Phenol, v=newa (Bist et al. = 16a,A2 408.5cm-1) Wed Jan 19 16:14:04 2022 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! MMW ! ! 0-1 ! 1: 29 1 29 0 28 0 28 1 105623.5371 -0.0047 0.050 2: 30 1 30 0 29 0 29 1 109205.5124 0.0056 0.050 3: 31 1 31 0 30 0 30 1 112787.4792 -0.0119 0.050 4: 32 1 32 0 31 0 31 1 116369.4794 -0.0189 0.050 5: 33 1 33 0 32 0 32 1 119951.5217 -0.0103 0.050 6: 34 1 34 0 33 0 33 1 123533.6217 0.0250 0.050 ! 7: 28 2 27 0 27 1 26 1 105623.0964 -0.0590 0.050 8: 29 2 28 0 28 1 27 1 109204.9379 -0.0458 0.050 9: 30 2 29 0 29 1 28 1 112786.8252 -0.0584 0.050 10: 31 2 30 0 30 1 29 1 116368.8445 -0.0091 0.050 11: 32 2 31 0 31 1 30 1 119950.9616 0.0676 0.050 ! 12: 25 3 23 0 24 2 22 1 98476.8716 0.821 UNFITTD 98476.0502 13: 26 3 24 0 25 2 23 1 102055.9595 0.345 UNFITTD 102055.6139 14: 27 3 25 0 26 2 24 1 105635.7093 0.1130 0.050 15: 28 3 26 0 27 2 25 1 109215.9220 0.0006 0.050 16: 29 3 27 0 28 2 26 1 112796.5266 -0.0103 0.050 17: 30 3 28 0 29 2 27 1 116377.3972 -0.0082 0.050 18: 31 3 29 0 30 2 28 1 119958.5312 0.0321 0.050 ! ! 1-0 ! 19: 26 1 26 1 25 0 25 0 94964.2688 0.1264 0.050 20: 27 1 27 1 26 0 26 0 98546.1427 0.0844 0.050 21: 28 1 28 1 27 0 27 0 102128.0250 0.0389 0.050 22: 29 1 29 1 28 0 28 0 105709.9341 0.0063 0.050 23: 31 1 31 1 30 0 30 0 112873.8279 -0.0359 0.050 24: 32 1 32 1 31 0 31 0 116455.8433 -0.0212 0.050 ! 25: 25 2 24 1 24 1 23 0 94964.2688 0.0483 0.050 26: 26 2 25 1 25 1 24 0 98545.7499 -0.0358 0.050 27: 27 2 26 1 26 1 25 0 102127.3982 -0.0405 0.050 28: 28 2 27 1 27 1 26 0 105709.0919 -0.0792 0.050 29: 29 2 28 1 28 1 27 0 109290.9140 -0.0642 0.050 30: 30 2 29 1 29 1 28 0 112872.7354 -0.1215 0.050 31: 31 2 30 1 30 1 29 0 116454.7736 -0.0323 0.050 32: 32 2 31 1 31 1 30 0 120036.8374 0.0122 0.050 33: 33 2 32 1 32 1 31 0 123619.0191 0.1033 0.050 ! 34: 26 2 24 1 25 3 23 0 102141.7255 0.449 UNFITTD 102141.2760 35: 27 2 25 1 26 3 24 0 105721.4165 0.1471 0.050 36: 28 2 26 1 27 3 25 0 109301.5810 0.0024 0.050 37: 29 2 27 1 28 3 26 0 112882.0464 -0.1203 0.050 38: 30 2 28 1 29 3 27 0 116462.9610 -0.0418 0.050 39: 31 3 29 1 30 2 28 0 120044.0591 -0.0041 0.050 40: 32 3 30 1 31 2 29 0 123625.3720 0.0460 0.050 ! ! WG-FTMW: Q-branch ! 41: 2 2 1 0 2 1 2 1 11519.0431 -0.0060 0.020 42: 2 2 1 1 2 1 2 0 11605.5807 0.0253 0.020 43: 2 2 0 0 2 1 1 1 9179.7895 -0.0032 0.020 44: 2 2 0 1 2 1 1 0 9266.3100 0.0106 0.020 45: 3 2 2 1 3 1 3 0 12935.0140 -0.0281 0.020 46: 3 2 1 0 3 1 2 1 8602.9836 -0.0053 0.020 47: 3 2 1 1 3 1 2 0 8689.4856 -0.0084 0.020 48: 3 2 2 0 3 1 3 1 12848.5341 -0.0051 0.020 49: 3 3 0 1 3 2 1 0 16630.5559 0.0039 0.020 50: 3 3 1 0 3 2 2 1 17239.9619 0.0051 0.020 51: 3 3 1 1 3 2 2 0 17326.3465 -0.0008 0.020 52: 4 1 3 1 4 0 4 0 9151.1384 -0.0143 0.020 53: 4 1 3 0 4 0 4 1 9064.5978 -0.0080 0.020 54: 4 2 2 0 4 1 3 1 8442.8971 -0.0068 0.020 55: 4 2 2 1 4 1 3 0 8529.4014 -0.0050 0.020 56: 4 2 3 0 4 1 4 1 14643.3470 -0.0230 0.020 57: 4 2 3 1 4 1 4 0 14729.8726 0.0050 0.020 58: 4 3 1 0 4 2 2 1 15749.7524 -0.0117 0.020 59: 4 3 1 1 4 2 2 0 15836.1616 0.0035 0.020 60: 4 3 2 1 4 2 3 0 17695.3556 0.0005 0.020 61: 4 3 2 0 4 2 3 1 17608.9834 0.0151 0.020 62: 5 1 4 0 5 0 5 1 12442.8235 -0.0029 0.020 63: 5 1 4 1 5 0 5 0 12529.3351 -0.0247 0.020 64: 5 2 4 0 5 1 5 1 16886.6152 -0.0151 0.020 65: 5 2 4 1 5 1 5 0 16973.1091 -0.0109 0.020 66: 5 3 2 0 5 2 3 1 14644.6560 -0.0007 0.020 67: 5 3 2 1 5 2 3 0 14731.0587 0.0067 0.020 68: 5 2 3 1 5 1 4 0 9080.2911 0.0119 0.020 69: 5 2 3 0 5 1 4 1 8993.7904 0.0076 0.020 70: 6 1 5 1 6 0 6 0 16448.1981 -0.0043 0.020 71: 6 1 5 0 6 0 6 1 16361.6772 -0.0102 0.020 72: 6 3 3 1 6 2 4 0 13630.7336 0.0053 0.020 73: 6 2 4 0 6 1 5 1 10459.9489 0.0000 0.020 74: 6 2 4 1 6 1 5 0 10546.4331 0.0004 0.020 75: 6 3 3 0 6 2 4 1 13544.3370 0.0048 0.020 76: 7 2 5 1 7 1 6 0 13033.8763 0.0008 0.020 77: 7 3 4 0 7 2 5 1 12869.1009 0.0077 0.020 78: 7 2 5 0 7 1 6 1 12947.4115 -0.0004 0.020 79: 7 3 4 1 7 2 5 0 12955.4977 0.0096 0.020 80: 8 2 6 1 8 1 7 0 16474.9391 -0.0010 0.020 81: 8 3 5 0 8 2 6 1 12991.9096 0.0058 0.020 82: 8 3 5 1 8 2 6 0 13078.2941 0.0024 0.020 83: 8 2 6 0 8 1 7 1 16388.5007 -0.0041 0.020 84: 9 3 6 1 9 2 7 0 14249.9554 0.0107 0.020 85: 9 3 6 0 9 2 7 1 14163.5924 0.0185 0.020 86: 10 4 6 1 10 3 7 0 17343.8563 0.0101 0.020 87: 10 3 7 1 10 2 8 0 16587.5211 0.0086 0.020 88: 10 3 7 0 10 2 8 1 16501.1907 0.0192 0.020 89: 10 4 6 0 10 3 7 1 17257.6104 0.0069 0.020 90: 11 4 7 1 11 3 8 0 17013.6247 0.0448 0.020 91: 11 4 7 0 11 3 8 1 16927.3471 0.0051 0.020 92: 11 4 7 0 11 3 8 1 16927.3465 0.0045 0.020 93: 12 4 8 1 12 3 9 0 17831.6800 0.0040 0.020 94: 12 4 8 0 12 3 9 1 17745.4574 0.0002 0.020 ! ! R-branch ! 95: 2 1 2 0 1 0 1 1 10974.9864 -0.0274 0.020 96: 2 1 2 1 1 0 1 0 11061.5738 -0.0037 0.020 97: 3 1 3 1 2 0 2 0 14291.7061 -0.0039 0.020 98: 3 1 3 0 2 0 2 1 14205.1470 -0.0026 0.020 99: 3 0 3 0 2 1 2 1 10282.1504 -0.0020 0.020 100: 3 0 3 1 2 1 2 0 10368.7052 -0.0057 0.020 101: 4 0 4 0 3 1 3 1 14758.6800 0.0002 0.020 102: 4 1 4 0 3 0 3 1 17269.7080 -0.0121 0.020 103: 4 1 4 1 3 0 3 0 17356.2719 -0.0021 0.020 104: 4 1 3 1 3 2 2 0 11061.2874 -0.0058 0.020 105: 4 0 4 1 3 1 3 0 14845.2227 -0.0080 0.020 106: 4 1 3 0 3 2 2 1 10974.7848 -0.0096 0.020 107: 5 1 4 1 4 2 3 0 16831.8791 0.0224 0.020 108: 5 1 4 0 4 2 3 1 16745.3637 -0.0031 0.020 109: 5 2 3 0 4 3 2 1 8130.2778 -0.0065 0.020 110: 5 2 3 1 4 3 2 0 8216.6640 -0.0137 0.020 111: 6 2 4 0 5 3 3 1 14522.0092 -0.0154 0.020 112: 6 2 4 1 5 3 3 0 14608.4058 -0.0087 0.020 113: 7 2 6 0 6 3 3 1 9063.8863 0.0088 0.020 114: 7 2 6 1 6 3 3 0 9150.4070 0.155 UNFITTD 9150.2519 ? 115: 7 3 4 0 6 4 3 1 10200.8713 0.0089 0.020 116: 8 3 6 1 7 4 3 0 11336.0745 -0.0461 0.020 117: 8 2 7 0 7 3 4 1 9833.6866 -0.0075 0.020 118: 8 2 7 1 7 3 4 0 9920.0545 -0.0089 0.020 119: 8 3 6 0 7 4 3 1 11249.9077 -0.0099 0.020 120: 9 4 5 0 8 5 4 1 12086.6009 -0.0161 0.020 121: 9 4 6 1 8 5 3 0 10480.9151 -0.0011 0.020 122: 9 2 8 1 8 3 5 0 9205.1743 0.111 UNFITTD 9205.0626 123: 9 4 6 0 8 5 3 1 10394.9294 -0.0100 0.020 124: 9 3 7 1 8 4 4 0 14576.9711 -0.0047 0.020 125: 9 4 5 1 8 5 4 0 12172.6033 -0.0069 0.020 126: 10 5 5 0 9 6 4 1 8641.4364 0.0248 0.020 127: 10 5 5 1 9 6 4 0 8727.0945 -0.0125 0.020 128: 10 4 7 1 9 5 4 0 14980.7939 0.0024 0.020 129: 10 4 7 0 9 5 4 1 14894.8195 0.0002 0.020 130: 10 5 6 0 9 6 3 1 8280.1293 -0.0041 0.020 131: 11 5 7 1 10 6 4 0 13278.0107 0.0079 0.020 132: 11 5 6 1 10 6 5 0 14182.9265 0.0191 0.020 133: 11 5 6 0 10 6 5 1 14097.2198 0.0123 0.020 134: 11 5 7 0 10 6 4 1 13192.3287 0.0134 0.020 135: 12 6 7 1 11 7 4 0 10869.0399 0.0109 0.020 136: 12 6 6 0 11 7 5 1 10960.5196 0.0127 0.020 137: 12 6 6 1 11 7 5 0 11045.8591 0.0080 0.020 138: 12 6 7 0 11 7 4 1 10783.7282 0.0403 0.050 by eye - in blend 139: 13 3 11 1 12 4 8 0 14631.0717 -0.0053 0.020 140: 13 6 7 1 12 7 6 0 16360.1751 0.0018 0.020 141: 13 6 8 0 12 7 5 1 15820.0940 0.0112 0.020 142/ 13 7 6 0 12 8 5 1 8275.8112 0.0614 0.020 143: 13 3 11 0 12 4 8 1 14544.9299 0.0155 0.020 144: 13 7 7 1 12 8 4 0 8331.6849 0.0130 0.020 145: 14 3 12 0 13 4 9 1 10845.9790 0.0048 0.020 146: 14 3 12 1 13 4 9 0 10932.0838 -0.0270 0.020 147: 15 7 9 0 16 4 12 1 14152.6240 -0.0143 0.020 148: 16 8 9 1 15 9 6 0 15780.9371 -0.0138 0.020 149: 16 9 7 1 15 10 6 0 8213.4922 -0.0406 0.020 150: 16 8 9 0 15 9 6 1 15696.4839 0.0000 0.020 151: 16 9 8 1 15 10 5 0 8211.5576 -0.0427 0.020 152: 16 9 7 0 15 10 6 1 8129.5535 -0.0331 0.020 153: 16 9 8 0 15 10 5 1 8127.6107 -0.0434 0.020 154: 17 9 8 0 16 10 7 1 13092.0774 -0.135 UNFITTD 13092.2133 ? 155: 17 9 9 0 16 10 6 1 13085.9901 -0.126 UNFITTD 13086.1168 ? 156: 18 4 15 1 17 5 12 0 13766.3834 0.0146 0.020 157: 18 10 9 0 17 11 6 1 10531.9759 0.0449 0.020 158: 18 10 8 1 17 11 7 0 10616.1919 0.0237 0.020 159: 18 10 8 0 17 11 7 1 10532.8439 0.0387 0.020 160: 18 10 9 1 17 11 6 0 10615.3133 0.0193 0.020 0.0194 0.50 161: 18 10 9 1 17 11 6 0 10615.3133 0.0193 0.020 0.0194 0.50 162: 18 10 8 1 17 11 7 0 10616.1919 0.0237 0.020 163: 19 10 10 0 18 11 7 1 15508.9700 -0.0336 0.020 164: 19 10 9 0 18 11 8 1 15511.7010 -0.0370 0.020 -------------------------------------------------------------------------------------========= 7 Lines rejected from fit PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A(0+) /MHz 5645.1525(66) 1 20000 B(0+) /MHz 2620.2530(65) 2 30000 C(0+) /MHz 1791.04579(49) 3 10011 A(0-) /MHz 5645.1381(66) 4 20011 B(0-) /MHz 2620.2527(66) 5 30011 C(0-) /MHz 1791.04579(49) 6 299 DelJ(0+) /kHz 0.1425(13) 7 1199 DelJK(0+) /kHz -0.714(20) 8 2099 DelK(0+) /kHz 1.901(12) 9 40199 delJ(0+) /kHz 0.04600(91) 10 41099 delK(0+) /kHz 0.820(13) 11 399 HJ /Hz [ 0.] 12 1299 HJK /Hz 0.908(33) 13 2199 HKJ /Hz [ 0.] 14 3099 HK /Hz [ 0.] 15 40299 hJ /Hz -0.00652(37) 16 41199 hJK /Hz [ 0.] 17 42099 hK /Hz 4.24(12) 18 11 DelE /MHz 43.2899(29) 19 610001 Fab /MHz 5.1(19) 20 611001 FabK /MHz [ 0.] 21 MICROWAVE AVG = 0.000039 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.033389 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.95474 0.95474 distinct frequency lines in fit: 156 distinct parameters of fit: 16 lines rejected from fit: 7 (ERRTST = 5.00E+00) MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 0 79 0 79 2 0 0.039652 1.02093 1 33 0 11 8212 123625 v"= 1 77 0 77 5 0 0.025336 0.87882 1 34 0 11 8128 123534 -------------------------------------------------------------------------------------------- total: 156 0 156 7 0 0.033363 0.95344 NOTE: the RMS values above are for Nlines statistics, but the 'total' values may differ slightly from those in the .FIT file since the o-c values for this evaluation are as rounded in the .FIT. PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A(0+) /MHz 5645.1525(67) 1 20000 B(0+) /MHz 2620.2530(66) 2 30000 C(0+) /MHz 1791.04579(49) 3 10011 A(0-) /MHz 5645.1381(67) 4 20011 B(0-) /MHz 2620.2527(67) 5 30011 C(0-) /MHz 1791.04579(49) 6 299 DelJ(0+) /kHz 0.1425(14) 7 1199 DelJK(0+) /kHz -0.715(20) 8 2099 DelK(0+) /kHz 1.901(12) 9 40199 delJ(0+) /kHz 0.04600(92) 10 41099 delK(0+) /kHz 0.821(13) 11 399 HJ /Hz [ 0.] 12 1299 HJK /Hz 0.908(33) 13 2199 HKJ /Hz [ 0.] 14 3099 HK /Hz [ 0.] 15 40299 hJ /Hz -0.00652(37) 16 41199 hJK /Hz [ 0.] 17 42099 hK /Hz 4.25(12) 18 11 DelE /MHz 43.2899(29) 19 610001 Fab /MHz 5.1(19) 20 611001 FabK /MHz [ 0.] 21 ------------------------------------------------------------------------------------------ Worst fitted parameters, with greater than 20% uncertainty: % 610001 Fab /MHz 5.1(19) 20 37.9 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A(0+) B(0+) C(0+) A(0-) B(0-) C(0-) -DelJ(0+ -DelJK(0 A(0+) 1.0000 B(0+) -0.9602 1.0000 C(0+) 0.2238 0.0093 1.0000 A(0-) 0.9999 -0.9598 0.2242 1.0000 B(0-) -0.9604 0.9999 0.0099 -0.9600 1.0000 C(0-) 0.2432 -0.0107 0.9995 0.2437 -0.0103 1.0000 -DelJ(0+) -0.0434 -0.1567 -0.6219 -0.0455 -0.1548 -0.6202 1.0000 -DelJK(0+) -0.0745 -0.1054 -0.6351 -0.0755 -0.1050 -0.6302 0.8222 1.0000 -DelK(0+) 0.0367 0.0056 0.4431 0.0379 0.0059 0.4417 -0.3249 -0.4923 -delJ(0+) 0.0578 -0.2025 -0.3922 0.0567 -0.2016 -0.3850 0.7946 0.8963 -delK(0+) 0.0834 0.0376 0.6085 0.0824 0.0392 0.6028 -0.5993 -0.8789 HJK 0.0722 0.0981 0.5760 0.0722 0.0981 0.5705 -0.8031 -0.9473 hJ -0.1044 0.1544 0.1023 -0.1050 0.1553 0.0917 -0.2314 -0.6190 hK -0.0005 0.0064 -0.2213 -0.0021 0.0064 -0.2229 0.1512 0.1057 DelE -0.3343 0.3399 -0.0670 -0.3324 0.3342 -0.0727 -0.0917 -0.0164 Fab -0.9790 0.9963 -0.0608 -0.9787 0.9964 -0.0809 -0.0910 -0.0534 -DelK(0+ -delJ(0+ -delK(0+ HJK hJ hK DelE Fab -DelK(0+) 1.0000 -delJ(0+) -0.3818 1.0000 -delK(0+) 0.6165 -0.8014 1.0000 HJK 0.2584 -0.8575 0.8181 1.0000 hJ 0.2767 -0.7585 0.6992 0.5969 1.0000 hK -0.8525 0.0825 -0.2578 0.1429 0.0740 1.0000 DelE -0.0595 -0.0781 -0.0719 0.0247 0.0090 0.0540 1.0000 Fab -0.0214 -0.1554 0.0002 0.0519 0.1416 0.0228 0.3377 1.0000 Mean value of |C.ij|, i.ne.j = 0.3288 Mean value of C.ij, i.ne.j = -0.0265 Worst correlations, with absolute value greater than 0.9950: 10011 A(0-) <-> 10000 A(0+) 0.999890 20011 B(0-) <-> 20000 B(0+) 0.999939 30011 C(0-) <-> 30000 C(0+) 0.999455 610001 Fab <-> 20000 B(0+) 0.996277 610001 Fab <-> 20011 B(0-) 0.996370 Worst fitted lines (obs-calc/error): 142: 3.1 35: 2.9 19: 2.5 30: -2.4 37: -2.4 116: -2.3 14: 2.3 157: 2.2 90: 2.2 153: -2.2 151: -2.1 33: 2.1 149: -2.0 159: 1.9 164: -1.8 20: 1.7 163: -1.7 152: -1.7 28: -1.6 45: -1.4 95: -1.4 11: 1.4 146: -1.3 29: -1.3 42: 1.3 126: 1.2 63: -1.2 162: 1.2 158: 1.2 7: -1.2 9: -1.2 56: -1.1 107: 1.1 160: 1.0 25: 1.0 88: 1.0 132: 1.0 85: 0.9 40: 0.9 8: -0.9 38: -0.8 27: -0.8 138: 0.8 120: -0.8 21: 0.8 143: 0.8 111: -0.8 61: 0.8 64: -0.8 156: 0.7 142/ 13 7 6 0 12 8 5 1 8275.8112 0.0614 0.020 35: 27 2 25 1 26 3 24 0 105721.4165 0.1471 0.050 19: 26 1 26 1 25 0 25 0 94964.2688 0.1264 0.050 30: 30 2 29 1 29 1 28 0 112872.7354 -0.1215 0.050 37: 29 2 27 1 28 3 26 0 112882.0464 -0.1203 0.050 116: 8 3 6 1 7 4 3 0 11336.0745 -0.0461 0.020 14: 27 3 25 0 26 2 24 1 105635.7093 0.1130 0.050 157: 18 10 9 0 17 11 6 1 10531.9759 0.0449 0.020 90: 11 4 7 1 11 3 8 0 17013.6247 0.0448 0.020 153: 16 9 8 0 15 10 5 1 8127.6107 -0.0434 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM