(H2O)5...H35Cl ionic Fri Aug 23 23:17:14 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 1 0 3 0 0 0 2 2593.7414 -0.0061 0.010 ! 2: 3 2 2 2 3 1 3 2 2827.7518 -0.0056 0.010 3: 3 2 2 5 3 1 3 5 2828.5462 0.0042 0.010 4: 3 2 2 3 3 1 3 3 2829.4348 -0.0043 0.010 -0.0045 0.50 5: 3 2 2 4 3 1 3 3 2829.4348 -0.0047 0.010 -0.0045 0.50 6: 3 2 2 4 3 1 3 4 2830.2173 -0.0075 0.010 ! 7: 2 0 2 2 1 1 1 1 3027.6614 -0.0009 0.010 8: 2 0 2 1 1 1 1 1 3027.9407 -0.0044 0.010 9: 2 0 2 4 1 1 1 3 3029.4487 0.0096 0.010 ! 10: 4 2 3 3 4 1 4 3 3463.2957 0.0087 0.010 11: 4 2 3 6 4 1 4 6 3463.9396 -0.0060 0.010 12: 4 2 3 4 4 1 4 4 3465.1742 0.0092 0.010 13: 4 2 3 5 4 1 4 5 3465.8304 0.0066 0.010 ! 14: 4 3 2 3 4 2 3 3 3469.4583 0.0060 0.010 15: 4 3 2 6 4 2 3 6 3469.5367 -0.0048 0.010 16: 4 3 2 4 4 2 3 4 3469.7044 -0.0026 0.010 17: 4 3 2 5 4 2 3 5 3469.7915 -0.0047 0.010 ! 18: 2 1 2 3 1 0 1 2 3833.1576 0.0072 0.010 19: 2 1 2 2 1 0 1 2 3834.3017 0.0063 0.010 20: 2 1 2 4 1 0 1 3 3835.2687 -0.0055 0.010 ! 21: 5 3 3 7 5 2 4 7 3836.3862 -0.0045 0.010 ! 22: 2 1 2 1 1 0 1 1 3836.8398 0.0032 0.010 ! 23: 5 3 3 6 5 2 4 6 3837.1000 -0.0064 0.010 ! 24: 6 3 4 6 6 2 5 6 4371.0284 0.0032 0.010 25: 6 3 4 7 6 2 5 7 4371.2715 0.0067 0.010 ! 26: 4 4 1 5 4 3 2 5 4373.0599 -0.0020 0.010 27: 4 4 1 4 4 3 2 4 4373.3509 0.0085 0.010 ! 28: 2 1 1 4 1 0 1 3 4688.5424 0.0024 0.010 29: 2 1 1 2 1 0 1 2 4688.6281 0.0034 0.010 30: 2 1 1 2 1 0 1 1 4689.5642 -0.0003 0.010 31: 2 1 1 3 1 0 1 2 4690.1371 -0.0058 0.010 ! 32: 3 0 3 4 2 1 2 4 4806.1274 -0.0107 0.010 33: 3 0 3 2 2 1 2 1 4806.6228 0.0026 0.010 34: 3 0 3 3 2 1 2 2 4807.1134 0.0005 0.010 35: 3 0 3 5 2 1 2 4 4807.2498 0.0028 0.010 36: 3 0 3 4 2 1 2 3 4807.7424 0.0024 0.010 37: 3 0 3 2 2 1 2 2 4808.2272 0.0057 0.010 38: 3 0 3 3 2 1 2 3 4808.2574 -0.0004 0.010 ! 39: 3 1 3 4 2 0 2 4 5257.6718 -0.0024 0.010 40: 3 1 3 4 2 0 2 3 5257.9583 -0.0012 0.010 41: 3 1 3 3 2 0 2 2 5258.5386 -0.0020 0.010 42: 3 1 3 3 2 0 2 3 5258.7440 -0.0008 0.010 43: 3 1 3 5 2 0 2 4 5259.3564 -0.0001 0.010 44: 3 1 3 2 2 0 2 1 5259.9435 0.0030 0.010 45: 3 1 3 2 2 0 2 2 5260.2283 0.0050 0.010 ! 46: 2 2 1 3 1 1 0 2 5400.7368 -0.0009 0.010 47: 2 2 1 2 1 1 0 2 5401.1109 -0.0001 0.010 48: 2 2 1 3 1 1 0 3 5402.3445 0.0024 0.010 49: 2 2 1 4 1 1 0 3 5402.8669 0.0032 0.010 50: 2 2 1 2 1 1 0 1 5403.9920 -0.0009 0.010 51: 2 2 1 1 1 1 0 1 5404.5134 -0.0021 0.010 ! 52: 2 2 0 2 1 1 0 2 5492.6564 -0.0042 0.010 53: 2 2 0 3 1 1 0 2 5492.8713 0.0067 0.010 54: 2 2 0 4 1 1 0 3 5494.1824 -0.0005 0.010 55: 2 2 0 1 1 1 0 1 5495.2590 -0.0011 0.010 56: 2 2 0 2 1 1 0 1 5495.5452 0.0026 0.010 ! 57: 2 2 1 2 1 1 1 1 5685.0496 -0.0021 0.010 58: 2 2 1 1 1 1 1 1 5685.5826 0.0082 0.010 59: 2 2 1 4 1 1 1 3 5686.9050 0.0092 0.010 ! 60: 2 2 0 1 1 1 1 1 5776.3173 -0.0016 0.010 61: 2 2 0 2 1 1 1 1 5776.6024 0.0009 0.010 62: 2 2 0 4 1 1 1 3 5778.2177 0.0026 0.010 63: 2 2 0 2 1 1 1 2 5780.4256 0.0022 0.010 64: 2 2 0 3 1 1 1 2 5780.6213 -0.0059 0.010 ! 65: 4 1 3 3 3 2 2 2 6421.8510 -0.0064 0.010 66: 4 1 3 6 3 2 2 5 6422.3284 -0.0048 0.010 67: 4 1 3 4 3 2 2 3 6423.2074 -0.0057 0.010 68: 4 1 3 5 3 2 2 4 6423.6864 -0.0018 0.010 ! 69: 4 0 4 5 3 1 3 5 6472.8325 -0.0010 0.010 70: 4 0 4 3 3 1 3 2 6474.3013 0.0049 0.010 71: 4 0 4 4 3 1 3 3 6474.3184 0.0042 0.010 72: 4 0 4 6 3 1 3 5 6474.4980 0.0002 0.010 73: 4 0 4 5 3 1 3 4 6474.5171 0.0013 0.010 74: 4 0 4 4 3 1 3 4 6475.1005 0.0010 0.010 75: 4 0 4 3 3 1 3 3 6475.9814 0.0024 0.010 ! 76: 4 1 4 5 3 0 3 5 6676.2432 0.0005 0.010 77: 4 1 4 5 3 0 3 4 6677.3510 -0.0004 0.010 78: 4 1 4 4 3 0 3 3 6677.4873 -0.0008 0.010 79: 4 1 4 4 3 0 3 4 6678.0038 -0.0022 0.010 80: 4 1 4 6 3 0 3 5 6678.1083 -0.0011 0.010 81: 4 1 4 3 3 0 3 2 6678.2461 -0.0015 0.010 82: 4 1 4 3 3 0 3 3 6679.3509 -0.0053 0.010 ! 83: 3 2 2 4 2 1 1 3 6926.2796 0.0026 0.010 84: 3 2 2 3 2 1 1 2 6927.7933 -0.0014 0.010 85: 3 2 2 5 2 1 1 4 6928.4028 0.0015 0.010 86: 3 2 2 2 2 1 1 1 6929.9148 -0.0028 0.010 ! 87: 3 1 2 2 2 0 2 1 6946.1607 0.0080 0.010 88: 3 1 2 5 2 0 2 4 6947.2466 0.0024 0.010 89: 3 1 2 3 2 0 2 2 6948.3426 -0.0003 0.010 90: 3 1 2 4 2 0 2 4 6949.1532 0.0002 0.010 91: 3 1 2 4 2 0 2 3 6949.4429 0.0046 0.010 ! 92: 3 2 1 2 2 1 1 2 7335.3960 -0.0012 0.010 93: 3 2 1 3 2 1 1 3 7335.5017 -0.0066 0.010 94: 3 2 1 4 2 1 1 3 7336.2721 0.0017 0.010 95: 3 2 1 5 2 1 1 4 7336.7667 0.0032 0.010 96: 3 2 1 3 2 1 1 2 7337.0287 0.0020 0.010 97: 3 2 1 2 2 1 1 1 7337.5196 0.0005 0.010 ! 98: 3 2 2 2 2 1 2 1 7780.5240 0.0001 0.010 99: 3 2 2 5 2 1 2 4 7781.6619 -0.0051 0.010 100: 3 2 2 2 2 1 2 2 7782.1129 -0.0121 0.010 -0.0117 0.50 101: 3 2 2 3 2 1 2 2 7782.1129 -0.0111 0.010 -0.0117 0.50 102: 3 2 2 4 2 1 2 3 7783.2738 0.0042 0.010 ! 103: 5 0 5 7 4 1 4 6 8063.2075 0.0012 0.010 ! 104: 5 1 5 5 4 0 4 4 8140.9613 0.0076 0.010 0.0050 0.50 105: 5 1 5 6 4 0 4 5 8140.9613 0.0023 0.010 0.0050 0.50 106: 5 1 5 7 4 0 4 6 8141.3487 0.0030 0.010 0.0055 0.50 107: 5 1 5 4 4 0 4 3 8141.3487 0.0079 0.010 0.0055 0.50 ! 108: 4 2 3 4 3 1 2 3 8307.2757 -0.0030 0.010 109: 4 2 3 6 3 1 2 5 8308.2858 -0.0035 0.010 ! 110: 3 3 1 4 2 2 0 3 8596.1141 0.0051 0.010 111: 3 3 1 3 2 2 0 3 8596.3183 0.0032 0.010 112: 3 3 1 4 2 2 0 4 8596.3891 -0.0057 0.010 113: 3 3 1 3 2 2 0 2 8596.5092 -0.0098 0.010 114: 3 3 1 5 2 2 0 4 8596.8366 0.0006 0.010 ! 115: 3 3 0 2 2 2 1 1 8707.4449 -0.0071 0.010 116: 3 3 0 3 2 2 1 2 8707.6647 -0.0027 0.010 117: 3 3 0 5 2 2 1 4 8707.6814 -0.0006 0.010 118: 3 3 0 4 2 2 1 3 8707.8993 0.0014 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1546.5729(13) 1 20000 B /MHz 1047.5019(13) 2 30000 C /MHz 762.71834(64) 3 200 DeltaJ /kHz 1.064(40) 4 1100 DeltaJK /kHz -1.87(18) 5 2000 DeltaK /kHz 3.58(11) 6 40100 deltaJ /kHz 0.027(18) 7 41000 deltaK /kHz 1.55(13) 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 3.133(15) 13 110040000 (Xb-Xc)/4 /MHz -3.7260(38) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 0.] 16 110210000 chibc /MHz 4.3(17) 17 MICROWAVE AVG = 0.000100 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.004558 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.45579 0.45579 distinct frequency lines in fit: 114 distinct parameters of fit: 11 upper state lower state overall limits of quantum number 1: 1 6 0 6 0 6 limits of quantum number 2: 0 4 0 3 0 4 limits of quantum number 3: 0 5 0 5 0 5 limits of quantum number 4: 1 7 1 7 1 7 frequency range: 2593 8707 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1546.57299(60) 1 20000 B /MHz 1047.50195(62) 2 30000 C /MHz 762.71834(31) 3 200 DeltaJ /kHz 1.064(19) 4 1100 DeltaJK /kHz -1.873(84) 5 2000 DeltaK /kHz 3.580(50) 6 40100 deltaJ /kHz 0.0273(86) 7 41000 deltaK /kHz 1.557(60) 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 3.1330(70) 13 110040000 (Xb-Xc)/4 /MHz -3.7260(18) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 0.] 16 110210000 chibc /MHz 4.32(82) 17 ------------------------------------------------------------------------------------------ Worst fitted parameters, with greater than 20% uncertainty: % 40100 deltaJ /kHz 0.0273(86) 7 31.6 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DeltaJ -DeltaJK -DeltaK -deltaJ -deltaK A 1.0000 B -0.6527 1.0000 C 0.0150 0.1583 1.0000 -DeltaJ 0.6914 -0.9032 -0.3066 1.0000 -DeltaJK -0.8148 0.7156 -0.0033 -0.8593 1.0000 -DeltaK 0.4190 -0.4038 0.1413 0.5864 -0.8195 1.0000 -deltaJ 0.6284 -0.8792 0.0860 0.7779 -0.6672 0.4179 1.0000 -deltaK 0.4631 -0.2862 0.1985 0.4831 -0.7217 0.6819 0.1229 1.0000 1.5*Xaa -0.0717 0.0346 0.1320 -0.0713 0.0388 0.0705 0.0052 -0.0391 (Xb-Xc)/4 -0.0508 0.0118 -0.0275 -0.0019 0.0308 -0.0444 -0.0268 0.0141 chibc 0.2394 -0.3556 0.0180 0.2650 -0.2125 0.1074 0.3374 0.0214 1.5*Xaa (Xb-Xc)/ chibc 1.5*Xaa 1.0000 (Xb-Xc)/4 -0.2934 1.0000 chibc 0.1994 -0.3691 1.0000 Mean value of |C.ij|, i.ne.j = 0.3090 Mean value of C.ij, i.ne.j = -0.0140 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 100: -1.2 32: -1.1 113: -1.0 9: 1.0 12: 0.9 59: 0.9 10: 0.9 27: 0.9 58: 0.8 87: 0.8 6: -0.8 18: 0.7 115: -0.7 25: 0.7 53: 0.7 93: -0.7 13: 0.7 65: -0.6 23: -0.6 19: 0.6 1: -0.6 11: -0.6 14: 0.6 64: -0.6 31: -0.6 67: -0.6 112: -0.6 37: 0.6 2: -0.6 106: 0.6 20: -0.5 82: -0.5 99: -0.5 110: 0.5 104: 0.5 45: 0.5 70: 0.5 15: -0.5 66: -0.5 17: -0.5 91: 0.5 4: -0.5 21: -0.4 8: -0.4 52: -0.4 3: 0.4 102: 0.4 71: 0.4 109: -0.3 29: 0.3 100: 3 2 2 2 2 1 2 2 7782.1129 -0.0121 0.010 -0.0117 0.50 32: 3 0 3 4 2 1 2 4 4806.1274 -0.0107 0.010 113: 3 3 1 3 2 2 0 2 8596.5092 -0.0098 0.010 9: 2 0 2 4 1 1 1 3 3029.4487 0.0096 0.010 12: 4 2 3 4 4 1 4 4 3465.1742 0.0092 0.010 59: 2 2 1 4 1 1 1 3 5686.9050 0.0092 0.010 10: 4 2 3 3 4 1 4 3 3463.2957 0.0087 0.010 27: 4 4 1 4 4 3 2 4 4373.3509 0.0085 0.010 58: 2 2 1 1 1 1 1 1 5685.5826 0.0082 0.010 87: 3 1 2 2 2 0 2 1 6946.1607 0.0080 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM