(H2O)2...H(79Br): S Fri Oct 27 09:17:12 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! a-type ! 1: 1 0 1 1 0 0 0 2 3627.8050 -0.0034 0.005 ! 2: 2 1 2 4 1 1 1 3 6840.6364 0.0048 0.002 ! 3: 2 0 2 2 1 0 1 2 7272.6683 0.0042 0.002 4: 2 0 2 4 1 0 1 3 7297.9089 -0.0031 0.002 5: 2 0 2 3 1 0 1 2 7302.6165 0.0255 0.002 0.0000 0.50 6: 2 0 2 1 1 0 1 1 7302.6165 -0.0254 0.002 0.0000 0.50 7: 2 0 2 3 1 0 1 3 7342.5769 0.0018 0.002 8: 2 0 2 2 1 0 1 1 7345.8119 -0.0052 0.002 ! 9: 2 1 1 4 1 1 0 3 7815.9772 0.0000 0.002 10: 2 1 1 3 1 1 0 2 7857.5927 0.0051 0.002 ! 11: 3 1 3 5 2 1 2 4 10251.8770 -0.0011 0.002 12: 3 1 3 4 2 1 2 3 10262.5927 0.0019 0.002 13: 3 1 3 3 2 1 2 2 10270.4269 0.0019 0.002 ! 14: 3 0 3 5 2 0 2 4 10861.6912 -0.0045 0.002 15: 3 0 3 4 2 0 2 3 10865.5485 -0.0012 0.002 16: 3 0 3 3 2 0 2 2 10873.2124 -0.0021 0.002 ! 17: 3 2 1 5 2 2 0 4 11136.0565 -0.0013 0.002 18: 3 2 1 4 2 2 0 3 11172.9574 0.0011 0.002 ! 19: 3 1 2 5 2 1 1 4 11707.2062 -0.0013 0.002 20: 3 1 2 3 2 1 1 2 11709.8871 0.0033 0.002 21: 3 1 2 4 2 1 1 3 11717.7992 0.0035 0.002 ! 22: 4 1 4 6 3 1 3 5 13635.2597 -0.0002 0.002 23: 4 1 4 5 3 1 3 4 13640.1581 -0.0047 0.002 24: 4 1 4 4 3 1 3 3 13645.9840 0.0014 0.002 ! 25: 4 0 4 6 3 0 3 5 14326.1704 0.0001 0.002 26: 4 0 4 5 3 0 3 4 14331.4929 0.0013 0.002 27: 4 0 4 4 3 0 3 3 14335.0385 -0.0011 0.002 ! 28: 4 2 3 6 3 2 2 5 14646.9968 0.0014 0.002 29: 4 2 3 5 3 2 2 4 14658.1928 -0.0009 0.002 30: 4 2 2 6 3 2 1 5 14988.6112 -0.0046 0.002 31: 4 2 2 5 3 2 1 4 14999.4305 0.0029 0.002 32: 4 2 2 4 3 2 1 3 14995.4868 0.0023 0.002 ! 33: 4 1 3 6 3 1 2 5 15565.5076 0.0034 0.002 34: 4 1 3 5 3 1 2 4 15572.5920 -0.0025 0.002 35: 4 1 3 4 3 1 2 3 15569.6382 -0.0016 0.002 36: 4 1 3 3 3 1 2 2 15565.8263 -0.0058 0.002 ! 37: 5 1 5 7 4 1 4 6 16989.2100 -0.0017 0.002 38: 5 1 5 5 4 1 4 4 16995.6204 -0.0058 0.002 ! 39: 5 0 5 7 4 0 4 6 17678.6029 0.0028 0.002 40/ 5 0 5 6 4 0 4 5 17684.5736 0.0086 0.002 ! ! b-type ! 41: 1 1 1 1 0 0 0 2 8350.2517 -0.0011 0.002 42: 1 1 1 3 0 0 0 2 8358.6833 0.0022 0.002 43: 1 1 1 2 0 0 0 2 8371.4059 -0.0017 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 6768.770(12) 1 20000 B /MHz 2076.8337(10) 2 30000 C /MHz 1592.11386(92) 3 200 DJ /kHz 4.140(11) 4 1100 DJK /kHz 7.50(10) 5 2000 DK /kHz -58.(12) 6 40100 delJ /kHz 1.0315(63) 7 41000 delK /kHz 11.97(41) 8 110010000 chi.aa*3/2 /MHz 242.9266(63) 9 110040000 chi(b-c)/4 /MHz 64.4501(30) 10 110610000 chi.ab /MHz 287.280(54) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00191(33) 13 -10030000 M.cc /MHz 0.00191(33) = 1.00000 * 13 MICROWAVE AVG = -0.000022 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003219 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.59064 1.59064 distinct frequency lines in fit: 42 distinct parameters of fit: 12 upper state lower state overall limits of quantum number 1: 1 5 0 4 0 5 limits of quantum number 2: 0 2 0 2 0 2 limits of quantum number 3: 1 5 0 4 0 5 limits of quantum number 4: 1 7 1 6 1 7 frequency range: 3627 17684 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 6768.770(24) 1 20000 B /MHz 2076.8337(20) 2 30000 C /MHz 1592.1139(17) 3 200 DJ /kHz 4.140(21) 4 1100 DJK /kHz 7.51(19) 5 2000 DK /kHz -59.(23) 6 40100 delJ /kHz 1.032(11) 7 41000 delK /kHz 11.97(77) 8 110010000 chi.aa*3/2 /MHz 242.927(11) 9 110040000 chi(b-c)/4 /MHz 64.4501(57) 10 110610000 chi.ab /MHz 287.28(10) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00191(62) 13 -10030000 M.cc /MHz 0.00191(62) = 1.00000 * 13 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 2000 DK /kHz -59.(23) 6 39.9 10020000 M.bb {+IMJ /MHz 0.00191(62) 13 32.5 -10030000 M.cc /MHz 0.00191(62) = 1.00000 * 13 32.5 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -DK -delJ -delK A 1.0000 B 0.4450 1.0000 C -0.4042 -0.9488 1.0000 -DJ 0.3878 -0.5799 0.5140 1.0000 -DJK -0.7023 0.1262 -0.2079 -0.7772 1.0000 -DK -0.9954 -0.4369 0.3944 -0.3923 0.7072 1.0000 -delJ 0.1325 -0.4773 0.3964 0.4729 -0.2216 -0.1520 1.0000 -delK -0.4909 -0.9026 0.9251 0.5022 -0.1717 0.4914 0.1072 1.0000 chi.aa*3/2 0.1280 -0.0702 -0.0010 0.1909 -0.1494 -0.1286 0.1951 -0.0245 chi(b-c)/4 0.0184 -0.0783 0.0432 0.0950 -0.0323 -0.0042 0.0788 0.0497 chi.ab -0.6781 -0.5732 0.5323 0.0198 0.2395 0.6742 -0.0854 0.6307 M.bb {+IMJ -0.2569 -0.2814 0.2274 0.0787 0.0078 0.2638 0.0584 0.2771 chi.aa*3 chi(b-c) chi.ab M.bb {+I chi.aa*3/2 1.0000 chi(b-c)/4 0.2730 1.0000 chi.ab -0.0551 0.0463 1.0000 M.bb {+IMJ 0.2548 0.0576 0.3645 1.0000 Mean value of |C.ij|, i.ne.j = 0.3134 Mean value of C.ij, i.ne.j = 0.0019 Worst correlations, with absolute value greater than 0.9950: 2000 -DK <-> 10000 A -0.995405 Worst fitted lines (obs-calc/error): 40: 4.3 38: -2.9 36: -2.9 8: -2.6 10: 2.6 2: 2.4 23: -2.4 30: -2.3 14: -2.2 3: 2.1 21: 1.8 33: 1.7 20: 1.6 4: -1.5 31: 1.4 39: 1.4 34: -1.2 32: 1.1 42: 1.1 16: -1.0 12: 0.9 13: 0.9 7: 0.9 43: -0.8 37: -0.8 35: -0.8 28: 0.7 24: 0.7 1: -0.7 26: 0.6 19: -0.6 17: -0.6 15: -0.6 41: -0.6 11: -0.6 27: -0.6 18: 0.6 29: -0.4 22: -0.1 25: 0.1 5: 0.0 9: 0.0 6: 0.0 40/ 5 0 5 6 4 0 4 5 17684.5736 0.0086 0.002 38: 5 1 5 5 4 1 4 4 16995.6204 -0.0058 0.002 36: 4 1 3 3 3 1 2 2 15565.8263 -0.0058 0.002 8: 2 0 2 2 1 0 1 1 7345.8119 -0.0052 0.002 10: 2 1 1 3 1 1 0 2 7857.5927 0.0051 0.002 2: 2 1 2 4 1 1 1 3 6840.6364 0.0048 0.002 23: 4 1 4 5 3 1 3 4 13640.1581 -0.0047 0.002 30: 4 2 2 6 3 2 1 5 14988.6112 -0.0046 0.002 14: 3 0 3 5 2 0 2 4 10861.6912 -0.0045 0.002 3: 2 0 2 2 1 0 1 2 7272.6683 0.0042 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM