Rotational, Centrifugal Distortion, Internal Rotation Calculation (V2.5e) Holger Hartwig 08-Nov-96 (hartwig@phc.uni-kiel.de) Please cite: H.Hartwig and H.Dreizler, Z.Naturforsch, 51a (1996) 923. Calculation date and time: Fri Nov 15 15:46:29 1996 Type help now for the list of parameters : trans 2 Epoxybutan Ir, Splittings, nur erlaubte Uebergaenge ground state nzyk 10 print 3 eval 0 dfreq 0 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 0 ntop 2 adjf 0 maxvm 0 aprint 9 xprint 4 ncycl 10 svderr 0 fitscl 0 reduct 0 rofit .0000000D+00 eps .1000000D-11 defer .1000000D-04 weigf .0000000D+00 convg .9999900D+00 lambda .1000000D-04 freq_l .6000000D+01 freq_h .4000000D+02 limit .1000000D+00 temp .2730000D+03 Using Watson A Reduction assumed sizeb 1 \ set (adj or 16) \ set (adj or 8) \ set (adj or 1) \ set (adj or 2) \ adj 1: adjust F according to rho, beta and gamma \ adj 2: adjust F12 according to rho, beta and gamma \ adj 8: adjust rho according to F0 = 1/(2 I_alpha) \ adj 16: adjust beta and gamma according delta + epsil new adj : 27 BJ 3.247660863 BK 8.989780345 B- .175343209 DJ .603000E-6 DJK -1.513000E-6 DK 34.096000E-6 dj .082000E-6 dk .971000E-6 \F12 -12.264312626 \F 172.242204546 172.242204405 V1n 25877.862017 25877.862017 \rho .070952308 .070952308 \beta .109136480 3.032456173 \gamma 1.009901622 -1.009901622 F0 159.725580499 159.725580377 epsil 1.057391091 -1.057391091 delta .401247979 2.740344672 dqu .1D+00 .1D+01 V1n_1 1.00 V1n_2 1.00 dqu .1D+00 .1D+01 F0_1 1.00 F0_2 1.00 dqu .1D+00 .1D+01 epsil_1 1.00 epsil_2 -1.00 dqu .1D+00 .1D+01 delta_1 1.00 delta_2 -1.00 S 0 0 S 1 0 S 1 1 S 1 -1 V 0 0 ndata 146 Data Points 146 Splittings 108 Effective Data Points 108.0 Mean Experimental Splitting: .000542 squared: .000961 \ Maximal K = J = 16 \ B= 1 adj= 27 \ (1) calculate torsional integrals \ (32)use torsional integrals in rigid rotor H_rr Sigma: .432351D-05 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 0 1 0 1 S 1 9.1650541 .0095 9.1650636 Err .1D+03 - 2: 1 1 0 1 0 1 S 2 -.0000495 -.0052 -.0000547 Err .1D-04 # -1 - 3: 1 1 0 1 0 1 S 3 -.0000998 -.0029 -.0001027 Err .1D-04 # -2 - 4: 1 1 0 1 0 1 S 4 -.0000981 -.0046 -.0001027 Err .1D-04 # -3 - 5: 1 1 1 0 0 0 S 1 15.3098980 -.0056 15.3098924 Err .1D+03 - 6: 1 1 1 0 0 0 S 2 -.0000512 -.0001 -.0000513 Err .1D-04 # -1 - 7: 1 1 1 0 0 0 S 3 -.0001015 .0024 -.0000991 Err .1D-04 # -2 - 8: 1 1 1 0 0 0 S 4 -.0001033 .0042 -.0000991 Err .1D-04 # -3 - 9: 2 1 1 2 0 2 S 1 9.5257789 .0136 9.5257925 Err .1D+03 - 10: 2 1 1 2 0 2 S 2 -.0000494 .0025 -.0000469 Err .1D-04 # -1 - 11: 2 1 1 2 0 2 S 3 -.0000992 -.0012 -.0001004 Err .1D-04 # -2 - 12: 2 1 1 2 0 2 S 4 -.0000986 -.0018 -.0001004 Err .1D-04 # -3 - 13: 3 1 2 3 0 3 S 1 10.0859152 .0253 10.0859405 Err .1D+03 - 14: 3 1 2 3 0 3 S 2 -.0000489 -.0009 -.0000498 Err .1D-04 # -1 - 15: 3 1 2 3 0 3 S 3 -.0000979 -.0009 -.0000988 Err .1D-04 # -2 - 16: 3 1 2 3 0 3 S 4 -.0000976 -.0012 -.0000988 Err .1D-04 # -3 - 17: 2 2 0 3 1 3 S 1 8.5511188 .0249 8.5511437 Err .1D+03 - 18: 2 2 0 3 1 3 S 2 -.0000877 -.0173 -.0001050 Err .1D-04 # -1 - 19: 2 2 0 3 1 3 S 3 -.0002927 -.0055 -.0002982 Err .1D-04 # -2 - 20: 2 2 0 3 1 3 S 4 -.0000620 -.0048 -.0000668 Err .1D-04 # -3 - 21: 3 0 3 2 1 2 S 1 10.9706285 -.0006 10.9706279 Err .1D+03 - 22: 3 0 3 2 1 2 S 2 .0000484 .0064 .0000548 Err .1D-04 # -1 - 23: 3 0 3 2 1 2 S 3 .0000965 .0114 .0001079 Err .1D-04 # -2 - 24: 3 0 3 2 1 2 S 4 .0000971 .0108 .0001079 Err .1D-04 # -3 - 25: 4 1 3 4 0 4 S 1 10.8677180 .0426 10.8677606 Err .1D+03 - 26: 4 1 3 4 0 4 S 2 -.0000478 -.0006 -.0000484 Err .1D-04 # -1 - 27: 4 1 3 4 0 4 S 3 -.0000957 -.0010 -.0000967 Err .1D-04 # -2 - 28: 4 1 3 4 0 4 S 4 -.0000955 -.0012 -.0000967 Err .1D-04 # -3 - 29: 5 1 4 5 0 5 S 1 11.8993478 .0643 11.8994122 Err .1D+03 - 30: 5 1 4 5 0 5 S 2 -.0000461 .0010 -.0000451 Err .1D-04 # -1 - 31: 5 1 4 5 0 5 S 3 -.0000923 .0006 -.0000917 Err .1D-04 # -2 - 32: 5 1 4 5 0 5 S 4 -.0000922 .0005 -.0000917 Err .1D-04 # -3 - 33: 5 1 4 4 2 3 S 1 8.0693041 .0509 8.0693550 Err .1D+03 - 34: 5 1 4 4 2 3 S 2 .0001513 .0001 .0001513 Err .1D-04 # -1 - 35: 5 1 4 4 2 3 S 3 .0002946 .0097 .0003043 Err .1D-04 # -2 - 36: 5 1 4 4 2 3 S 4 .0003104 -.0061 .0003043 Err .1D-04 # -3 - 37: 4 3 2 5 2 3 S 1 12.1724330 -.0117 12.1724213 Err .1D+03 - 38: 4 3 2 5 2 3 S 2 -.0009081 .0003 -.0009078 Err .1D-04 # -1 - 39: 4 3 2 5 2 3 S 3 -.0004876 -.0050 -.0004926 Err .1D-04 # -2 - 40: 4 3 2 5 2 3 S 4 -.0022178 .0013 -.0022165 Err .1D-04 # -3 - 41: 4 3 1 5 2 4 S 1 12.5290790 .0033 12.5290823 Err .1D+00 - 42: 4 3 1 5 2 4 S 2 .0004229 -.0090 .0004139 Err .1D-04 # -1 - 43: 4 3 1 5 2 4 S 3 -.0004827 -.0009 -.0004836 Err .1D-04 # -2 - 44: 4 3 1 5 2 4 S 4 .0012475 .0013 .0012488 Err .1D-04 # -3 - 45: 6 1 5 6 0 6 S 1 13.2126736 .0971 13.2127708 Err .1D+00 - 46: 6 1 5 6 0 6 S 2 -.0000436 -.0006 -.0000443 Err .1D-04 # -1 - 47: 6 1 5 6 0 6 S 3 -.0000873 .0004 -.0000869 Err .1D-04 # -2 - 48: 6 1 5 6 0 6 S 4 -.0000872 .0003 -.0000869 Err .1D-04 # -3 - 49: 7 1 7 6 2 4 S 1 12.6941261 -.1307 12.6939955 Err .1D+00 - 50: 7 1 7 6 2 4 S 2 .0001342 -.0011 .0001331 Err .1D-04 # -1 - 51: 7 1 7 6 2 4 S 3 .0002700 -.0033 .0002667 Err .1D-04 # -2 - 52: 7 1 7 6 2 4 S 4 .0002666 .0001 .0002667 Err .1D-04 # -3 - 53: 7 4 3 8 3 6 S 1 10.7939806 -.0081 10.7939725 Err .1D+00 - 54: 7 4 3 8 3 6 S 2 .0009506 .0014 .0009520 Err .1D-04 # -1 - 55: 7 4 3 8 3 6 S 3 -.0006621 .0056 -.0006565 Err .1D-04 # -2 - 56: 7 4 3 8 3 6 S 4 .0021376 .0045 .0021421 Err .1D-04 # -3 - 57: 7 4 4 8 3 5 S 1 10.7078329 -.0117 10.7078212 Err .1D+00 - 58: 7 4 4 8 3 5 S 2 -.0016138 -.0006 -.0016144 Err .1D-04 # -1 - 59: 7 4 4 8 3 5 S 3 -.0006643 .0018 -.0006625 Err .1D-04 # -2 - 60: 7 4 4 8 3 5 S 4 -.0034639 -.0016 -.0034655 Err .1D-04 # -3 - 61: 8 2 6 7 3 5 S 1 8.5939864 .0599 8.5940463 Err .1D+00 - 62: 8 2 6 7 3 5 S 2 .0002828 -.0001 .0002827 Err .1D-04 # -1 - 63: 8 2 6 7 3 5 S 3 .0004988 -.0006 .0004982 Err .1D-04 # -2 - 64: 8 2 6 7 3 5 S 4 .0006320 -.0001 .0006318 Err .1D-04 # -3 - 65: 9 2 8 8 3 5 S 1 12.6735659 -.0322 12.6735338 Err .1D+00 - 66: 9 2 8 8 3 5 S 2 .0002175 .0006 .0002180 Err .1D-04 # -1 - 67: 9 2 8 8 3 5 S 3 .0004654 .0019 .0004673 Err .1D-04 # -2 - 68: 9 2 8 8 3 5 S 4 .0004045 .0024 .0004070 Err .1D-04 # -3 - 69: 2 1 2 1 0 1 S 1 21.4547355 -.0088 21.4547267 Err .1D+00 - 70: 2 1 2 1 0 1 S 2 -.0000518 .0011 -.0000507 Err .1D-04 # -1 - 71: 2 1 2 1 0 1 S 3 -.0001032 .0014 -.0001018 Err .1D-04 # -2 - 72: 2 1 2 1 0 1 S 4 -.0001038 .0020 -.0001018 Err .1D-04 # -3 - 73: 2 2 0 2 1 1 S 1 26.4535879 -.0100 26.4535779 Err .1D+00 - 74: 2 2 0 2 1 1 S 2 -.0000909 .0012 -.0000897 Err .1D-04 # -1 - 75: 2 2 0 2 1 1 S 3 -.0002987 .0023 -.0002964 Err .1D-04 # -2 - 76: 2 2 0 2 1 1 S 4 -.0000688 .0007 -.0000681 Err .1D-04 # -3 - 77: 3 3 0 4 2 3 S 1 18.9803859 .0079 18.9803938 Err .1D+00 - 78: 3 3 0 4 2 3 S 2 .0008159 .0110 .0008269 Err .1D-04 # -1 - 79: 3 3 0 4 2 3 S 3 -.0004847 .0017 -.0004830 Err .1D-04 # -2 - 80: 4 2 2 4 1 3 S 1 25.3894373 -.0299 25.3894074 Err .1D+00 - 81: 4 2 2 4 1 3 S 2 -.0001451 .0058 -.0001393 Err .1D-04 # -1 - 82: 4 2 2 4 1 3 S 3 -.0002979 .0178 -.0002801 Err .1D-04 # -2 - 83: 4 2 2 4 1 3 S 4 -.0002824 .0023 -.0002801 Err .1D-04 # -3 - 84: 5 2 3 5 1 4 S 1 24.7396431 -.0325 24.7396106 Err .1D+00 - 85: 5 2 3 5 1 4 S 2 -.0001463 -.0006 -.0001469 Err .1D-04 # -1 - 86: 5 2 3 5 1 4 S 3 -.0002959 .0038 -.0002921 Err .1D-04 # -2 - 87: 5 2 3 5 1 4 S 4 -.0002893 -.0028 -.0002921 Err .1D-04 # -3 - 88: 5 0 5 4 1 4 S 1 24.9097065 .0235 24.9097300 Err .1D+00 - 89: 5 0 5 4 1 4 S 2 .0000460 .0003 .0000463 Err .1D-04 # -1 - 90: 5 0 5 4 1 4 S 3 .0000919 .0043 .0000962 Err .1D-04 # -2 - 91: 5 0 5 4 1 4 S 4 .0000921 .0041 .0000962 Err .1D-04 # -3 - 92: 6 2 4 6 1 5 S 1 24.0786859 -.0428 24.0786431 Err .1D+00 - 93: 6 2 4 6 1 5 S 2 -.0001451 .0040 -.0001411 Err .1D-04 # -1 - 94: 6 2 4 6 1 5 S 3 -.0002919 .0087 -.0002832 Err .1D-04 # -2 - 95: 6 2 4 6 1 5 S 4 -.0002886 .0054 -.0002832 Err .1D-04 # -3 - 96: 7 2 5 7 1 6 S 1 23.4657269 -.0386 23.4656883 Err .1D+00 - 97: 7 2 5 7 1 6 S 2 -.0001422 .0003 -.0001419 Err .1D-04 # -1 - 98: 7 2 5 7 1 6 S 3 -.0002853 .0007 -.0002846 Err .1D-04 # -2 - 99: 7 2 5 7 1 6 S 4 -.0002835 -.0011 -.0002846 Err .1D-04 # -3 - 100: 7 1 6 6 2 5 S 1 23.1723264 .0933 23.1724197 Err .1D+00 - 101: 7 1 6 6 2 5 S 2 .0001472 -.0033 .0001439 Err .1D-04 # -1 - 102: 7 1 6 6 2 5 S 3 .0002926 -.0008 .0002918 Err .1D-04 # -2 - 103: 7 1 6 6 2 5 S 4 .0002960 -.0042 .0002918 Err .1D-04 # -3 - 104: 8 2 6 8 1 7 S 1 22.9626870 -.0338 22.9626532 Err .1D+00 - 105: 8 2 6 8 1 7 S 2 -.0001376 .0014 -.0001362 Err .1D-04 # -1 - 106: 8 2 6 8 1 7 S 3 -.0002757 .0046 -.0002711 Err .1D-04 # -2 - 107: 8 2 6 8 1 7 S 4 -.0002746 .0035 -.0002711 Err .1D-04 # -3 - 108: 11 3 9 10 4 6 S 1 8.8690816 .0102 8.8690917 Err .1D+00 - 109: 11 3 9 10 4 6 S 2 .0000765 .0006 .0000771 Err .1D-04 # -1 - 110: 11 3 9 10 4 6 S 3 .0006566 .0009 .0006575 Err .1D-04 # -2 - 111: 11 3 9 10 4 6 S 4 -.0002785 -.0044 -.0002829 Err .1D-04 # -3 - 112: 10 5 6 11 4 7 S 1 9.1303122 -.0167 9.1302955 Err .1D+00 - 113: 10 5 6 11 4 7 S 2 -.0022601 .0004 -.0022597 Err .1D-04 # -1 - 114: 10 5 6 11 4 7 S 3 -.0008264 .0011 -.0008253 Err .1D-04 # -2 - 115: 10 5 6 11 4 7 S 4 -.0048057 -.0043 -.0048100 Err .1D-04 # -3 - 116: 10 5 5 11 4 8 S 1 9.1484932 -.0152 9.1484780 Err .1D+00 - 117: 10 5 5 11 4 8 S 2 .0014340 .0019 .0014359 Err .1D-04 # -1 - 118: 10 5 5 11 4 8 S 3 -.0008257 .0023 -.0008234 Err .1D-04 # -2 - 119: 11 3 8 10 4 7 S 1 9.4212314 .0416 9.4212730 Err .1D+00 - 120: 11 3 8 10 4 7 S 2 .0005871 .0003 .0005874 Err .1D-04 # -1 - 121: 11 3 8 10 4 7 S 3 .0006706 -.0002 .0006703 Err .1D-04 # -2 - 122: 11 3 8 10 4 7 S 4 .0016057 .0029 .0016086 Err .1D-04 # -3 - 123: 11 1 10 11 0 11 S 1 24.8657864 .3667 24.8661531 Err .1D+00 - 124: 11 1 10 11 0 11 S 2 -.0000221 -.0008 -.0000229 Err .1D-04 # -1 - 125: 11 1 10 11 0 11 S 3 -.0000444 -.0001 -.0000445 Err .1D-04 # -2 - 126: 11 1 10 11 0 11 S 4 -.0000441 -.0004 -.0000445 Err .1D-04 # -3 - 127: 14 4 10 13 5 9 S 1 10.8010570 .0361 10.8010931 Err .1D+00 - 128: 14 4 10 13 5 9 S 2 .0015521 -.0036 .0015485 Err .1D-04 # -1 - 129: 14 4 10 13 5 9 S 3 .0008273 .0006 .0008279 Err .1D-04 # -2 - 130: 14 4 10 13 5 9 S 4 .0037007 -.0018 .0036989 Err .1D-04 # -3 - 131: 14 4 11 13 5 8 S 1 10.6786871 .0241 10.6787112 Err .1D+00 - 132: 14 4 11 13 5 8 S 2 -.0007270 .0021 -.0007249 Err .1D-04 # -1 - 133: 14 4 11 13 5 8 S 3 .0008228 .0004 .0008232 Err .1D-04 # -2 - 134: 14 4 11 13 5 8 S 4 -.0020505 -.0020 -.0020525 Err .1D-04 # -3 - 135: 14 2 12 14 1 13 S 1 25.2466978 .1960 25.2468938 Err .1D+00 - 136: 14 2 12 14 1 13 S 2 -.0000746 .0021 -.0000725 Err .1D-04 # -1 - 137: 14 2 12 14 1 13 S 3 -.0001492 .0041 -.0001451 Err .1D-04 # -2 - 138: 14 2 12 14 1 13 S 4 -.0001491 .0040 -.0001451 Err .1D-04 # -3 - 139: 15 7 8 16 6 11 S 1 12.4828503 -.0280 12.4828223 Err .1D+00 - 140: 15 7 8 16 6 11 S 3 -.0010935 .0011 -.0010924 Err .1D-04 # -1 - 141: 15 7 9 16 6 10 S 1 12.4825286 -.0277 12.4825009 Err .1D+00 - 142: 15 7 9 16 6 10 S 3 -.0010935 .0010 -.0010925 Err .1D-04 # -1 - 143: 16 4 12 15 5 11 S 1 24.3348711 .0617 24.3349328 Err .1D+00 - 144: 16 4 12 15 5 11 S 2 .0008381 -.0044 .0008337 Err .1D-04 # -1 - 145: 16 4 12 15 5 11 S 3 .0008328 .0009 .0008337 Err .1D-04 # -2 - 146: 16 4 12 15 5 11 S 4 .0023161 -.0014 .0023147 Err .1D-04 # -3 - Maximum (obs-calc)/err in line 82 .0000178 indep.par: 4 stepw:1.0000 lambda: .400D-05 cond.no: .980D+05 ------------------------------------------------------- Iteration : 1 Sigma: .427714D-05 Sigma/OldSigma: .989274 conv: 1 Parameters Change V1n 25977.099227 { 99.237210} 25977.099227 { 99.237210} F0 160.327778042 { .602197543} 160.327777920 { .602197543} epsil 1.059651018 { .002259927} -1.059651018 { -.002259927} delta .397448624 { -.003799355} 2.744144027 { .003799355} delta_1(1) .397448624 -.003799355 .956% Max. Change indep.par: 4 stepw:1.0000 lambda: .160D-05 cond.no: .894D+05 ------------------------------------------------------- Iteration : 2 Sigma: .427137D-05 Sigma/OldSigma: .998651 conv: 1 Parameters Change V1n 25955.716360 { -21.382867} 25955.716360 { -21.382867} F0 160.207021333 { -.120756709} 160.207021211 { -.120756709} epsil 1.058056161 { -.001594857} -1.058056161 { .001594857} delta .398766580 { .001317956} 2.742826071 { -.001317956} delta_1(1) .398766580 .001317956 .331% Max. Change indep.par: 4 stepw:1.0000 lambda: .640D-06 cond.no: .111D+06 ------------------------------------------------------- Iteration : 3 Sigma: .427186D-05 Sigma/OldSigma:1.000116 conv:-1 delta_1(1) .396647004 -.002119576 .534% Max. Change indep.par: 4 stepw:1.0000 lambda: .640D-05 cond.no: .922D+05 ------------------------------------------------------- Iteration : 4 Sigma: .427152D-05 Sigma/OldSigma:1.000037 conv:-2 delta_1(1) .396999625 -.001766954 .445% Max. Change indep.par: 4 stepw:1.0000 lambda: .640D-04 cond.no: .345D+05 ------------------------------------------------------- Iteration : 5 Sigma: .427102D-05 Sigma/OldSigma: .999919 conv: 1 Parameters Change V1n 25966.364318 { 10.647959} 25966.364318 { 10.647959} F0 160.264569674 { .057548341} 160.264569552 { .057548341} epsil 1.058779993 { .000723832} -1.058779993 { -.000723832} delta .398100148 { -.000666432} 2.743492503 { .000666432} delta_1(1) .398100148 -.000666432 .167% Max. Change indep.par: 4 stepw:1.0000 lambda: .256D-04 cond.no: .534D+05 ------------------------------------------------------- Iteration : 6 Sigma: .427105D-05 Sigma/OldSigma:1.000007 conv:-1 delta_1(1) .398548247 .000448099 .112% Max. Change indep.par: 4 stepw:1.0000 lambda: .256D-03 cond.no: .110D+05 ------------------------------------------------------- Iteration : 7 Sigma: .427095D-05 Sigma/OldSigma: .999983 conv: 1 Parameters Change V1n 25964.913378 { -1.450940} 25964.913378 { -1.450940} F0 160.256129804 { -.008439870} 160.256129682 { -.008439870} epsil 1.058698635 { -.000081357} -1.058698635 { .000081357} delta .398187140 { .000086992} 2.743405511 { -.000086992} delta_1(1) .398187140 .000086992 .022% Max. Change indep.par: 4 stepw:1.0000 lambda: .102D-03 cond.no: .244D+05 ------------------------------------------------------- Iteration : 8 Sigma: .427096D-05 Sigma/OldSigma:1.000004 conv: 2 delta_1(1) .397827749 -.000359390 .090% Max. Change indep.par: 4 stepw:1.0000 lambda: .102D-02 cond.no: .303D+04 ------------------------------------------------------- Iteration : 9 Sigma: .427097D-05 Sigma/OldSigma:1.000005 conv: 3 epsil_1(1) 1.058889226 .000190591 .018% Max. Change indep.par: 4 stepw:1.0000 lambda: .102D-02 cond.no: .113D+06 Recalculation of the spectrum ########################################################## End at Cycle 9 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 0 1 0 1 S 1 9.1650544 .0092 9.1650636 Err .1D+03 - 2: 1 1 0 1 0 1 S 2 -.0000494 -.0053 -.0000547 Err .1D-04 # -1 - 3: 1 1 0 1 0 1 S 3 -.0000996 -.0031 -.0001027 Err .1D-04 # -2 - 4: 1 1 0 1 0 1 S 4 -.0000979 -.0048 -.0001027 Err .1D-04 # -3 - 5: 1 1 1 0 0 0 S 1 15.3098974 -.0050 15.3098924 Err .1D+03 - 6: 1 1 1 0 0 0 S 2 -.0000511 -.0002 -.0000513 Err .1D-04 # -1 - 7: 1 1 1 0 0 0 S 3 -.0001013 .0022 -.0000991 Err .1D-04 # -2 - 8: 1 1 1 0 0 0 S 4 -.0001031 .0040 -.0000991 Err .1D-04 # -3 - 9: 2 1 1 2 0 2 S 1 9.5257802 .0123 9.5257925 Err .1D+03 - 10: 2 1 1 2 0 2 S 2 -.0000493 .0024 -.0000469 Err .1D-04 # -1 - 11: 2 1 1 2 0 2 S 3 -.0000990 -.0014 -.0001004 Err .1D-04 # -2 - 12: 2 1 1 2 0 2 S 4 -.0000984 -.0020 -.0001004 Err .1D-04 # -3 - 13: 3 1 2 3 0 3 S 1 10.0859180 .0225 10.0859405 Err .1D+03 - 14: 3 1 2 3 0 3 S 2 -.0000488 -.0010 -.0000498 Err .1D-04 # -1 - 15: 3 1 2 3 0 3 S 3 -.0000977 -.0011 -.0000988 Err .1D-04 # -2 - 16: 3 1 2 3 0 3 S 4 -.0000974 -.0014 -.0000988 Err .1D-04 # -3 - 17: 2 2 0 3 1 3 S 1 8.5511212 .0225 8.5511437 Err .1D+03 - 18: 2 2 0 3 1 3 S 2 -.0000875 -.0175 -.0001050 Err .1D-04 # -1 - 19: 2 2 0 3 1 3 S 3 -.0002922 -.0060 -.0002982 Err .1D-04 # -2 - 20: 2 2 0 3 1 3 S 4 -.0000615 -.0053 -.0000668 Err .1D-04 # -3 - 21: 3 0 3 2 1 2 S 1 10.9706296 -.0017 10.9706279 Err .1D+03 - 22: 3 0 3 2 1 2 S 2 .0000483 .0065 .0000548 Err .1D-04 # -1 - 23: 3 0 3 2 1 2 S 3 .0000963 .0116 .0001079 Err .1D-04 # -2 - 24: 3 0 3 2 1 2 S 4 .0000969 .0110 .0001079 Err .1D-04 # -3 - 25: 4 1 3 4 0 4 S 1 10.8677229 .0377 10.8677606 Err .1D+03 - 26: 4 1 3 4 0 4 S 2 -.0000477 -.0007 -.0000484 Err .1D-04 # -1 - 27: 4 1 3 4 0 4 S 3 -.0000956 -.0011 -.0000967 Err .1D-04 # -2 - 28: 4 1 3 4 0 4 S 4 -.0000954 -.0013 -.0000967 Err .1D-04 # -3 - 29: 5 1 4 5 0 5 S 1 11.8993558 .0563 11.8994122 Err .1D+03 - 30: 5 1 4 5 0 5 S 2 -.0000461 .0009 -.0000451 Err .1D-04 # -1 - 31: 5 1 4 5 0 5 S 3 -.0000922 .0005 -.0000917 Err .1D-04 # -2 - 32: 5 1 4 5 0 5 S 4 -.0000921 .0003 -.0000917 Err .1D-04 # -3 - 33: 5 1 4 4 2 3 S 1 8.0693107 .0442 8.0693550 Err .1D+03 - 34: 5 1 4 4 2 3 S 2 .0001510 .0003 .0001513 Err .1D-04 # -1 - 35: 5 1 4 4 2 3 S 3 .0002941 .0102 .0003043 Err .1D-04 # -2 - 36: 5 1 4 4 2 3 S 4 .0003099 -.0056 .0003043 Err .1D-04 # -3 - 37: 4 3 2 5 2 3 S 1 12.1724309 -.0096 12.1724213 Err .1D+03 - 38: 4 3 2 5 2 3 S 2 -.0009078 .0000 -.0009078 Err .1D-04 # -1 - 39: 4 3 2 5 2 3 S 3 -.0004868 -.0058 -.0004926 Err .1D-04 # -2 - 40: 4 3 2 5 2 3 S 4 -.0022173 .0008 -.0022165 Err .1D-04 # -3 - 41: 4 3 1 5 2 4 S 1 12.5290788 .0035 12.5290823 Err .1D+00 - 42: 4 3 1 5 2 4 S 2 .0004234 -.0095 .0004139 Err .1D-04 # -1 - 43: 4 3 1 5 2 4 S 3 -.0004819 -.0017 -.0004836 Err .1D-04 # -2 - 44: 4 3 1 5 2 4 S 4 .0012486 .0002 .0012488 Err .1D-04 # -3 - 45: 6 1 5 6 0 6 S 1 13.2126856 .0852 13.2127708 Err .1D+00 - 46: 6 1 5 6 0 6 S 2 -.0000436 -.0007 -.0000443 Err .1D-04 # -1 - 47: 6 1 5 6 0 6 S 3 -.0000873 .0003 -.0000869 Err .1D-04 # -2 - 48: 6 1 5 6 0 6 S 4 -.0000872 .0002 -.0000869 Err .1D-04 # -3 - 49: 7 1 7 6 2 4 S 1 12.6941094 -.1139 12.6939955 Err .1D+00 - 50: 7 1 7 6 2 4 S 2 .0001340 -.0009 .0001331 Err .1D-04 # -1 - 51: 7 1 7 6 2 4 S 3 .0002698 -.0030 .0002667 Err .1D-04 # -2 - 52: 7 1 7 6 2 4 S 4 .0002664 .0004 .0002667 Err .1D-04 # -3 - 53: 7 4 3 8 3 6 S 1 10.7939792 -.0067 10.7939725 Err .1D+00 - 54: 7 4 3 8 3 6 S 2 .0009515 .0005 .0009520 Err .1D-04 # -1 - 55: 7 4 3 8 3 6 S 3 -.0006611 .0046 -.0006565 Err .1D-04 # -2 - 56: 7 4 3 8 3 6 S 4 .0021394 .0027 .0021421 Err .1D-04 # -3 - 57: 7 4 4 8 3 5 S 1 10.7078308 -.0096 10.7078212 Err .1D+00 - 58: 7 4 4 8 3 5 S 2 -.0016137 -.0007 -.0016144 Err .1D-04 # -1 - 59: 7 4 4 8 3 5 S 3 -.0006633 .0008 -.0006625 Err .1D-04 # -2 - 60: 7 4 4 8 3 5 S 4 -.0034638 -.0017 -.0034655 Err .1D-04 # -3 - 61: 8 2 6 7 3 5 S 1 8.5939945 .0518 8.5940463 Err .1D+00 - 62: 8 2 6 7 3 5 S 2 .0002824 .0003 .0002827 Err .1D-04 # -1 - 63: 8 2 6 7 3 5 S 3 .0004980 .0002 .0004982 Err .1D-04 # -2 - 64: 8 2 6 7 3 5 S 4 .0006313 .0006 .0006318 Err .1D-04 # -3 - 65: 9 2 8 8 3 5 S 1 12.6735620 -.0282 12.6735338 Err .1D+00 - 66: 9 2 8 8 3 5 S 2 .0002172 .0009 .0002180 Err .1D-04 # -1 - 67: 9 2 8 8 3 5 S 3 .0004647 .0026 .0004673 Err .1D-04 # -2 - 68: 9 2 8 8 3 5 S 4 .0004039 .0031 .0004070 Err .1D-04 # -3 - 69: 2 1 2 1 0 1 S 1 21.4547340 -.0073 21.4547267 Err .1D+00 - 70: 2 1 2 1 0 1 S 2 -.0000516 .0009 -.0000507 Err .1D-04 # -1 - 71: 2 1 2 1 0 1 S 3 -.0001030 .0012 -.0001018 Err .1D-04 # -2 - 72: 2 1 2 1 0 1 S 4 -.0001036 .0018 -.0001018 Err .1D-04 # -3 - 73: 2 2 0 2 1 1 S 1 26.4535862 -.0083 26.4535779 Err .1D+00 - 74: 2 2 0 2 1 1 S 2 -.0000906 .0009 -.0000897 Err .1D-04 # -1 - 75: 2 2 0 2 1 1 S 3 -.0002981 .0017 -.0002964 Err .1D-04 # -2 - 76: 2 2 0 2 1 1 S 4 -.0000682 .0001 -.0000681 Err .1D-04 # -3 - 77: 3 3 0 4 2 3 S 1 18.9803855 .0083 18.9803938 Err .1D+00 - 78: 3 3 0 4 2 3 S 2 .0008164 .0105 .0008269 Err .1D-04 # -1 - 79: 3 3 0 4 2 3 S 3 -.0004839 .0009 -.0004830 Err .1D-04 # -2 - 80: 4 2 2 4 1 3 S 1 25.3894333 -.0259 25.3894074 Err .1D+00 - 81: 4 2 2 4 1 3 S 2 -.0001448 .0055 -.0001393 Err .1D-04 # -1 - 82: 4 2 2 4 1 3 S 3 -.0002973 .0172 -.0002801 Err .1D-04 # -2 - 83: 4 2 2 4 1 3 S 4 -.0002818 .0017 -.0002801 Err .1D-04 # -3 - 84: 5 2 3 5 1 4 S 1 24.7396381 -.0275 24.7396106 Err .1D+00 - 85: 5 2 3 5 1 4 S 2 -.0001460 -.0009 -.0001469 Err .1D-04 # -1 - 86: 5 2 3 5 1 4 S 3 -.0002953 .0032 -.0002921 Err .1D-04 # -2 - 87: 5 2 3 5 1 4 S 4 -.0002887 -.0034 -.0002921 Err .1D-04 # -3 - 88: 5 0 5 4 1 4 S 1 24.9097093 .0207 24.9097300 Err .1D+00 - 89: 5 0 5 4 1 4 S 2 .0000460 .0003 .0000463 Err .1D-04 # -1 - 90: 5 0 5 4 1 4 S 3 .0000918 .0044 .0000962 Err .1D-04 # -2 - 91: 5 0 5 4 1 4 S 4 .0000920 .0042 .0000962 Err .1D-04 # -3 - 92: 6 2 4 6 1 5 S 1 24.0786801 -.0370 24.0786431 Err .1D+00 - 93: 6 2 4 6 1 5 S 2 -.0001448 .0037 -.0001411 Err .1D-04 # -1 - 94: 6 2 4 6 1 5 S 3 -.0002913 .0081 -.0002832 Err .1D-04 # -2 - 95: 6 2 4 6 1 5 S 4 -.0002880 .0048 -.0002832 Err .1D-04 # -3 - 96: 7 2 5 7 1 6 S 1 23.4657210 -.0327 23.4656883 Err .1D+00 - 97: 7 2 5 7 1 6 S 2 -.0001419 .0000 -.0001419 Err .1D-04 # -1 - 98: 7 2 5 7 1 6 S 3 -.0002848 .0002 -.0002846 Err .1D-04 # -2 - 99: 7 2 5 7 1 6 S 4 -.0002830 -.0016 -.0002846 Err .1D-04 # -3 - 100: 7 1 6 6 2 5 S 1 23.1723379 .0818 23.1724197 Err .1D+00 - 101: 7 1 6 6 2 5 S 2 .0001469 -.0030 .0001439 Err .1D-04 # -1 - 102: 7 1 6 6 2 5 S 3 .0002921 -.0003 .0002918 Err .1D-04 # -2 - 103: 7 1 6 6 2 5 S 4 .0002955 -.0037 .0002918 Err .1D-04 # -3 - 104: 8 2 6 8 1 7 S 1 22.9626820 -.0288 22.9626532 Err .1D+00 - 105: 8 2 6 8 1 7 S 2 -.0001373 .0011 -.0001362 Err .1D-04 # -1 - 106: 8 2 6 8 1 7 S 3 -.0002752 .0041 -.0002711 Err .1D-04 # -2 - 107: 8 2 6 8 1 7 S 4 -.0002741 .0030 -.0002711 Err .1D-04 # -3 - 108: 11 3 9 10 4 6 S 1 8.8690833 .0084 8.8690917 Err .1D+00 - 109: 11 3 9 10 4 6 S 2 .0000759 .0012 .0000771 Err .1D-04 # -1 - 110: 11 3 9 10 4 6 S 3 .0006558 .0017 .0006575 Err .1D-04 # -2 - 111: 11 3 9 10 4 6 S 4 -.0002800 -.0030 -.0002829 Err .1D-04 # -3 - 112: 10 5 6 11 4 7 S 1 9.1303097 -.0142 9.1302955 Err .1D+00 - 113: 10 5 6 11 4 7 S 2 -.0022605 .0008 -.0022597 Err .1D-04 # -1 - 114: 10 5 6 11 4 7 S 3 -.0008253 .0000 -.0008253 Err .1D-04 # -2 - 115: 10 5 6 11 4 7 S 4 -.0048067 -.0033 -.0048100 Err .1D-04 # -3 - 116: 10 5 5 11 4 8 S 1 9.1484910 -.0130 9.1484780 Err .1D+00 - 117: 10 5 5 11 4 8 S 2 .0014355 .0004 .0014359 Err .1D-04 # -1 - 118: 10 5 5 11 4 8 S 3 -.0008246 .0012 -.0008234 Err .1D-04 # -2 - 119: 11 3 8 10 4 7 S 1 9.4212373 .0357 9.4212730 Err .1D+00 - 120: 11 3 8 10 4 7 S 2 .0005868 .0006 .0005874 Err .1D-04 # -1 - 121: 11 3 8 10 4 7 S 3 .0006696 .0007 .0006703 Err .1D-04 # -2 - 122: 11 3 8 10 4 7 S 4 .0016054 .0032 .0016086 Err .1D-04 # -3 - 123: 11 1 10 11 0 11 S 1 24.8658333 .3198 24.8661531 Err .1D+00 - 124: 11 1 10 11 0 11 S 2 -.0000222 -.0007 -.0000229 Err .1D-04 # -1 - 125: 11 1 10 11 0 11 S 3 -.0000446 .0001 -.0000445 Err .1D-04 # -2 - 126: 11 1 10 11 0 11 S 4 -.0000444 -.0001 -.0000445 Err .1D-04 # -3 - 127: 14 4 10 13 5 9 S 1 10.8010619 .0312 10.8010931 Err .1D+00 - 128: 14 4 10 13 5 9 S 2 .0015525 -.0040 .0015485 Err .1D-04 # -1 - 129: 14 4 10 13 5 9 S 3 .0008263 .0016 .0008279 Err .1D-04 # -2 - 130: 14 4 10 13 5 9 S 4 .0037017 -.0028 .0036989 Err .1D-04 # -3 - 131: 14 4 11 13 5 8 S 1 10.6786908 .0204 10.6787112 Err .1D+00 - 132: 14 4 11 13 5 8 S 2 -.0007284 .0035 -.0007249 Err .1D-04 # -1 - 133: 14 4 11 13 5 8 S 3 .0008219 .0013 .0008232 Err .1D-04 # -2 - 134: 14 4 11 13 5 8 S 4 -.0020535 .0010 -.0020525 Err .1D-04 # -3 - 135: 14 2 12 14 1 13 S 1 25.2467237 .1701 25.2468938 Err .1D+00 - 136: 14 2 12 14 1 13 S 2 -.0000745 .0020 -.0000725 Err .1D-04 # -1 - 137: 14 2 12 14 1 13 S 3 -.0001491 .0040 -.0001451 Err .1D-04 # -2 - 138: 14 2 12 14 1 13 S 4 -.0001490 .0039 -.0001451 Err .1D-04 # -3 - 139: 15 7 8 16 6 11 S 1 12.4828474 -.0251 12.4828223 Err .1D+00 - 140: 15 7 8 16 6 11 S 3 -.0010926 .0002 -.0010924 Err .1D-04 # -1 - 141: 15 7 9 16 6 10 S 1 12.4825258 -.0249 12.4825009 Err .1D+00 - 142: 15 7 9 16 6 10 S 3 -.0010926 .0001 -.0010925 Err .1D-04 # -1 - 143: 16 4 12 15 5 11 S 1 24.3348794 .0534 24.3349328 Err .1D+00 - 144: 16 4 12 15 5 11 S 2 .0008382 -.0045 .0008337 Err .1D-04 # -1 - 145: 16 4 12 15 5 11 S 3 .0008319 .0018 .0008337 Err .1D-04 # -2 - 146: 16 4 12 15 5 11 S 4 .0023168 -.0021 .0023147 Err .1D-04 # -3 - Maximum (obs-calc)/err in line 18 .0000175 RMS deviations (MHz), B and V sorted B V n splittings MHz 1 1 108 .004197 .004353 B V n abs. freq. MHz 1 1 38 .078897 .087202 Parameters and Errors \F12 -12.290023394 { derived} \F 172.793673679 { derived} 172.793673537 { derived} V1n 25964.913378 { 158.504703} 25964.913378 { 158.504703} \rho .070801696 { derived} .070801696 { derived} \beta .108202167 { derived} 3.033390486 { derived} \gamma 1.011278453 { derived} -1.011278453 { derived} F0 160.256129804 { .872720675} 160.256129682 { .872720675} epsil 1.058698635 { .020196821} -1.058698635 { .020196821} delta .398187140 { .010017346} 2.743405511 { .010017346} Standard Deviation .004271 MHz ------------------------------------- B = 1 Rotational Constants and approx. Errors (in GHz) B_z 12.237441208 .000000000 B_x 3.423004072 .000000000 B_y 3.072317654 .000000000 Ray's kappa -.92347 F0(calc) 160.256129804 .872720675 I_alpha 3.153570916 .017173674 <(i,x) <(i,y) <(i,z) 79.0473 70.2445 22.8144 d<(i,x) d<(i,y) d<(i,z) .6640 .7193 .5740 F0(calc) 160.256129682 .872720675 I_alpha 3.153570918 .017173674 <(i,x) <(i,y) <(i,z) 79.0473 109.7555 157.1856 d<(i,x) d<(i,y) d<(i,z) .6609 .7279 .5740 V1n_1 10.360814 kj +/- .063248 kj 2.474577 kcal +/- .015106 kcal 866.096162 cm +/- 5.2871 cm s= 66.784630 V1n_2 10.360814 kj +/- .063248 kj 2.474577 kcal +/- .015106 kcal 866.096162 cm +/- 5.2871 cm s= 66.784630 F(calc) 172.793673679 F(calc) 172.793673537 Errors of fitted linear combinations 158.504703047 .872720675 .020196821 .010017346 Correlation Matrix of fitted linear combinations V1n_1 1.000 F0_1 .999 1.000 epsil_ .600 .599 1.000 delta_ -.989 -.983 -.584 1.000 strongest correlation between 2 and 1 ( .9993) Freedom Cofreedom Matrix of linear comb. V1n_1 .007 F0_1 .042 .009 epsil_ .857 .859 .735 delta_ .165 .205 .864 .034 minimum cofreedom between 2 and 1 ( .0421) Eigenvalues and Eigenvector Matrix of SVD-FIT .280633D-04 .771 .618 .004 -.155 .303252D-01 -.264 .532 .006 .804 .787637D+00 .171 -.178 .955 .167 .318201D+01 .554 -.551 -.298 .549