HKJ 3000 1.157039634302781E-004 1.00000000E+000 /HK 40200 2.114778912504134E-009 1.00000000E+000 /hJ 41100 1.383082675232891E-007 1.00000000E+000 /hJK 42000 1.898114297315987E-005 1.00000000E+000 /hK 400 -2.105092581299603E-014 1.00000000E+000 /LJ 1300 -1.046636606409118E-012 1.00000000E+000 /LJJK 2200 1.376621528265689E-010 1.00000000E+000 /LJK 3100 -1.699620441948158E-010 1.00000000E+000 /LKKJ 4000 -1.109858109470071E-008 1.00000000E+000 /LK 40300 -9.432930711748177E-015 1.00000000E+000 /lJ 41200 -9.244513419746409E-013 1.00000000E+000 /lJK 42100 -7.828002659734357E-011 1.00000000E+000 /lKJ 43000 -4.704428504839157E-010 1.00000000E+000 /lK 3200 6.157730023420411E-014 1.00000000E+000 /PKJ 4100 -3.012840389942911E-014 1.00000000E+000 /PKKJ 5000 7.084030336875393E-013 1.00000000E+000 /PK 10011 3.963403011445253E+004 1.00000000E+000 /A 20011 4.953677641008862E+003 1.00000000E+000 /B 30011 4.395545210452601E+003 1.00000000E+000 /C 211 -2.059369060120915E-003 1.00000000E+000 /-DJ 1111 3.980340539091352E-002 1.00000000E+000 /-DJK 2011 -1.003161179995389E+000 1.00000000E+000 /-DK 40111 -4.700983261712038E-004 1.00000000E+000 /-dJ 41011 -2.313856801104835E-002 1.00000000E+000 /-dK 311 5.387534388139882E-009 1.00000000E+000 /HJ 1211 1.055267874589983E-007 1.00000000E+000 /HJK 2111 -1.006120447784812E-006 1.00000000E+000 /HKJ 3011 -5.503470164295352E-005 1.00000000E+000 /HK 40211 2.141477437615597E-009 1.00000000E+000 /hJ 41111 1.712624445298140E-007 1.00000000E+000 /hJK 42011 1.960416747324403E-005 1.00000000E+000 /hK 411 -2.127416691517320E-014 1.00000000E+000 /LJ 1311 -2.019898767843864E-012 1.00000000E+000 /LJJK 2211 -7.617654518701308E-010 1.00000000E+000 /LJK 3111 9.466450318194328E-010 1.00000000E+000 /LKKJ 4011 9.246321219677338E-008 1.00000000E+000 /LK 40311 -1.021919694321545E-014 1.00000000E+000 /lJ 41211 -1.106794890955912E-012 1.00000000E+000 /lJK 42111 -2.264919209545176E-010 1.00000000E+000 /lKJ 43011 -2.487561873417761E-008 1.00000000E+000 /lK 3211 -4.043860177752724E-014 1.00000000E+000 /PKJ 4111 -1.518240944282223E-013 1.00000000E+000 /PKKJ 5011 -3.987610252075762E-011 1.00000000E+000 /PK 11 6.763114401632499E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -3.020000000000000E+001 1.00000000E-037 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 2.864157240476305E-002 1.00000000E+000 /W+-K 41101 -2.273852025726475E-008 1.00000000E+000 /W+-JK 42001 -4.214333338305524E-006 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! A-reduction !------------------------------------------------------------------------------ ! Most economic (and after final PISLIN checks) ! ! With fixed F and no W+-J ! As with the use of WJ the error on first line in v=0 Ka=28, v=1 Ka=22 ! sequences had to be increased (to 0.25) ! ! ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.66513 1.66513 ! ! distinct frequency lines in fit: 3650 ! distinct parameters of fit: 58 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2379 0 0 0.14151 1.10608 ! v=1: 1271 82 0 0.32074 2.38124 ! ! VINYL CYANIDE - CD ground state, A-reduction Mon Dec 13 09:33:15 2010 71 3953 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654826129054E+004 1.00000000E+000 /A 20000 4.934396194190177E+003 1.00000000E+000 /B 30000 4.388343885046402E+003 1.00000000E+000 /C 200 -2.034838092325039E-003 1.00000000E+000 /-DJ 1100 4.430091837306423E-002 1.00000000E+000 /-DJK 2000 -1.300298964109193E+000 1.00000000E+000 /-DK 40100 -4.587602132627973E-004 1.00000000E+000 /-dJ 41000 -2.213140375303420E-002 1.00000000E+000 /-dK 300 5.406689547081146E-009 1.00000000E+000 /HJ 1200 8.038636899169416E-008 1.00000000E+000 /HJK 2100 -3.336551097312243E-006 1.00000000E+000 /HKJ 3000 1.157039634302781E-004 1.00000000E+000 /HK 40200 2.114778912504134E-009 1.00000000E+000 /hJ 41100 1.383082675232891E-007 1.00000000E+000 /hJK 42000 1.898114297315987E-005 1.00000000E+000 /hK 400 -2.105092581299603E-014 1.00000000E+000 /LJ 1300 -1.046636606409118E-012 1.00000000E+000 /LJJK 2200 1.376621528265689E-010 1.00000000E+000 /LJK 3100 -1.699620441948158E-010 1.00000000E+000 /LKKJ 4000 -1.109858109470071E-008 1.00000000E+000 /LK 40300 -9.432930711748177E-015 1.00000000E+000 /lJ 41200 -9.244513419746409E-013 1.00000000E+000 /lJK 42100 -7.828002659734357E-011 1.00000000E+000 /lKJ 43000 -4.704428504839157E-010 1.00000000E+000 /lK 3200 6.157730023420411E-014 1.00000000E+000 /PKJ 4100 -3.012840389942911E-014 1.00000000E+000 /PKKJ 5000 7.084030336875393E-013 1.00000000E+000 /PK 10011 3.963403011445253E+004 1.00000000E+000 /A 20011 4.953677641008862E+003 1.00000000E+000 /B 30011 4.395545210452601E+003 1.00000000E+000 /C 211 -2.059369060120915E-003 1.00000000E+000 /-DJ 1111 3.980340539091352E-002 1.00000000E+000 /-DJK 2011 -1.003161179995389E+000 1.00000000E+000 /-DK 40111 -4.700983261712036E-004 1.00000000E+000 /-dJ 41011 -2.313856801104835E-002 1.00000000E+000 /-dK 311 5.387534388139882E-009 1.00000000E+000 /HJ 1211 1.055267874589983E-007 1.00000000E+000 /HJK 2111 -1.006120447784812E-006 1.00000000E+000 /HKJ 3011 -5.503470164295351E-005 1.00000000E+000 /HK 40211 2.141477437615597E-009 1.00000000E+000 /hJ 41111 1.712624445298140E-007 1.00000000E+000 /hJK 42011 1.960416747324403E-005 1.00000000E+000 /hK 411 -2.127416691517320E-014 1.00000000E+000 /LJ 1311 -2.019898767843864E-012 1.00000000E+000 /LJJK 2211 -7.617654518701308E-010 1.00000000E+000 /LJK 3111 9.466450318194324E-010 1.00000000E+000 /LKKJ 4011 9.246321219677338E-008 1.00000000E+000 /LK 40311 -1.021919694321545E-014 1.00000000E+000 /lJ 41211 -1.106794890955912E-012 1.00000000E+000 /lJK 42111 -2.264919209545176E-010 1.00000000E+000 /lKJ 43011 -2.487561873417761E-008 1.00000000E+000 /lK 3211 -4.043860177752724E-014 1.00000000E+000 /PKJ 4111 -1.518240944282223E-013 1.00000000E+000 /PKKJ 5011 -3.987610252075760E-011 1.00000000E+000 /PK 11 6.763114401632499E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -3.020000000000000E+001 1.00000000E-037 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 2.864157240476305E-002 1.00000000E+000 /W+-K 41101 -2.273852025726475E-008 1.00000000E+000 /W+-JK 42001 -4.214333338305524E-006 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! with W+-J, which allows v=0 Ka=28, v=1 Ka=22 errors to be standard except ! for the first line at 0.15 ! ! ! MICROWAVE RMS = 0.218932 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.64582 1.64582 ! ! distinct frequency lines in fit: 3673 ! distinct parameters of fit: 60 ! ! for standard parameter errors previous errors are multiplied by: 1.659430 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2391 0 0 0.13433 1.07493 ! v=1: 1282 76 0 0.32194 2.36717 ! ! VINYL CYANIDE - CD ground state, A-reduction Sat Dec 11 00:14:55 2010 71 3964 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019655337332728E+004 1.00000000E+000 /A 20000 4.934396905689377E+003 1.00000000E+000 /B 30000 4.388344043942322E+003 1.00000000E+000 /C 200 -2.035074676726383E-003 1.00000000E+000 /-DJ 1100 4.414752962300864E-002 1.00000000E+000 /-DJK 2000 -1.300162330810375E+000 1.00000000E+000 /-DK 40100 -4.587857225320399E-004 1.00000000E+000 /-dJ 41000 -2.221421333214795E-002 1.00000000E+000 /-dK 300 5.441401860691245E-009 1.00000000E+000 /HJ 1200 8.858813971287354E-008 1.00000000E+000 /HJK 2100 -3.377334256660106E-006 1.00000000E+000 /HKJ 3000 1.157772077127102E-004 1.00000000E+000 /HK 40200 2.120095720970391E-009 1.00000000E+000 /hJ 41100 1.379338242940800E-007 1.00000000E+000 /hJK 42000 1.941191154737645E-005 1.00000000E+000 /hK 400 -1.681664354436170E-014 1.00000000E+000 /LJ 1300 1.352853588332924E-012 1.00000000E+000 /LJJK 2200 1.426928985803870E-010 1.00000000E+000 /LJK 3100 -1.918798376799094E-010 1.00000000E+000 /LKKJ 4000 -1.117626679178930E-008 1.00000000E+000 /LK 40300 -9.782786131958854E-015 1.00000000E+000 /lJ 41200 -1.220368125220129E-013 1.00000000E+000 /lJK 42100 2.982331809307769E-011 1.00000000E+000 /lKJ 43000 4.027459053831904E-011 1.00000000E+000 /lK 3200 5.668155108429695E-014 1.00000000E+000 /PKJ 4100 -4.870579370819443E-014 1.00000000E+000 /PKKJ 5000 8.386944672071667E-013 1.00000000E+000 /PK 10011 3.963404492899463E+004 1.00000000E+000 /A 20011 4.953675839442709E+003 1.00000000E+000 /B 30011 4.395547130215266E+003 1.00000000E+000 /C 211 -2.058958662787767E-003 1.00000000E+000 /-DJ 1111 3.994558585073407E-002 1.00000000E+000 /-DJK 2011 -1.003485983972531E+000 1.00000000E+000 /-DK 40111 -4.698547074621502E-004 1.00000000E+000 /-dJ 41011 -2.297314913043634E-002 1.00000000E+000 /-dK 311 5.304711737373419E-009 1.00000000E+000 /HJ 1211 7.915430404821468E-008 1.00000000E+000 /HJK 2111 -8.211320987048796E-007 1.00000000E+000 /HKJ 3011 -5.429397951898184E-005 1.00000000E+000 /HK 40211 2.102343300134054E-009 1.00000000E+000 /hJ 41111 1.573198938187562E-007 1.00000000E+000 /hJK 42011 1.719396565844452E-005 1.00000000E+000 /hK 411 -2.274795725299853E-014 1.00000000E+000 /LJ 1311 -3.367241579944329E-012 1.00000000E+000 /LJJK 2211 -5.596140887506424E-010 1.00000000E+000 /LJK 3111 1.519682198251120E-010 1.00000000E+000 /LKKJ 4011 9.107724559806151E-008 1.00000000E+000 /LK 40311 -8.293181445521564E-015 1.00000000E+000 /lJ 41211 -8.978738520176824E-013 1.00000000E+000 /lJK 42111 -2.040003752238759E-010 1.00000000E+000 /lKJ 43011 -1.455442346756488E-008 1.00000000E+000 /lK 3211 -6.453723734932025E-014 1.00000000E+000 /PKJ 4111 2.973649434065864E-013 1.00000000E+000 /PKKJ 5011 -3.899719501226132E-011 1.00000000E+000 /PK 11 6.763114436706672E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -2.018572584106459E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 9.558675232596288E-005 1.00000000E+000 /W+-J 41001 2.907837714134155E-002 1.00000000E+000 /W+-K 41101 -6.694544400532559E-008 1.00000000E+000 /W+-JK 42001 -4.960017622001664E-006 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! Standard and would be the preferred fit but in order to retain crucial ! v=0 Ka=28, v=1 Ka=22 lnes in the fit it was necessary to change ! error on each first line to 0.25 and on the third line in v=1 ! sequence to 0.06 ! ! ! MICROWAVE RMS = 0.225202 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.69513 1.69513 ! ! distinct frequency lines in fit: 3674 ! distinct parameters of fit: 59 ! ! for standard parameter errors previous errors are multiplied by: 1.708907 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2391 0 0 0.14118 1.09957 ! v=1: 1283 75 0 0.32872 2.44399 ! ! VINYL CYANIDE - CD ground state, A-reduction Sat Dec 11 00:07:07 2010 71 3964 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654826288939E+004 1.00000000E+000 /A 20000 4.934396347073795E+003 1.00000000E+000 /B 30000 4.388343668628365E+003 1.00000000E+000 /C 200 -2.034849271757777E-003 1.00000000E+000 /-DJ 1100 4.415314766728767E-002 1.00000000E+000 /-DJK 2000 -1.300149710649388E+000 1.00000000E+000 /-DK 40100 -4.587695640961279E-004 1.00000000E+000 /-dJ 41000 -2.220628849130262E-002 1.00000000E+000 /-dK 300 5.407459218877373E-009 1.00000000E+000 /HJ 1200 7.967571616573022E-008 1.00000000E+000 /HJK 2100 -3.365761418078947E-006 1.00000000E+000 /HKJ 3000 1.157231836294349E-004 1.00000000E+000 /HK 40200 2.115014236985631E-009 1.00000000E+000 /hJ 41100 1.384077685181636E-007 1.00000000E+000 /hJK 42000 1.885188799045355E-005 1.00000000E+000 /hK 400 -2.108493933014574E-014 1.00000000E+000 /LJ 1300 -9.768143251075004E-013 1.00000000E+000 /LJJK 2200 1.519588286808134E-010 1.00000000E+000 /LJK 3100 -1.801827031517531E-010 1.00000000E+000 /LKKJ 4000 -1.110610218734542E-008 1.00000000E+000 /LK 40300 -9.430929951305259E-015 1.00000000E+000 /lJ 41200 -9.244875399659961E-013 1.00000000E+000 /lJK 42100 -6.959846535011080E-011 1.00000000E+000 /lKJ 43000 -5.450204963958725E-011 1.00000000E+000 /lK 3200 4.966517016372296E-014 1.00000000E+000 /PKJ 4100 -3.429831730578422E-014 1.00000000E+000 /PKKJ 5000 7.480214725522631E-013 1.00000000E+000 /PK 10011 3.963402602014499E+004 1.00000000E+000 /A 20011 4.953676847029765E+003 1.00000000E+000 /B 30011 4.395545004717455E+003 1.00000000E+000 /C 211 -2.059227498655048E-003 1.00000000E+000 /-DJ 1111 3.996178659211824E-002 1.00000000E+000 /-DJK 2011 -1.003307991299790E+000 1.00000000E+000 /-DK 40111 -4.700694467814443E-004 1.00000000E+000 /-dJ 41011 -2.305991136474934E-002 1.00000000E+000 /-dK 311 5.370390675602031E-009 1.00000000E+000 /HJ 1211 1.012767144437957E-007 1.00000000E+000 /HJK 2111 -9.863425585596389E-007 1.00000000E+000 /HKJ 3011 -5.510514028048028E-005 1.00000000E+000 /HK 40211 2.135350835634126E-009 1.00000000E+000 /hJ 41111 1.690016479484583E-007 1.00000000E+000 /hJK 42011 1.937346246501716E-005 1.00000000E+000 /hK 411 -2.052368728277215E-014 1.00000000E+000 /LJ 1311 -1.800297769908813E-012 1.00000000E+000 /LJJK 2211 -6.982837749292950E-010 1.00000000E+000 /LJK 3111 7.052881179915992E-010 1.00000000E+000 /LKKJ 4011 9.314031025357445E-008 1.00000000E+000 /LK 40311 -9.922419348764758E-015 1.00000000E+000 /lJ 41211 -9.017689528019863E-013 1.00000000E+000 /lJK 42111 -2.073142238159426E-010 1.00000000E+000 /lKJ 43011 -2.187723451032856E-008 1.00000000E+000 /lK 3211 -6.269918247548352E-014 1.00000000E+000 /PKJ 4111 1.915409005042393E-013 1.00000000E+000 /PKKJ 5011 -4.145216869315393E-011 1.00000000E+000 /PK 11 6.763115400343011E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -2.010900147309847E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 2.908540158534484E-002 1.00000000E+000 /W+-K 41101 -2.435403096550637E-008 1.00000000E+000 /W+-JK 42001 -4.962320878690564E-006 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! THz errors changed to 0.15 ! Quite a large number of corrections in error assignment ! ! ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.71398 1.71398 ! ! distinct frequency lines in fit: 3674 ! distinct parameters of fit: 58 ! ! for standard parameter errors previous errors are multiplied by: 1.727671 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2393 0 1 0.17460 1.31036 ! v=1: 1281 77 0 0.31680 2.28380 ! ! VINYL CYANIDE - CD ground state, A-reduction Fri Dec 10 23:48:00 2010 71 3964 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654828004361E+004 1.00000000E+000 /A 20000 4.934396347226604E+003 1.00000000E+000 /B 30000 4.388343675097462E+003 1.00000000E+000 /C 200 -2.034849233045960E-003 1.00000000E+000 /-DJ 1100 4.415276387068134E-002 1.00000000E+000 /-DJK 2000 -1.300148633058866E+000 1.00000000E+000 /-DK 40100 -4.587696645552349E-004 1.00000000E+000 /-dJ 41000 -2.220576318354070E-002 1.00000000E+000 /-dK 300 5.407538919622693E-009 1.00000000E+000 /HJ 1200 7.931475334332668E-008 1.00000000E+000 /HJK 2100 -3.363639361817028E-006 1.00000000E+000 /HKJ 3000 1.157177215626305E-004 1.00000000E+000 /HK 40200 2.114909525891054E-009 1.00000000E+000 /hJ 41100 1.383908960792692E-007 1.00000000E+000 /hJK 42000 1.881153353716033E-005 1.00000000E+000 /hK 400 -2.108033823431706E-014 1.00000000E+000 /LJ 1300 -9.554513498376364E-013 1.00000000E+000 /LJJK 2200 1.546554350801656E-010 1.00000000E+000 /LJK 3100 -1.932799532965484E-010 1.00000000E+000 /LKKJ 4000 -1.108537915223129E-008 1.00000000E+000 /LK 40300 -9.423159717700811E-015 1.00000000E+000 /lJ 41200 -9.172945183273596E-013 1.00000000E+000 /lJK 42100 -6.754119342635213E-011 1.00000000E+000 /lKJ 43000 1.582070611440914E-010 1.00000000E+000 /lK 3200 5.164560217939590E-014 1.00000000E+000 /PKJ 4100 -3.150877064331829E-014 1.00000000E+000 /PKKJ 5000 7.297915628572426E-013 1.00000000E+000 /PK 10011 3.963405061641021E+004 1.00000000E+000 /A 20011 4.953677684680495E+003 1.00000000E+000 /B 30011 4.395545539321151E+003 1.00000000E+000 /C 211 -2.059386447132076E-003 1.00000000E+000 /-DJ 1111 3.995115494925208E-002 1.00000000E+000 /-DJK 2011 -1.003563992877910E+000 1.00000000E+000 /-DK 40111 -4.700951979996887E-004 1.00000000E+000 /-dJ 41011 -2.306714527224935E-002 1.00000000E+000 /-dK 311 5.384431060856907E-009 1.00000000E+000 /HJ 1211 1.042416905336738E-007 1.00000000E+000 /HJK 2111 -9.081451571697613E-007 1.00000000E+000 /HKJ 3011 -5.390987106020065E-005 1.00000000E+000 /HK 40211 2.138800881314670E-009 1.00000000E+000 /hJ 41111 1.703095304905766E-007 1.00000000E+000 /hJK 42011 1.952830245242971E-005 1.00000000E+000 /hK 411 -2.096094445606178E-014 1.00000000E+000 /LJ 1311 -1.945828264111536E-012 1.00000000E+000 /LJJK 2211 -7.074633792393791E-010 1.00000000E+000 /LJK 3111 4.801285788751974E-010 1.00000000E+000 /LKKJ 4011 9.054749649886689E-008 1.00000000E+000 /LK 40311 -1.006408861511695E-014 1.00000000E+000 /lJ 41211 -9.620299347671785E-013 1.00000000E+000 /lJK 42111 -2.179838174456605E-010 1.00000000E+000 /lKJ 43011 -2.212947416641663E-008 1.00000000E+000 /lK 3211 -5.438568513478327E-014 1.00000000E+000 /PKJ 4111 3.761299840109808E-013 1.00000000E+000 /PKKJ 5011 -3.918650881454982E-011 1.00000000E+000 /PK 11 6.763115146146345E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -2.009005374883938E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 2.902005506500816E-002 1.00000000E+000 /W+-K 41101 -2.372129030311305E-008 1.00000000E+000 /W+-JK 42001 -4.852854170850989E-006 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! Same parameter set as for other species ! PKKJ of v=0 seems indeterminable ! ! ! MICROWAVE RMS = 0.186607 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 2.00303 2.00303 ! ! distinct frequency lines in fit: 3627 ! distinct parameters of fit: 58 ! ! for standard parameter errors previous errors are multiplied by: 2.019240 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2392 2 0 0.16724 1.78170 ! v=1: 1235 123 0 0.21924 2.37294 ! ! VINYL CYANIDE - CD ground state, A-reduction Fri Dec 10 22:04:27 2010 71 3968 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654846303463E+004 1.00000000E+000 /A 20000 4.934396044431642E+003 1.00000000E+000 /B 30000 4.388343699058534E+003 1.00000000E+000 /C 200 -2.034766378048546E-003 1.00000000E+000 /-DJ 1100 4.414472216871972E-002 1.00000000E+000 /-DJK 2000 -1.300155415454940E+000 1.00000000E+000 /-DK 40100 -4.587766740451833E-004 1.00000000E+000 /-dJ 41000 -2.217659562270916E-002 1.00000000E+000 /-dK 300 5.407596127905716E-009 1.00000000E+000 /HJ 1200 6.235232663009880E-008 1.00000000E+000 /HJK 2100 -3.287809453267703E-006 1.00000000E+000 /HKJ 3000 1.157041646474400E-004 1.00000000E+000 /HK 40200 2.112199138024657E-009 1.00000000E+000 /hJ 41100 1.358444244134226E-007 1.00000000E+000 /hJK 42000 1.731701186782925E-005 1.00000000E+000 /hK 400 -2.129843038130048E-014 1.00000000E+000 /LJ 1300 0.000000000000000E+000 1.00000000E-037 /LJJK 2200 1.593089260808386E-010 1.00000000E+000 /LJK 3100 -2.911475516507629E-010 1.00000000E+000 /LKKJ 4000 -1.101514889283810E-008 1.00000000E+000 /LK 40300 -9.250927396336764E-015 1.00000000E+000 /lJ 41200 -8.489727898248926E-013 1.00000000E+000 /lJK 42100 1.650995184722783E-011 1.00000000E+000 /lKJ 43000 8.582665847252680E-010 1.00000000E+000 /lK 3200 6.108385451912287E-014 1.00000000E+000 /PKJ 4100 7.346131112907875E-016 1.00000000E+000 /PKKJ 5000 6.896321662850521E-013 1.00000000E+000 /PK 10011 3.963410176184708E+004 1.00000000E+000 /A 20011 4.953678800563056E+003 1.00000000E+000 /B 30011 4.395548887779766E+003 1.00000000E+000 /C 211 -2.059638472271237E-003 1.00000000E+000 /-DJ 1111 3.992198941826919E-002 1.00000000E+000 /-DJK 2011 -1.004079398810098E+000 1.00000000E+000 /-DK 40111 -4.699808344428181E-004 1.00000000E+000 /-dJ 41011 -2.300498958387866E-002 1.00000000E+000 /-dK 311 5.382004257137270E-009 1.00000000E+000 /HJ 1211 1.001701160497116E-007 1.00000000E+000 /HJK 2111 -6.696435202151492E-007 1.00000000E+000 /HKJ 3011 -5.137586285485255E-005 1.00000000E+000 /HK 40211 2.122960725963705E-009 1.00000000E+000 /hJ 41111 1.628907222114493E-007 1.00000000E+000 /hJK 42011 1.861819444019154E-005 1.00000000E+000 /hK 411 -2.008637983984055E-014 1.00000000E+000 /LJ 1311 -1.448325639533320E-012 1.00000000E+000 /LJJK 2211 -7.521276614952456E-010 1.00000000E+000 /LJK 3111 1.647777616381972E-010 1.00000000E+000 /LKKJ 4011 8.408375128683863E-008 1.00000000E+000 /LK 40311 -9.257338275709349E-015 1.00000000E+000 /lJ 41211 -7.097326290772959E-013 1.00000000E+000 /lJK 42111 -1.601509704433035E-010 1.00000000E+000 /lKJ 43011 -2.313030453417019E-008 1.00000000E+000 /lK 3211 -1.584256911908144E-014 1.00000000E+000 /PKJ 4111 4.608437088301725E-013 1.00000000E+000 /PKKJ 5011 -3.291835894287162E-011 1.00000000E+000 /PK 11 6.763120393758843E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -1.945823613676444E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 2.864724827284762E-002 1.00000000E+000 /W+-K 41101 -1.985814827135076E-008 1.00000000E+000 /W+-JK 42001 -4.316409111779445E-006 1.00000000E+000 /W+-KK !------------------------------------------------------------------------------ ! S-reduction !------------------------------------------------------------------------------ ! ! Comparable to the 'economic' A-reduction fit. ! Two ground state lines are out of the fit (migh perhaps be recovered with ! special annealing but an attempt at this was not successful) ! ! In any case in terms of g.s. rms this fit is visibly worse ! than the A-type fit ! ! ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.62092 1.62092 ! ! distinct frequency lines in fit: 3670 ! distinct parameters of fit: 58 ! ! for standard parameter errors previous errors are multiplied by: 1.633882 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2389 2 0 0.14751 1.16069 ! v=1: 1281 77 0 0.31066 2.23892 ! ! VINYL CYANIDE - CD ground state, S-reduction Sun Dec 12 22:20:26 2010 71 3964 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019655719249142E+004 1.00000000E+000 /A 20000 4.934352643243703E+003 1.00000000E+000 /B 30000 4.388388520265148E+003 1.00000000E+000 /C 200 -1.950440217781547E-003 1.00000000E+000 /-DJ 1100 4.367713108111321E-002 1.00000000E+000 /-DJK 2000 -1.299740763897120E+000 1.00000000E+000 /-DK 40100 -4.586580255714969E-004 1.00000000E+000 /d1 50000 -4.236179908681273E-005 1.00000000E+000 /d2 300 4.524413580320463E-009 1.00000000E+000 /HJ 1200 -1.290058481486062E-007 1.00000000E+000 /HJK 2100 -2.680965715619767E-006 1.00000000E+000 /HKJ 3000 1.151401486429609E-004 1.00000000E+000 /HK 40200 2.015544816203855E-009 1.00000000E+000 /h1 50100 4.581901941012673E-010 1.00000000E+000 /h2 60000 1.087124546238611E-010 1.00000000E+000 /h3 400 -1.474181391556650E-014 1.00000000E+000 /LJ 1300 3.723918714463511E-013 1.00000000E+000 /LJJK 2200 2.147033783544158E-010 1.00000000E+000 /LJK 3100 -7.672143561075757E-011 1.00000000E+000 /LKKJ 4000 -1.130412683064158E-008 1.00000000E+000 /LK 40300 -8.488458912915621E-015 1.00000000E+000 /l1 50200 -3.664506692641299E-015 1.00000000E+000 /l2 60100 -1.409181397346545E-015 1.00000000E+000 /l3 70000 -3.168304315628843E-017 1.00000000E+000 /l4 3200 -1.035639702796034E-013 1.00000000E+000 /PKJ 4100 2.663581109168621E-014 1.00000000E+000 /PKKJ 5000 1.025428230452255E-012 1.00000000E+000 /PK 10011 3.963408524941377E+004 1.00000000E+000 /A 20011 4.953632210401308E+003 1.00000000E+000 /B 30011 4.395592716279244E+003 1.00000000E+000 /C 211 -1.968151818613391E-003 1.00000000E+000 /-DJ 1111 3.933703525723221E-002 1.00000000E+000 /-DJK 2011 -1.003420904126435E+000 1.00000000E+000 /-DK 40111 -4.699558601890835E-004 1.00000000E+000 /d1 50011 -4.574359991555594E-005 1.00000000E+000 /d2 311 4.331866582831297E-009 1.00000000E+000 /HJ 1211 -1.160959109110492E-007 1.00000000E+000 /HJK 2111 -1.672683010882765E-007 1.00000000E+000 /HKJ 3011 -5.117081674212339E-005 1.00000000E+000 /HK 40211 2.033879693813591E-009 1.00000000E+000 /h1 50111 5.406894059004538E-010 1.00000000E+000 /h2 60011 1.127278982760641E-010 1.00000000E+000 /h3 411 -1.594364189963044E-014 1.00000000E+000 /LJ 1311 1.035948515564671E-012 1.00000000E+000 /LJJK 2211 -3.170272207593377E-010 1.00000000E+000 /LJK 3111 -4.295087952368879E-010 1.00000000E+000 /LKKJ 4011 7.781449110464085E-008 1.00000000E+000 /LK 40311 -8.459856497950000E-015 1.00000000E+000 /l1 50211 -2.515741265186003E-015 1.00000000E+000 /l2 60111 -1.965897190890438E-015 1.00000000E+000 /l3 70011 -5.735719210642210E-016 1.00000000E+000 /l4 3211 3.043816077007537E-014 1.00000000E+000 /PKJ 4111 1.463003887115486E-013 1.00000000E+000 /PKKJ 5011 -2.069335955768193E-011 1.00000000E+000 /PK 11 6.763037876730200E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -2.349000000000000E+001 1.00000000E-037 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 0.000000000000000E+000 1.00000000E-037 /W+-J 41001 3.178437151354475E-002 1.00000000E+000 /W+-K 41101 -4.826540229955139E-008 1.00000000E+000 /W+-JK 42001 -1.199720845179925E-005 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------ ! ! Effective gs fit at 3sigma ! ! ! END OF ITERATION 1 OLD, NEW RMS ERROR= 0.84385 0.84385 ! ! distinct frequency lines in fit: 2129 ! distinct parameters of fit: 27 ! ! for standard parameter errors previous errors are multiplied by: 0.849252 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2129 250 0 0.10726 0.84355 ! ! VINYL CYANIDE - CD ground state, S-reduction Tue Dec 14 14:05:25 2010 27 2522 11 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654306491638E+004 1.00000000E+000 /A 20000 4.934352017020031E+003 1.00000000E+000 /B 30000 4.388387845201360E+003 1.00000000E+000 /C 200 -1.949986630530607E-003 1.00000000E+000 /-DJ 1100 4.353049360790969E-002 1.00000000E+000 /-DJK 2000 -1.299545170090651E+000 1.00000000E+000 /-DK 40100 -4.586641827804977E-004 1.00000000E+000 /d1 50000 -4.251973895766470E-005 1.00000000E+000 /d2 300 4.511694771605023E-009 1.00000000E+000 /HJ 1200 -1.349256791378667E-007 1.00000000E+000 /HJK 2100 -2.740355057960345E-006 1.00000000E+000 /HKJ 3000 1.151305820635979E-004 1.00000000E+000 /HK 40200 2.015997538818817E-009 1.00000000E+000 /h1 50100 4.594662689050387E-010 1.00000000E+000 /h2 60000 1.074435846286642E-010 1.00000000E+000 /h3 400 -1.585611711526230E-014 1.00000000E+000 /LJ 1300 6.791054515544566E-013 1.00000000E+000 /LJJK 2200 -3.776802959912687E-011 1.00000000E+000 /LJK 3100 3.939974141337682E-010 1.00000000E+000 /LKKJ 4000 -1.140153292020344E-008 1.00000000E+000 /LK 40300 -8.533114828020425E-015 1.00000000E+000 /l1 50200 -2.834658304494873E-015 1.00000000E+000 /l2 60100 -1.387684693899056E-015 1.00000000E+000 /l3 70000 -2.568127000804514E-016 1.00000000E+000 /l4 3200 -3.480752957832929E-014 1.00000000E+000 /PKJ 4100 -1.239151687529879E-013 1.00000000E+000 /PKKJ 5000 1.113522566131972E-012 1.00000000E+000 /PK ! ! !////////////////////////////////////////////////////////////////////////////// ! Last pre-Poznan fit ! !------------------------------------------------------------------------------ ! A-reduction !------------------------------------------------------------------------------ ! ! As below but with PK(0) - slightly better but no spectacular improvement ! so the fit below is probably optimal ! ! ! MICROWAVE RMS = 0.166106 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.80742 1.80742 ! ! distinct frequency lines in fit: 3627 ! distinct parameters of fit: 57 ! ! lines fitted UNFITTD e>900 MICROWAVE RMS RMS ERROR ! v=0: 2392 2 0 0.12575 1.38454 ! v=1: 1235 123 0 0.22446 2.42441 ! ! VINYL CYANIDE - CD ground state, A-reduction Fri Dec 10 21:57:30 2010 75 3968 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019654697307354E+004 1.00000000E+000 /A 20000 4.934396184331589E+003 1.00000000E+000 /B 30000 4.388343389837130E+003 1.00000000E+000 /C 200 -2.034874383302716E-003 1.00000000E+000 /-DJ 1100 4.416673887782032E-002 1.00000000E+000 /-DJK 2000 -1.300139235295666E+000 1.00000000E+000 /-DK 40100 -4.587701328505027E-004 1.00000000E+000 /-dJ 41000 -2.221174989757714E-002 1.00000000E+000 /-dK 300 5.416120722089541E-009 1.00000000E+000 /HJ 1200 8.850329699922843E-008 1.00000000E+000 /HJK 2100 -3.413462914928800E-006 1.00000000E+000 /HKJ 3000 1.156912068465460E-004 1.00000000E+000 /HK 40200 2.117785893698761E-009 1.00000000E+000 /hJ 41100 1.386157528349947E-007 1.00000000E+000 /hJK 42000 1.959696488657440E-005 1.00000000E+000 /hK 400 -1.990227467068194E-014 1.00000000E+000 /LJ 1300 0.000000000000000E+000 1.00000000E-037 /LJJK 2200 1.170806132372812E-010 1.00000000E+000 /LJK 3100 -2.319893806504953E-011 1.00000000E+000 /LKKJ 4000 -1.117135967625941E-008 1.00000000E+000 /LK 40300 -9.623021257308545E-015 1.00000000E+000 /lJ 41200 -7.528427056630025E-013 1.00000000E+000 /lJK 42100 -3.943551092340708E-011 1.00000000E+000 /lKJ 43000 -1.827468052351675E-009 1.00000000E+000 /lK 3200 4.703383334268198E-014 1.00000000E+000 /PKJ 4100 -7.170428971201702E-014 1.00000000E+000 /PKKJ 5000 7.763024494135857E-013 1.00000000E+000 /PK 44000 0.000000000000000E+000 1.00000000E-037 /pK 10011 3.963410207085774E+004 1.00000000E+000 /A 20011 4.953677883149147E+003 1.00000000E+000 /B 30011 4.395548944248352E+003 1.00000000E+000 /C 211 -2.059414004439293E-003 1.00000000E+000 /-DJ 1111 3.989909220149755E-002 1.00000000E+000 /-DJK 2011 -1.004042630731169E+000 1.00000000E+000 /-DK 40111 -4.699072002847088E-004 1.00000000E+000 /-dJ 41011 -2.298841619154333E-002 1.00000000E+000 /-dK 311 5.349650423439060E-009 1.00000000E+000 /HJ 1211 9.133173734613513E-008 1.00000000E+000 /HJK 2111 -6.344383602240949E-007 1.00000000E+000 /HKJ 3011 -5.159180625216418E-005 1.00000000E+000 /HK 40211 2.111177766351844E-009 1.00000000E+000 /hJ 41111 1.598799891597642E-007 1.00000000E+000 /hJK 42011 1.785566259978452E-005 1.00000000E+000 /hK 411 -2.031782558760177E-014 1.00000000E+000 /LJ 1311 -2.502095539787626E-012 1.00000000E+000 /LJJK 2211 -7.021256952514693E-010 1.00000000E+000 /LJK 3111 0.000000000000000E+000 1.00000000E-037 /LKKJ 4011 8.501574341911023E-008 1.00000000E+000 /LK 40311 -8.693749090795963E-015 1.00000000E+000 /lJ 41211 -6.821163853759081E-013 1.00000000E+000 /lJK 42111 -1.866784715837625E-010 1.00000000E+000 /lKJ 43011 -2.028432948422211E-008 1.00000000E+000 /lK 3211 0.000000000000000E+000 1.00000000E-037 /PKJ 4111 3.768233549033672E-013 1.00000000E+000 /PKKJ 5011 -3.396740693962393E-011 1.00000000E+000 /PK 44011 0.000000000000000E+000 1.00000000E-037 /pK 11 6.763119747298180E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -2.125234342819696E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 4.988582564048551E-005 1.00000000E+000 /W+-J 41001 2.905102229114272E-002 1.00000000E+000 /W+-K 41101 -5.414165381147684E-008 1.00000000E+000 /W+-JK 42001 -4.849990329471399E-006 1.00000000E+000 /W+-KK 41201 0.000000000000000E+000 1.00000000E-037 /W+-JJK 42101 0.000000000000000E+000 1.00000000E-037 /W+-KKJ ! !------------------------------------------------------------------------------ ! S-reduction !------------------------------------------------------------------------------ ! ! No err=90 ! ! 110 lines rejected at 10sigma ! RMS ERROR= 1.86052 1.86052 ! VINYL CYANIDE - CD ground state, S-reduction Sun Jul 18 13:06:23 2010 74 3968 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s 1 2 0, 48 , , , , , , , 0 ,,,, 10000 4.019653587496250E+004 1.00000000E+000 /A 20000 4.934351813496915E+003 1.00000000E+000 /B 30000 4.388387619917125E+003 1.00000000E+000 /C 200 -1.950000499017920E-003 1.00000000E+000 /-DJ 1100 4.357590765304577E-002 1.00000000E+000 /-DJK 2000 -1.299445787981625E+000 1.00000000E+000 /-DK 40100 -4.586628980241076E-004 1.00000000E+000 /d1 50000 -4.247519505079082E-005 1.00000000E+000 /d2 300 4.500505714780758E-009 1.00000000E+000 /HJ 1200 -1.322353482414542E-007 1.00000000E+000 /HJK 2100 -2.709258948384823E-006 1.00000000E+000 /HKJ 3000 1.143268656402496E-004 1.00000000E+000 /HK 40200 2.015690749384961E-009 1.00000000E+000 /h1 50100 4.569988976168155E-010 1.00000000E+000 /h2 60000 1.074499055693615E-010 1.00000000E+000 /h3 400 -8.813157502773848E-015 1.00000000E+000 /LJ 1300 -1.803785532929185E-012 1.00000000E+000 /LJJK 2200 2.293024492167594E-010 1.00000000E+000 /LJK 3100 -1.283798422824440E-010 1.00000000E+000 /LKKJ 4000 -9.673957335693137E-009 1.00000000E+000 /LK 40300 -7.431393042735380E-015 1.00000000E+000 /l1 50200 -8.656099908908705E-016 1.00000000E+000 /l2 60100 -2.474363239426322E-015 1.00000000E+000 /l3 70000 0.000000000000000E+000 1.00000000E-037 /l4 3200 -9.111805292271783E-014 1.00000000E+000 /PKJ 4100 2.344721941781671E-014 1.00000000E+000 /PKKJ 5000 0.000000000000000E+000 1.00000000E-037 /PK 80000 0.000000000000000E+000 1.00000000E-037 /p5 10011 3.963401628106055E+004 1.00000000E+000 /A 20011 4.953631190348576E+003 1.00000000E+000 /B 30011 4.395592233363369E+003 1.00000000E+000 /C 211 -1.968299786101793E-003 1.00000000E+000 /-DJ 1111 3.947172100404187E-002 1.00000000E+000 /-DJK 2011 -1.002696209847179E+000 1.00000000E+000 /-DK 40111 -4.699467429841256E-004 1.00000000E+000 /d1 50011 -4.559437195790342E-005 1.00000000E+000 /d2 311 4.339612859183766E-009 1.00000000E+000 /HJ 1211 -1.175219913424539E-007 1.00000000E+000 /HJK 2111 -2.356338420759134E-007 1.00000000E+000 /HKJ 3011 -5.689238340034948E-005 1.00000000E+000 /HK 40211 2.032240886303553E-009 1.00000000E+000 /h1 50111 5.332812399599640E-010 1.00000000E+000 /h2 60011 1.131823201105998E-010 1.00000000E+000 /h3 411 -2.157487630028887E-014 1.00000000E+000 /LJ 1311 3.574831292398255E-012 1.00000000E+000 /LJJK 2211 -3.195683916227699E-010 1.00000000E+000 /LJK 3111 -2.968309420842516E-010 1.00000000E+000 /LKKJ 4011 9.716792969597441E-008 1.00000000E+000 /LK 40311 -9.502258409081016E-015 1.00000000E+000 /l1 50211 -4.900313334971600E-015 1.00000000E+000 /l2 60111 -7.188669298675604E-016 1.00000000E+000 /l3 70011 -6.072536493911996E-016 1.00000000E+000 /l4 3211 0.000000000000000E+000 1.00000000E-037 /PKJ 4111 2.217107831340951E-013 1.00000000E+000 /PKKJ 5011 -4.576673464077365E-011 1.00000000E+000 /PK 80011 0.000000000000000E+000 1.00000000E-037 /p5 11 6.763125552203148E+006 1.00000000E+003 /E_v11 600001 0.000000000000000E+000 1.00000000E-037 /Gc 600101 0.000000000000000E+000 1.00000000E-037 /GcJ 601001 0.000000000000000E+000 1.00000000E-037 /GcK 610001 -1.292591953129060E+001 1.00000000E+002 /Fab 610101 0.000000000000000E+000 1.00000000E-037 /FabJ 611001 0.000000000000000E+000 1.00000000E-037 /FabK 620001 0.000000000000000E+000 1.00000000E-037 /c3 1 0.000000000000000E+000 1.00000000E-037 /W 101 0.000000000000000E+000 1.00000000E-037 /WJ 1001 0.000000000000000E+000 1.00000000E-037 /WK 1101 0.000000000000000E+000 1.00000000E-037 /WJK 40001 0.000000000000000E+000 1.00000000E-037 /W+- 40101 -1.401320334404394E-004 1.00000000E+000 /W+-J 41001 3.212262626635459E-002 1.00000000E+000 /W+-K 41101 -5.815893990648594E-009 1.00000000E+000 /W+-JK 42001 -1.147627713368770E-005 1.00000000E+000 /W+-KK 42101 0.000000000000000E+000 1.00000000E-037 /W+-KKJ ! !////////////////////////////////////////////////////////////////////////////// ! PARENT as published !////////////////////////////////////////////////////////////////////////////// ! ! Below are backup copies of the PAR files used with the title LIN file, ! with a short summary of the corresponding results of fit: ! ! !------------------------------------------------------------------------------- ! Reduction A and 10sigma exclusions ! (with the interstates, two of which are rejected) ! ! 94 lines rejected from fit, all but one (the typo one) from the ground ! state ! ! RMS ERROR= 1.62325 1.62325 ! MICROWAVE RMS = 0.188113 MHz ! VINYL CYANIDE gs (0) <-> V11=1 (1) Wed Jul 08 19:46:19 2009 71 5716 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 1 2 0,50, , , , , , , 0 , 10000 4.985069689836958E+004 1.00000000E+000 /A 20000 4.971212477148462E+003 1.00000000E+000 /B 30000 4.513828477713070E+003 1.00000000E+000 /C 200 -2.244077320234165E-003 1.00000000E+000 /-DJ 1100 8.564065547446301E-002 1.00000000E+000 /-DJK 2000 -2.715446416877130E+000 1.00000000E+000 /-DK 40100 -4.566466920324444E-004 1.00000000E+000 /-dJ 41000 -2.448632644456665E-002 1.00000000E+000 /-dK 300 6.439894193470518E-009 1.00000000E+000 /HJ 1200 -1.181832563279698E-009 1.00000000E+000 /HJK 2100 -7.757876279643687E-006 1.00000000E+000 /HKJ 3000 3.845805652869061E-004 1.00000000E+000 /HK 40200 2.369060893646908E-009 1.00000000E+000 /hJ 41100 1.433686176370085E-007 1.00000000E+000 /hJK 42000 3.736403284142163E-005 1.00000000E+000 /hK 400 -2.661402398214329E-014 1.00000000E+000 /LJ 1300 -1.313056491277529E-012 1.00000000E+000 /LJJK 2200 4.537309350348700E-010 1.00000000E+000 /LJK 3100 -8.622806821171295E-011 1.00000000E+000 /LKKJ 4000 -6.046918256121582E-008 1.00000000E+000 /LK 40300 -1.162871593600320E-014 1.00000000E+000 /lJ 41200 -1.003136977800256E-012 1.00000000E+000 /lJK 42100 -1.770985036342931E-010 1.00000000E+000 /lKJ 43000 8.747842626804602E-009 1.00000000E+000 /lK 3200 -5.066137042671281E-014 1.00000000E+000 /PKJ 4100 -9.522516826554159E-014 1.00000000E+000 /PKKJ 5000 7.454243446813598E-012 1.00000000E+000 /PK 10011 4.917045668664679E+004 1.00000000E+000 /A 20011 4.990773018219426E+003 1.00000000E+000 /B 30011 4.521966958909171E+003 1.00000000E+000 /C 211 -2.269240605245996E-003 1.00000000E+000 /-DJ 1111 7.657772084130086E-002 1.00000000E+000 /-DJK 2011 -2.171438119407870E+000 1.00000000E+000 /-DK 40111 -4.678514109304936E-004 1.00000000E+000 /-dJ 41011 -2.722622818031599E-002 1.00000000E+000 /-dK 311 6.425935478311477E-009 1.00000000E+000 /HJ 1211 6.248120209130150E-008 1.00000000E+000 /HJK 2111 -6.358942154168377E-007 1.00000000E+000 /HKJ 3011 -2.031322176606157E-005 1.00000000E+000 /HK 40211 2.385174692633766E-009 1.00000000E+000 /hJ 41111 1.981977488000131E-007 1.00000000E+000 /hJK 42011 3.959881614408336E-005 1.00000000E+000 /hK 411 -2.549250787829432E-014 1.00000000E+000 /LJ 1311 -2.907647022954018E-012 1.00000000E+000 /LJJK 2211 -8.257085076259059E-010 1.00000000E+000 /LJK 3111 -3.682667817162279E-009 1.00000000E+000 /LKKJ 4011 2.383187189168563E-007 1.00000000E+000 /LK 40311 -1.170982465778586E-014 1.00000000E+000 /lJ 41211 -1.462613883672775E-013 1.00000000E+000 /lJK 42111 -4.078983445158234E-010 1.00000000E+000 /lKJ 43011 -1.010476151919731E-008 1.00000000E+000 /lK 3211 1.921975826354217E-013 1.00000000E+000 /PKJ 4111 2.410440244344835E-012 1.00000000E+000 /PKKJ 5011 -1.380959772355446E-010 1.00000000E+000 /PK 11 6.844259146921719E+006 1.00000000E+003 /E_v11 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.000000000000000E-025 1.00000000E-037 /GcK 610001 -3.020799170449932E+001 1.00000000E+002 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 1 1.000000000000000E-025 1.00000000E-037 /W 101 1.000000000000000E-025 1.00000000E-037 /WJ 1001 1.000000000000000E-025 1.00000000E-037 /WK 1101 1.000000000000000E-025 1.00000000E-037 /WJK 40001 1.000000000000000E-025 1.00000000E-037 /W+- 40101 1.000000000000000E-025 1.00000000E-037 /W+-J 41001 4.330167061074453E-002 1.00000000E+000 /W+-K 41101 -2.085784667481779E-008 1.00000000E+000 /W+-JK 42001 -2.068118640073186E-005 1.00000000E+000 /W+-KK ! !------------------------------------------------------------------------------- ! Reduction-S, 10 sigma ! ! 127 lines rejected ! ! RMS ERROR= 1.77074 1.77074 ! MICROWAVE RMS = 0.190740 MHz ! VINYL CYANIDE gs (0) <-> V11=1 (1) Wed Jul 08 19:45:17 2009 72 5716 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 1 2 0,50, , , , , , , 0 , 10000 4.985069737946741E+004 1.00000000E+000 /A 20000 4.971163837293339E+003 1.00000000E+000 /B 30000 4.513877547704431E+003 1.00000000E+000 /C 200 -2.182758025421157E-003 1.00000000E+000 /-DJ 1100 8.516868520513779E-002 1.00000000E+000 /-DJK 2000 -2.714955625701062E+000 1.00000000E+000 /-DK 40100 -4.565293673055850E-004 1.00000000E+000 /d1 50000 -3.075518392169261E-005 1.00000000E+000 /d2 300 5.757464406678948E-009 1.00000000E+000 /HJ 1200 -2.770388226137014E-007 1.00000000E+000 /HJK 2100 -6.971243461471101E-006 1.00000000E+000 /HKJ 3000 3.835920016773404E-004 1.00000000E+000 /HK 40200 2.286468230633907E-009 1.00000000E+000 /h1 50100 3.558180759539636E-010 1.00000000E+000 /h2 60000 8.899726732427763E-011 1.00000000E+000 /h3 400 -2.175057759987507E-014 1.00000000E+000 /LJ 1300 1.085013442229166E-012 1.00000000E+000 /LJJK 2200 3.695937774767819E-010 1.00000000E+000 /LJK 3100 6.222066587184494E-010 1.00000000E+000 /LKKJ 4000 -6.010026205635092E-008 1.00000000E+000 /LK 40300 -1.073358939463714E-014 1.00000000E+000 /l1 50200 -2.999228951499333E-015 1.00000000E+000 /l2 60100 -1.246151763475561E-015 1.00000000E+000 /l3 70000 -4.348038053711858E-017 1.00000000E+000 /l4 3200 -2.644724762686988E-013 1.00000000E+000 /PKJ 4100 -1.274059187002425E-013 1.00000000E+000 /PKKJ 5000 6.887325693204020E-012 1.00000000E+000 /PK 10011 4.917045780120492E+004 1.00000000E+000 /A 20011 4.990718755597562E+003 1.00000000E+000 /B 30011 4.522021238900499E+003 1.00000000E+000 /C 211 -2.198391944137147E-003 1.00000000E+000 /-DJ 1111 7.626099396416929E-002 1.00000000E+000 /-DJK 2011 -2.171240322378834E+000 1.00000000E+000 /-DK 40111 -4.677319876873791E-004 1.00000000E+000 /d1 50011 -3.548477633178099E-005 1.00000000E+000 /d2 311 5.539030182553643E-009 1.00000000E+000 /HJ 1211 -2.461983262610424E-007 1.00000000E+000 /HJK 2111 4.623178712537117E-007 1.00000000E+000 /HKJ 3011 -2.073317612324233E-005 1.00000000E+000 /HK 40211 2.304151844585843E-009 1.00000000E+000 /h1 50111 4.619773815349206E-010 1.00000000E+000 /h2 60011 1.031403699726751E-010 1.00000000E+000 /h3 411 -2.250263335219123E-014 1.00000000E+000 /LJ 1311 1.764849495689748E-012 1.00000000E+000 /LJJK 2211 -6.303636393079441E-010 1.00000000E+000 /LJK 3111 -4.440505094466096E-009 1.00000000E+000 /LKKJ 4011 2.379812848462268E-007 1.00000000E+000 /LK 40311 -1.110723346400177E-014 1.00000000E+000 /l1 50211 -2.637864834803895E-015 1.00000000E+000 /l2 60111 -2.040496495249804E-015 1.00000000E+000 /l3 70011 -4.559012250183559E-016 1.00000000E+000 /l4 3211 2.130324165609850E-013 1.00000000E+000 /PKJ 4111 2.635841725178875E-012 1.00000000E+000 /PKKJ 5011 -1.376911093723381E-010 1.00000000E+000 /PK 11 6.844264148756398E+006 1.00000000E+003 /E_v11 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.000000000000000E-025 1.00000000E-037 /GcK 610001 -2.348861417380646E+001 1.00000000E+002 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 1 1.000000000000000E-025 1.00000000E-037 /W 101 1.000000000000000E-025 1.00000000E-037 /WJ 1001 1.000000000000000E-025 1.00000000E-037 /WK 1101 1.000000000000000E-025 1.00000000E-037 /WJK 40001 1.000000000000000E-025 1.00000000E-037 /W+- 40101 1.000000000000000E-025 1.00000000E-037 /W+-J 41001 4.237915935650902E-002 1.00000000E+000 /W+-K 41101 -6.828853537764681E-008 1.00000000E+000 /W+-JK 42001 -2.285184454449701E-005 1.00000000E+000 /W+-KK 42101 1.000000000000000E-025 1.00000000E-037 /W+-KKJ ! !-------------------------------------------------------------------------------