(H2O)5...H37Cl ionic Fri Aug 23 23:17:17 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 1 1 4 1 0 1 3 4655.6463 0.0030 0.010 ! 2: 3 0 3 2 2 1 2 1 4791.8567 0.0091 0.010 3: 3 0 3 3 2 1 2 2 4792.1931 -0.0006 0.010 4: 3 0 3 5 2 1 2 4 4792.3152 -0.0016 0.010 5: 3 0 3 4 2 1 2 3 4792.6635 0.0010 0.010 6: 3 0 3 3 2 1 2 3 4793.0842 0.0036 0.010 -0.0007 0.50 7: 3 0 3 2 2 1 2 2 4793.0842 -0.0050 0.010 -0.0007 0.50 ! 8: 3 1 3 4 2 0 2 4 5203.4956 0.0050 0.010 9: 3 1 3 4 2 0 2 3 5203.7359 -0.0017 0.010 10: 3 1 3 3 2 0 2 2 5204.1723 0.0001 0.010 11: 3 1 3 3 2 0 2 3 5204.3351 -0.0137 0.010 12: 3 1 3 5 2 0 2 4 5204.7990 -0.0011 0.010 13: 3 1 3 2 2 0 2 1 5205.2305 -0.0058 0.010 ! 14: 2 2 1 3 1 1 0 2 5313.9438 -0.0072 0.010 15: 2 2 1 2 1 1 0 2 5314.2438 0.0008 0.010 16: 2 2 1 3 1 1 0 3 5315.2004 0.0080 0.010 17: 2 2 1 4 1 1 0 3 5315.5983 -0.0023 0.010 18: 2 2 1 2 1 1 0 1 5316.4793 0.0018 0.010 19: 2 2 1 1 1 1 0 1 5316.8874 0.0009 0.010 ! 20: 2 2 0 3 1 1 0 2 5411.5797 0.0045 0.010 21: 2 2 0 4 1 1 0 3 5412.5686 -0.0006 0.010 ! 22: 2 2 0 4 1 1 1 3 5700.4604 0.0007 0.010 23: 2 2 0 2 1 1 1 2 5702.1705 -0.0097 0.010 ! 24: 4 0 4 4 3 1 3 3 6438.3034 0.0059 0.010 0.0019 0.50 25: 4 0 4 3 3 1 3 2 6438.3034 -0.0020 0.010 0.0019 0.50 26: 4 0 4 5 3 1 3 4 6438.4522 0.0056 0.010 0.0015 0.50 27: 4 0 4 6 3 1 3 5 6438.4522 -0.0025 0.010 0.0015 0.50 ! 28: 4 1 3 6 3 2 2 5 6457.0534 -0.0070 0.010 29: 4 1 3 4 3 2 2 3 6457.7093 -0.0052 0.010 30: 4 1 3 5 3 2 2 4 6458.0721 0.0045 0.010 ! 31: 4 1 4 5 3 0 3 4 6616.8053 0.0007 0.010 32: 4 1 4 4 3 0 3 3 6616.9013 0.0038 0.010 33: 4 1 4 6 3 0 3 5 6617.3668 0.0004 0.010 34: 4 1 4 3 3 0 3 2 6617.4591 -0.0007 0.010 ! 35: 3 2 2 4 2 1 1 3 6828.1783 -0.0018 0.010 36: 3 2 2 3 2 1 1 2 6829.3636 0.0049 0.010 37: 3 2 2 5 2 1 1 4 6829.8357 0.0057 0.010 38: 3 2 2 2 2 1 1 1 6831.0094 0.0006 0.010 ! 39: 3 1 2 5 2 0 2 4 6912.8101 0.0148 0.010 40: 3 1 2 3 2 0 2 2 6913.6464 -0.0006 0.010 ! 41: 3 2 1 4 2 1 1 3 7259.0990 -0.0057 0.010 42: 3 2 1 5 2 1 1 4 7259.4489 -0.0015 0.010 43: 3 2 1 2 2 1 1 1 7260.0239 0.0032 0.010 ! 44: 3 2 2 2 2 1 2 1 7693.5130 -0.0103 0.010 45: 3 2 2 5 2 1 2 4 7694.4109 0.0008 0.010 46: 3 2 2 3 2 1 2 2 7694.7608 -0.0035 0.010 47: 3 2 2 4 2 1 2 3 7695.6549 0.0034 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1519.3988(43) 1 20000 B /MHz 1045.5546(15) 2 30000 C /MHz 757.0829(16) 3 200 DeltaJ /kHz 0.950(66) 4 1100 DeltaJK /kHz -1.32(35) 5 2000 DeltaK /kHz 2.93(80) 6 40100 deltaJ /kHz [ 0.] 7 41000 deltaK /kHz 0.73(44) 8 300 PhiJ /Hz [ 0.] 9 1200 PhiJK /Hz [ 0.] 10 2100 PhiKJ /Hz [ 0.] 11 3000 PhiK /Hz [ 0.] 12 110010000 1.5*Xaa /MHz 2.451(29) 13 110040000 (Xb-Xc)/4 /MHz -2.8913(64) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 0.] 16 110210000 chibc /MHz [ 0.] 17 MICROWAVE AVG = 0.000001 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005173 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.51729 0.51729 distinct frequency lines in fit: 44 distinct parameters of fit: 9 upper state lower state overall limits of quantum number 1: 2 4 1 3 1 4 limits of quantum number 2: 0 2 0 2 0 2 limits of quantum number 3: 0 4 0 3 0 4 limits of quantum number 4: 1 6 1 5 1 6 frequency range: 4655 7695 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1519.3988(25) 1 20000 B /MHz 1045.55461(84) 2 30000 C /MHz 757.08293(94) 3 200 DeltaJ /kHz 0.950(38) 4 1100 DeltaJK /kHz -1.32(20) 5 2000 DeltaK /kHz 2.93(46) 6 40100 deltaJ /kHz [ 0.] 7 41000 deltaK /kHz 0.73(26) 8 300 PhiJ /Hz [ 0.] 9 1200 PhiJK /Hz [ 0.] 10 2100 PhiKJ /Hz [ 0.] 11 3000 PhiK /Hz [ 0.] 12 110010000 1.5*Xaa /MHz 2.452(17) 13 110040000 (Xb-Xc)/4 /MHz -2.8913(37) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 0.] 16 110210000 chibc /MHz [ 0.] 17 ------------------------------------------------------------------------------------------ Worst fitted parameters, with greater than 20% uncertainty: % 41000 deltaK /kHz 0.73(26) 8 35.0 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DeltaJ -DeltaJK -DeltaK -deltaK 1.5*Xaa A 1.0000 B 0.1207 1.0000 C -0.1853 0.3707 1.0000 -DeltaJ 0.0724 -0.8871 -0.3326 1.0000 -DeltaJK -0.3467 0.4595 -0.1295 -0.6732 1.0000 -DeltaK -0.7621 -0.3469 0.2062 0.2684 -0.2828 1.0000 -deltaK -0.1478 -0.4595 0.5141 0.5991 -0.6219 0.3960 1.0000 1.5*Xaa -0.0765 -0.0401 0.0331 -0.0212 -0.0332 0.1114 0.0022 1.0000 (Xb-Xc)/4 -0.0890 -0.0427 -0.0321 0.0231 -0.0258 0.1337 -0.0151 0.0051 (Xb-Xc)/ (Xb-Xc)/4 1.0000 Mean value of |C.ij|, i.ne.j = 0.2463 Mean value of C.ij, i.ne.j = -0.0621 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 39: 1.5 11: -1.4 44: -1.0 23: -1.0 2: 0.9 16: 0.8 14: -0.7 28: -0.7 13: -0.6 37: 0.6 41: -0.6 29: -0.5 8: 0.5 36: 0.5 30: 0.4 20: 0.4 32: 0.4 46: -0.3 47: 0.3 43: 0.3 1: 0.3 17: -0.2 24: 0.2 35: -0.2 18: 0.2 9: -0.2 4: -0.2 26: 0.2 42: -0.1 12: -0.1 5: 0.1 19: 0.1 45: 0.1 15: 0.1 22: 0.1 31: 0.1 34: -0.1 6: -0.1 40: -0.1 38: 0.1 3: -0.1 21: -0.1 33: 0.0 10: 0.0 27: 0.0 25: 0.0 7: 0.0 39: 3 1 2 5 2 0 2 4 6912.8101 0.0148 0.010 11: 3 1 3 3 2 0 2 3 5204.3351 -0.0137 0.010 44: 3 2 2 2 2 1 2 1 7693.5130 -0.0103 0.010 23: 2 2 0 2 1 1 1 2 5702.1705 -0.0097 0.010 2: 3 0 3 2 2 1 2 1 4791.8567 0.0091 0.010 16: 2 2 1 3 1 1 0 3 5315.2004 0.0080 0.010 14: 2 2 1 3 1 1 0 2 5313.9438 -0.0072 0.010 28: 4 1 3 6 3 2 2 5 6457.0534 -0.0070 0.010 13: 3 1 3 2 2 0 2 1 5205.2305 -0.0058 0.010 37: 3 2 2 5 2 1 1 4 6829.8357 0.0057 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM