(H2O)2...H79Br: S' state Fri Oct 27 09:18:23 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! a-type: same as for the S-state ! 1: 1 0 1 1 0 0 0 2 3627.8050 -0.0065 0.005 ! 2: 2 1 2 4 1 1 1 3 6840.6364 0.0059 0.002 ! 3: 2 0 2 2 1 0 1 2 7272.6683 0.0027 0.002 4: 2 0 2 4 1 0 1 3 7297.9089 -0.0025 0.002 5: 2 0 2 3 1 0 1 2 7302.6165 0.0262 0.002 -0.0001 0.50 6: 2 0 2 1 1 0 1 1 7302.6165 -0.0264 0.002 -0.0001 0.50 7: 2 0 2 3 1 0 1 3 7342.5769 0.0011 0.002 8: 2 0 2 2 1 0 1 1 7345.8119 -0.0041 0.002 ! 9: 2 1 1 4 1 1 0 3 7815.9772 -0.0003 0.002 10: 2 1 1 3 1 1 0 2 7857.5927 0.0046 0.002 ! 11: 3 1 3 5 2 1 2 4 10251.8770 0.0009 0.002 12: 3 1 3 4 2 1 2 3 10262.5927 0.0032 0.002 13: 3 1 3 3 2 1 2 2 10270.4269 0.0030 0.002 ! 14: 3 0 3 5 2 0 2 4 10861.6912 -0.0047 0.002 15: 3 0 3 4 2 0 2 3 10865.5485 -0.0020 0.002 16: 3 0 3 3 2 0 2 2 10873.2124 -0.0038 0.002 ! 17: 3 2 1 5 2 2 0 4 11136.0565 -0.0042 0.002 18: 3 2 1 4 2 2 0 3 11172.9574 -0.0023 0.002 ! 19: 3 1 2 5 2 1 1 4 11707.2062 -0.0010 0.002 20: 3 1 2 3 2 1 1 2 11709.8871 0.0014 0.002 21: 3 1 2 4 2 1 1 3 11717.7992 0.0029 0.002 ! 22: 4 1 4 6 3 1 3 5 13635.2597 0.0031 0.002 23: 4 1 4 5 3 1 3 4 13640.1581 -0.0022 0.002 24: 4 1 4 4 3 1 3 3 13645.9840 0.0036 0.002 ! 25: 4 0 4 6 3 0 3 5 14326.1704 -0.0019 0.002 26: 4 0 4 5 3 0 3 4 14331.4929 -0.0010 0.002 27: 4 0 4 4 3 0 3 3 14335.0385 -0.0042 0.002 ! 28: 4 2 3 6 3 2 2 5 14646.9968 -0.0017 0.002 29: 4 2 3 5 3 2 2 4 14658.1928 0.0002 0.002 30: 4 2 2 6 3 2 1 5 14988.6112 -0.0032 0.002 31: 4 2 2 5 3 2 1 4 14999.4305 0.0028 0.002 32: 4 2 2 4 3 2 1 3 14995.4868 0.0017 0.002 ! 33/ 4 1 3 6 3 1 2 5 15565.5076 0.0068 0.002 34: 4 1 3 5 3 1 2 4 15572.5920 0.0006 0.002 35: 4 1 3 4 3 1 2 3 15569.6382 0.0000 0.002 36: 4 1 3 3 3 1 2 2 15565.8263 -0.0039 0.002 ! 37: 5 1 5 7 4 1 4 6 16989.2100 0.0025 0.002 38: 5 1 5 5 4 1 4 4 16995.6204 -0.0021 0.002 ! 39: 5 0 5 7 4 0 4 6 17678.6029 -0.0025 0.002 40: 5 0 5 6 4 0 4 5 17684.5736 0.0029 0.002 ! ! b-type transitions: only these frequencies differ from those for the S-state ! 41: 1 1 1 1 0 0 0 2 8350.4835 0.0000 0.002 42: 1 1 1 3 0 0 0 2 8358.9098 0.0008 0.002 43: 1 1 1 2 0 0 0 2 8371.6335 -0.0004 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 6769.083(12) 1 20000 B /MHz 2076.8345(10) 2 30000 C /MHz 1592.11303(92) 3 200 DJ /kHz 4.121(11) 4 1100 DJK /kHz 7.47(10) 5 2000 DK /kHz 25.(12) 6 40100 delJ /kHz 1.0361(63) 7 41000 delK /kHz 12.10(41) 8 110010000 chi.aa*3/2 /MHz 242.9220(63) 9 110040000 chi(b-c)/4 /MHz 64.4449(30) 10 110610000 chi.ab /MHz -287.221(54) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00117(33) 13 -10030000 M.cc /MHz 0.00117(33) = 1.00000 * 13 MICROWAVE AVG = -0.000097 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003072 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.46400 1.46400 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 6769.083(22) 1 20000 B /MHz 2076.8346(18) 2 30000 C /MHz 1592.1130(15) 3 200 DJ /kHz 4.122(19) 4 1100 DJK /kHz 7.48(18) 5 2000 DK /kHz 26.(21) 6 40100 delJ /kHz 1.036(10) 7 41000 delK /kHz 12.10(71) 8 110010000 chi.aa*3/2 /MHz 242.922(10) 9 110040000 chi(b-c)/4 /MHz 64.4450(53) 10 110610000 chi.ab /MHz -287.221(93) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00117(57) 13 -10030000 M.cc /MHz 0.00117(57) = 1.00000 * 13 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 2000 DK /kHz 26.(21) 6 82.6 10020000 M.bb {+IMJ /MHz 0.00117(57) 13 48.9 -10030000 M.cc /MHz 0.00117(57) = 1.00000 * 13 48.9 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -DK -delJ -delK A 1.0000 B 0.4443 1.0000 C -0.4034 -0.9488 1.0000 -DJ 0.3877 -0.5805 0.5147 1.0000 -DJK -0.7021 0.1271 -0.2090 -0.7773 1.0000 -DK -0.9954 -0.4362 0.3935 -0.3923 0.7070 1.0000 -delJ 0.1321 -0.4777 0.3968 0.4727 -0.2213 -0.1516 1.0000 -delK -0.4899 -0.9026 0.9250 0.5032 -0.1731 0.4904 0.1076 1.0000 chi.aa*3/2 0.1278 -0.0704 -0.0008 0.1909 -0.1493 -0.1285 0.1950 -0.0243 chi(b-c)/4 0.0184 -0.0784 0.0432 0.0949 -0.0323 -0.0041 0.0787 0.0497 chi.ab 0.6785 0.5730 -0.5320 -0.0197 -0.2395 -0.6746 0.0852 -0.6304 M.bb {+IMJ -0.2572 -0.2813 0.2272 0.0785 0.0080 0.2641 0.0584 0.2770 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 -0.0464 1.0000 M.bb {+IMJ 0.2548 0.0576 -0.3646 1.0000 Mean value of |C.ij|, i.ne.j = 0.3134 Mean value of C.ij, i.ne.j = -0.0319 Worst correlations, with absolute value greater than 0.9950: 2000 -DK <-> 10000 A -0.995394 Worst fitted lines (obs-calc/error): 33: 3.4 2: 2.9 14: -2.4 10: 2.3 17: -2.1 27: -2.1 8: -2.1 36: -1.9 16: -1.9 24: 1.8 12: 1.6 30: -1.6 22: 1.5 13: 1.5 21: 1.4 40: 1.4 31: 1.4 3: 1.4 1: -1.3 39: -1.2 4: -1.2 37: 1.2 18: -1.1 23: -1.1 38: -1.0 15: -1.0 25: -0.9 28: -0.8 32: 0.8 20: 0.7 7: 0.6 26: -0.5 19: -0.5 11: 0.4 42: 0.4 34: 0.3 43: -0.2 9: -0.1 29: 0.1 5: 0.0 41: 0.0 35: 0.0 6: 0.0 33/ 4 1 3 6 3 1 2 5 15565.5076 0.0068 0.002 2: 2 1 2 4 1 1 1 3 6840.6364 0.0059 0.002 14: 3 0 3 5 2 0 2 4 10861.6912 -0.0047 0.002 10: 2 1 1 3 1 1 0 2 7857.5927 0.0046 0.002 17: 3 2 1 5 2 2 0 4 11136.0565 -0.0042 0.002 27: 4 0 4 4 3 0 3 3 14335.0385 -0.0042 0.002 8: 2 0 2 2 1 0 1 1 7345.8119 -0.0041 0.002 36: 4 1 3 3 3 1 2 2 15565.8263 -0.0039 0.002 16: 3 0 3 3 2 0 2 2 10873.2124 -0.0038 0.002 24: 4 1 4 4 3 1 3 3 13645.9840 0.0036 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM