(H2O)4...H37Cl covalent Fri Aug 23 23:17:06 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 1 2 3 1 1 1 2 3488.2417 -0.0010 0.010 2: 2 1 2 2 1 1 1 2 3489.2228 0.0023 0.010 3: 2 1 2 3 1 1 1 3 3489.4144 0.0062 0.010 4: 2 1 2 4 1 1 1 3 3490.7548 -0.0016 0.010 5: 2 1 2 2 1 1 1 1 3491.4438 -0.0009 0.010 6: 2 1 2 1 1 1 1 1 3492.7523 0.0021 0.010 ! 7: 2 0 2 2 1 0 1 1 3626.8711 0.0108 0.010 8: 2 0 2 3 1 0 1 3 3627.0388 0.0030 0.010 9: 2 0 2 1 1 0 1 1 3629.4054 -0.0036 0.010 10: 2 0 2 4 1 0 1 3 3629.5780 0.0000 0.010 11: 2 0 2 2 1 0 1 2 3631.4381 -0.0111 0.010 ! 12: 2 1 1 3 1 1 0 2 3787.0608 -0.0036 0.010 13: 2 1 1 2 1 1 0 2 3787.9158 -0.0060 0.010 14: 2 1 1 3 1 1 0 3 3788.4650 -0.0045 0.010 15: 2 1 1 4 1 1 0 3 3789.6719 0.0036 0.010 ! 16: 3 1 3 3 2 1 2 2 5228.5809 0.0039 0.010 17: 3 1 3 4 2 1 2 3 5228.6954 -0.0005 0.010 18: 3 1 3 5 2 1 2 4 5229.1636 -0.0045 0.010 19: 3 1 3 2 2 1 2 1 5229.4321 -0.0086 0.010 20: 3 1 3 3 2 1 2 3 5229.5571 0.0023 0.010 ! 21: 3 0 3 4 2 0 2 4 5416.3091 -0.0049 0.010 22: 3 0 3 2 2 0 2 1 5418.2073 -0.0080 0.010 -0.0046 0.50 23: 3 0 3 3 2 0 2 2 5418.2073 -0.0011 0.010 -0.0046 0.50 24: 3 0 3 4 2 0 2 3 5418.8538 -0.0024 0.010 -0.0025 0.50 25: 3 0 3 5 2 0 2 4 5418.8538 -0.0025 0.010 -0.0025 0.50 26: 3 0 3 3 2 0 2 3 5420.0354 -0.0131 0.010 ! 27: 3 2 2 4 2 2 1 3 5457.6405 0.0054 0.010 28: 3 2 2 3 2 2 1 2 5459.5650 0.0016 0.010 29: 3 2 2 5 2 2 1 4 5460.2306 0.0046 0.010 30: 3 2 2 2 2 2 1 1 5461.9645 -0.0022 0.010 ! 31: 3 2 1 4 2 2 0 3 5498.0718 -0.0033 0.010 32: 3 2 1 3 2 2 0 2 5499.9957 -0.0017 0.010 33: 3 2 1 5 2 2 0 4 5500.6840 0.0136 0.010 ! 34: 3 1 2 4 2 1 1 3 5676.4638 0.0006 0.010 35: 3 1 2 5 2 1 1 4 5677.0920 -0.0045 0.010 36: 3 1 2 3 2 1 1 3 5677.3238 0.0063 0.010 ! 37: 4 1 4 4 3 1 3 3 6960.3603 -0.0015 0.010 38: 4 1 4 5 3 1 3 4 6960.4414 -0.0013 0.010 39: 4 1 4 6 3 1 3 5 6960.8454 0.0042 0.010 ! 40: 4 0 4 3 3 0 3 2 7179.2870 0.0007 0.010 0.0045 0.50 41: 4 0 4 4 3 0 3 3 7179.2870 0.0083 0.010 0.0045 0.50 42: 4 0 4 5 3 0 3 4 7179.5819 -0.0023 0.010 0.0031 0.50 43: 4 0 4 6 3 0 3 5 7179.5819 0.0085 0.010 0.0031 0.50 44: 4 0 4 4 3 0 3 4 7180.4726 0.0016 0.010 ! 45: 4 2 3 5 3 2 2 4 7270.3686 -0.0021 0.010 46: 4 2 3 4 3 2 2 3 7270.7387 -0.0020 0.010 47: 4 2 3 6 3 2 2 5 7271.4025 -0.0025 0.010 48: 4 2 3 3 3 2 2 2 7271.7327 -0.0099 0.010 ! 49: 4 2 2 5 3 2 1 4 7369.4877 -0.0046 0.010 50: 4 2 2 6 3 2 1 5 7370.5327 -0.0030 0.010 ! 51: 4 1 3 4 3 1 2 3 7555.6485 0.0031 0.010 52: 4 1 3 5 3 1 2 4 7555.7699 0.0029 0.010 53: 4 1 3 6 3 1 2 5 7556.0332 0.0018 0.010 ! 54: 2 1 1 2 1 1 0 1 3790.2899 0.0019 0.010 ! 55: 3 1 3 2 2 1 2 2 5230.7491 0.0029 0.010 ! 56: 3 0 3 2 2 0 2 2 5420.7672 0.0030 0.010 ! 57: 3 2 1 2 2 2 0 1 5502.4200 0.0090 0.010 ! 58: 4 1 4 4 3 1 3 4 6961.2246 0.0038 0.010 ! 59: 4 2 2 4 3 2 1 3 7369.8665 -0.0044 0.010 60: 4 2 2 3 3 2 1 2 7370.8713 0.0055 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 2551.563(98) 1 20000 B /MHz 984.6391(24) 2 30000 C /MHz 835.1725(24) 3 200 DeltaJ /kHz 2.385(29) 4 1100 DeltaJK /kHz -10.20(22) 5 2000 DeltaK /kHz [ 0.] 6 40100 deltaJ /kHz 0.133(43) 7 41000 deltaK /kHz [ 0.] 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 -15.332(18) 13 110040000 (Xb-Xc)/4 /MHz -0.1215(81) 14 110610000 chiab /MHz 20.51(58) 15 110410000 chiac /MHz 22.08(54) 16 110210000 chibc /MHz -15.44(52) 17 MICROWAVE AVG = -0.000010 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005095 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.50952 0.50952 distinct frequency lines in fit: 56 distinct parameters of fit: 11 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: 1 4 0 3 0 4 limits of quantum number 4: 1 6 1 5 1 6 frequency range: 3488 7556 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 2551.563(56) 1 20000 B /MHz 984.6392(14) 2 30000 C /MHz 835.1726(14) 3 200 DeltaJ /kHz 2.386(17) 4 1100 DeltaJK /kHz -10.20(12) 5 2000 DeltaK /kHz [ 0.] 6 40100 deltaJ /kHz 0.133(24) 7 41000 deltaK /kHz [ 0.] 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 -15.333(10) 13 110040000 (Xb-Xc)/4 /MHz -0.1215(46) 14 110610000 chiab /MHz 20.51(33) 15 110410000 chiac /MHz 22.08(31) 16 110210000 chibc /MHz -15.44(30) 17 CORRELATION COEFFICIENTS, C.ij: A B C -DeltaJ -DeltaJK -deltaJ 1.5*Xaa (Xb-Xc)/ A 1.0000 B 0.0695 1.0000 C -0.1775 -0.8229 1.0000 -DeltaJ -0.2558 -0.1481 -0.3079 1.0000 -DeltaJK 0.6790 -0.2096 0.0870 -0.4036 1.0000 -deltaJ -0.0523 -0.9041 0.9102 -0.0694 0.1279 1.0000 1.5*Xaa 0.0533 -0.0360 0.0163 -0.0026 0.0889 0.0150 1.0000 (Xb-Xc)/4 -0.0517 0.0519 -0.0669 0.0680 -0.0674 -0.0953 -0.0962 1.0000 chiab -0.2927 0.1354 -0.1838 0.2430 -0.2966 -0.1736 -0.0475 0.0872 chiac 0.1512 0.0762 -0.1971 0.1488 0.0355 -0.1357 0.0394 0.0345 chibc -0.1013 -0.5930 0.6044 -0.0606 0.0867 0.5563 -0.0533 0.0713 chiab chiac chibc chiab 1.0000 chiac -0.6412 1.0000 chibc -0.1847 0.0070 1.0000 Mean value of |C.ij|, i.ne.j = 0.2031 Mean value of C.ij, i.ne.j = -0.0415 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 33: 1.4 26: -1.3 11: -1.1 7: 1.1 48: -1.0 57: 0.9 19: -0.9 36: 0.6 3: 0.6 13: -0.6 60: 0.5 27: 0.5 21: -0.5 29: 0.5 49: -0.5 22: -0.5 40: 0.5 18: -0.4 35: -0.4 14: -0.4 59: -0.4 39: 0.4 16: 0.4 58: 0.4 12: -0.4 9: -0.4 15: 0.4 31: -0.3 42: 0.3 51: 0.3 56: 0.3 50: -0.3 8: 0.3 55: 0.3 52: 0.3 47: -0.2 24: -0.2 2: 0.2 20: 0.2 30: -0.2 6: 0.2 45: -0.2 46: -0.2 54: 0.2 53: 0.2 32: -0.2 44: 0.2 4: -0.2 28: 0.2 37: -0.1 33: 3 2 1 5 2 2 0 4 5500.6840 0.0136 0.010 26: 3 0 3 3 2 0 2 3 5420.0354 -0.0131 0.010 11: 2 0 2 2 1 0 1 2 3631.4381 -0.0111 0.010 7: 2 0 2 2 1 0 1 1 3626.8711 0.0108 0.010 48: 4 2 3 3 3 2 2 2 7271.7327 -0.0099 0.010 57: 3 2 1 2 2 2 0 1 5502.4200 0.0090 0.010 19: 3 1 3 2 2 1 2 1 5229.4321 -0.0086 0.010 36: 3 1 2 3 2 1 1 3 5677.3238 0.0063 0.010 3: 2 1 2 3 1 1 1 3 3489.4144 0.0062 0.010 13: 2 1 1 2 1 1 0 2 3787.9158 -0.0060 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM