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 14:59:57 1996 Type help now for the list of parameters : Dimethyldisulfid 32-S 34-S Ir Represenatation SPLITTING Fit Rot con of AA transitions Fit of angles and F0 nzyk 10 print 4 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 10 xprint 4 ncycl 0 svderr 0 fitscl 0 reduct 0 rofit .0000000D+00 eps .1000000D-11 defer .1000000D-04 weigf .0000000D+00 convg .9990000D+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 2.664846170 BK 5.401609462 B- .120380906 \F12 -.368901212 \F 162.827974544 163.326090268 V1n 16028.000000 16028.000000 \rho .030574539 .030819938 \beta 2.644885249 .485072307 \gamma .519250195 .569199625 F0 158.502582961 158.954992203 epsil .559066088 .610982775 delta 2.127248773 1.003602694 fit .1D+00 .1D+01 BJ 1.00 fit .1D+00 .1D+01 BK 1.00 fit .1D+00 .1D+01 B- 1.00 fit .1D+00 .1D+01 DJ 1.00 fit .1D+00 .1D+01 DJK 1.00 fit .1D+00 .1D+01 DK 1.00 fit .1D+00 .1D+01 dj 1.00 fit .1D+00 .1D+01 dk 1.00 dqu .1D+00 .1D+01 V1n_1 1.00 V1n_2 1.00 dqu .1D+00 .1D+01 F0_1 1.00 dqu .1D+00 .1D+01 F0_2 1.00 dqu .1D+00 .1D+01 delta_1 1.00 dqu .1D+00 .1D+01 delta_2 1.00 dqu .1D+00 .1D+01 epsil_1 1.00 dqu .1D+00 .1D+01 epsil_2 1.00 S 0 0 S 1 0 S 0 1 S 1 1 S 1 -1 V 0 0 ndata 85 Data Points 84 Splittings 67 Effective Data Points 84.0 Mean Experimental Splitting: .000634 squared: .001205 \ Maximal K = J = 8 \ B= 1 adj= 27 \ (1) calculate torsional integrals \ (32)use torsional integrals in rigid rotor H_rr Sigma: .269657D-03 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 S 1 10.6111021 -.0671 10.6110350 Err .1D-04 - 2: 1 K -1 0 K 0 S 2 -.0001417 .0067 -.0001350 Err .1D-04 # -1 - 3: 1 K 1 0 K 0 S 3 -.0001503 .0093 -.0001410 Err .1D-04 # -2 - 4: 1 1 1 0 0 0 S 4 -.0002467 .0167 -.0002300 Err .1D-04 # -3 - 5: 1 K -1 0 K 0 S 5 -.0003375 .0255 -.0003120 Err .1D-04 # -4 - 6: 2 1 2 1 0 1 S 1 15.7000892 -.0632 15.7000260 Err .1D-04 - 7: 2 K -1 1 K 0 S 2 -.0001428 .0088 -.0001340 Err .1D-04 # -1 - 8: 2 K 1 1 K 0 S 3 -.0001531 .0081 -.0001450 Err .1D-04 # -2 - 9: 2 1 2 1 0 1 S 4 -.0002800 .0140 -.0002660 Err .1D-04 # -3 - 10: 2 K -1 1 K 0 S 5 -.0003120 .0200 -.0002920 Err .1D-04 # -4 - 11: 2 2 0 2 1 1 S 1 15.8521423 -.6513 15.8514910 Err .1D-04 - 12: 2 K 2 2 K 1 S 2 .0018031 -.1621 .0016410 Err .1D-04 # -1 - 13: 2 K -2 2 K -1 S 3 .0019045 -.2045 .0017000 Err .1D-04 # -2 - 14: 2 2 0 2 1 1 S 4 -.0005435 .0275 -.0005160 Err .1D-04 # -3 - 15: 2 K 2 2 K 1 S 5 .0055547 -.4517 .0051030 Err .1D-04 # -4 - 16: 2 2 1 2 1 2 S 1 16.5663444 -.4884 16.5658560 Err .1D-04 - 17: 2 K -2 2 K -1 S 2 -.0023764 .1894 -.0021870 Err .1D-04 # -1 - 18: 2 K 2 2 K 1 S 3 -.0025121 .2411 -.0022710 Err .1D-04 # -2 - 19: 2 2 1 2 1 2 S 4 -.0006384 .0384 -.0006000 Err .1D-04 # -3 - 20: 2 K -2 2 K -1 S 5 -.0067348 .5168 -.0062180 Err .1D-04 # -4 - 21: 3 2 1 3 1 2 S 1 15.5282510 -.6120 15.5276390 Err .1D-04 - 22: 3 K 2 3 K 1 S 2 .0002681 -.0371 .0002310 Err .1D-04 # -1 - 23: 3 K -2 3 K -1 S 3 .0002796 -.0486 .0002310 Err .1D-04 # -2 - 24: 3 2 1 3 1 2 S 4 -.0005087 .0287 -.0004800 Err .1D-04 # -3 - 25: 3 K 2 3 K 1 S 5 .0015279 -.1859 .0013420 Err .1D-04 # -4 - 26: 3 2 2 3 1 3 S 1 16.9324135 -.3465 16.9320670 Err .1D-04 - 27: 3 K -2 3 K -1 S 2 -.0008460 .0670 -.0007790 Err .1D-04 # -1 - 28: 3 K 2 3 K 1 S 3 -.0008907 .0857 -.0008050 Err .1D-04 # -2 - 29: 3 2 2 3 1 3 S 4 -.0006819 .0399 -.0006420 Err .1D-04 # -3 - 30: 3 K -2 3 K -1 S 5 -.0027153 .2523 -.0024630 Err .1D-04 # -4 - 31: 4 1 3 4 0 4 S 1 6.7038355 .1445 6.7039800 Err .1D-04 - 32: 4 K 1 4 K 0 S 2 -.0001845 .0045 -.0001800 Err .1D-04 # -1 - 33: 4 K -1 4 K 0 S 3 -.0001725 .0115 -.0001610 Err .1D-04 # -2 - 34: 4 1 3 4 0 4 S 4 -.0003544 .0174 -.0003370 Err .1D-04 # -3 - 35: 4 K 1 4 K 0 S 5 -.0003597 .0227 -.0003370 Err .1D-04 # -4 - 36: 4 2 2 4 1 3 S 1 15.1370027 -.5177 15.1364850 Err .1D-04 - 37: 4 K 2 4 K 1 S 2 -.0000484 -.0046 -.0000530 Err .1D-04 # -1 - 38: 4 K -2 4 K -1 S 3 -.0000647 -.0043 -.0000690 Err .1D-04 # -2 - 39: 4 2 2 4 1 3 S 4 -.0004671 .0261 -.0004410 Err .1D-04 # -3 - 40: 4 K 2 4 K 1 S 5 .0002378 -.0488 .0001890 Err .1D-04 # -4 - 41: 5 1 5 4 2 2 S 1 8.4700212 -.0382 8.4699830 Err .1D-04 - 42: 5 K -1 4 K 2 S 2 .0000935 -.0005 .0000930 Err .1D-04 # -1 - 43: 5 K 1 4 K -2 S 3 .0000728 .0032 .0000760 Err .1D-04 # -2 - 44: 5 1 5 4 2 2 S 4 8.4705497 -.528# 8.4705115 --- # -3 - 45: 5 K -1 4 K 2 S 5 -.0001928 .0488 -.0001440 Err .1D-04 # -4 - 46: 5 1 4 5 0 5 S 1 7.4269504 .1236 7.4270740 Err .1D-04 - 47: 5 K 1 5 K 0 S 2 -.0002397 .0127 -.0002270 Err .1D-04 # -1 - 48: 5 K -1 5 K 0 S 3 -.0002171 .0111 -.0002060 Err .1D-04 # -2 - 49: 5 1 4 5 0 5 S 4 -.0004501 .0191 -.0004310 Err .1D-04 # -3 - 50: 5 K 1 5 K 0 S 5 -.0004634 .0324 -.0004310 Err .1D-04 # -4 - 51: 5 2 3 5 1 4 S 1 14.7124625 -.3595 14.7121030 Err .1D-04 - 52: 5 K 2 5 K 1 S 2 -.0001253 .0033 -.0001220 Err .1D-04 # -1 - 53: 5 K -2 5 K -1 S 3 -.0001516 .0046 -.0001470 Err .1D-04 # -2 - 54: 5 2 3 5 1 4 S 4 -.0004276 .0226 -.0004050 Err .1D-04 # -3 - 55: 5 K 2 5 K 1 S 5 -.0001263 -.0087 -.0001350 Err .1D-04 # -4 - 56: 6 1 5 6 0 6 S 1 8.3521750 -.0720 8.3521030 Err .1D-04 - 57: 6 K 1 6 K 0 S 2 -.0003117 .0157 -.0002960 Err .1D-04 # -1 - 58: 6 K -1 6 K 0 S 3 -.0002751 .0181 -.0002570 Err .1D-04 # -2 - 59: 6 1 5 6 0 6 S 4 -.0005765 .0225 -.0005540 Err .1D-04 # -3 - 60: 6 K 1 6 K 0 S 5 -.0005970 .0430 -.0005540 Err .1D-04 # -4 - 61: 6 2 4 6 1 5 S 1 14.2952298 -.1598 14.2950700 Err .1D-04 - 62: 6 K 2 6 K 1 S 2 -.0001469 .0059 -.0001410 Err .1D-04 # -1 - 63: 6 K -2 6 K -1 S 3 -.0001771 .0081 -.0001690 Err .1D-04 # -2 - 64: 6 2 4 6 1 5 S 4 -.0003981 .0211 -.0003770 Err .1D-04 # -3 - 65: 6 K 2 6 K 1 S 5 -.0002499 .0079 -.0002420 Err .1D-04 # -4 - 66: 7 1 6 7 0 7 S 1 9.5021252 -.5622 9.5015630 Err .1D-04 - 67: 7 K 1 7 K 0 S 2 -.0004021 .0211 -.0003810 Err .1D-04 # -1 - 68: 7 K -1 7 K 0 S 3 -.0003476 .0216 -.0003260 Err .1D-04 # -2 - 69: 7 1 6 7 0 7 S 4 -.0007354 .0334 -.0007020 Err .1D-04 # -3 - 70: 7 K 1 7 K 0 S 5 -.0007638 .0508 -.0007130 Err .1D-04 # -4 - 71: 7 2 5 7 1 6 S 1 13.9299269 .0231 13.9299500 Err .1D-04 - 72: 7 K 2 7 K 1 S 2 -.0001588 .0068 -.0001520 Err .1D-04 # -1 - 73: 7 K -2 7 K -1 S 3 -.0001888 .0108 -.0001780 Err .1D-04 # -2 - 74: 7 2 5 7 1 6 S 4 -.0003867 .0207 -.0003660 Err .1D-04 # -3 - 75: 7 K 2 7 K 1 S 5 -.0003086 .0146 -.0002940 Err .1D-04 # -4 - 76: 8 1 7 8 0 8 S 1 10.8940343 -1.4913 10.8925430 Err .1D-04 - 77: 8 K 1 8 K 0 S 2 -.0005106 .0276 -.0004830 Err .1D-04 # -1 - 78: 8 K -1 8 K 0 S 3 -.0004344 .0274 -.0004070 Err .1D-04 # -2 - 79: 8 1 7 8 0 8 S 4 -.0009254 .0454 -.0008800 Err .1D-04 # -3 - 80: 8 K 1 8 K 0 S 5 -.0009645 .0615 -.0009030 Err .1D-04 # -4 - 81: 8 2 6 8 1 7 S 1 13.6619102 .0798 13.6619900 Err .1D-04 - 82: 8 K 2 8 K 1 S 2 -.0001775 .0095 -.0001680 Err .1D-04 # -1 - 83: 8 K -2 8 K -1 S 3 -.0002033 .0123 -.0001910 Err .1D-04 # -2 - 84: 8 2 6 8 1 7 S 4 -.0004010 .0220 -.0003790 Err .1D-04 # -3 - 85: 8 K 2 8 K 1 S 5 -.0003606 .0206 -.0003400 Err .1D-04 # -4 - Maximum (obs-calc)/err in line 76 .0014913 indep.par: 15 stepw:1.0000 lambda: .400D-05 cond.no: .675D+05 ------------------------------------------------------- Iteration : 1 Sigma: .507550D-05 Sigma/OldSigma: .018822 conv: 1 Parameters Change BJ 2.664886561 { .000040391} BK 5.401524670 { -.000084792} B- .120444910 { .000064004} DJ 1.703949E-6 { 1.703949E-6} DJK -5.672163E-6 {-5.672163E-6} DK 26.359075E-6 {26.359075E-6} dj .460677E-6 { .460677E-6} dk 15.396712E-6 {15.396712E-6} \F12 -.358099783 { derived} \F 162.689098964 { derived} 162.914514593 { derived} V1n 16150.791248 { 122.791248} 16150.791248 { 122.791248} \rho .030575102 { derived} .030849318 { derived} \beta 2.644227217 { derived} .486322628 { derived} \gamma .520512603 { derived} .571032630 { derived} F0 158.367563401 { -.135019560} 158.550779810 { -.404212393} epsil .560404562 { .001338474} .612901703 { .001918928} delta 2.126512132 { -.000736641} 1.005032364 { .001429670} DJ (1) 1.703949E-6 1.703949E-6 100.000% Max. Change indep.par: 15 stepw:1.0000 lambda: .160D-05 cond.no: .716D+05 ------------------------------------------------------- Iteration : 2 Sigma: .283016D-05 Sigma/OldSigma: .557612 conv: 1 Parameters Change BJ 2.664886922 { .000000361} BK 5.401523767 { -.000000903} B- .120445125 { .000000215} DJ 1.709243E-6 { .005294E-6} DJK -5.693283E-6 { -.021120E-6} DK 26.223534E-6 { -.135541E-6} dj .461090E-6 { .000413E-6} dk 15.489014E-6 { .092302E-6} \F12 -.368037264 { derived} \F 162.935272386 { derived} 163.132162881 { derived} V1n 16184.886632 { 34.095384} 16184.886632 { 34.095384} \rho .030560010 { derived} .030844147 { derived} \beta 2.645045004 { derived} .485392540 { derived} \gamma .519392334 { derived} .570097249 { derived} F0 158.609043574 { .241480173} 158.762968676 { .212188866} epsil .559235530 { -.001169032} .611933833 { -.000967871} delta 2.127428118 { .000915986} 1.003976376 { -.001055987} dk (1) 15.489014E-6 .092302E-6 .596% Max. Change indep.par: 15 stepw:1.0000 lambda: .640D-06 cond.no: .698D+05 ------------------------------------------------------- Iteration : 3 Sigma: .282790D-05 Sigma/OldSigma: .999203 conv: 1 Parameters Change BJ 2.664886934 { .000000012} BK 5.401523772 { .000000004} B- .120445119 { -.000000006} DJ 1.709257E-6 { .000014E-6} DJK -5.693301E-6 { -.000019E-6} DK 26.223182E-6 { -.000352E-6} dj .461091E-6 { .000001E-6} dk 15.489187E-6 { .000173E-6} \F12 -.369084729 { derived} \F 162.984985390 { derived} 163.182469193 { derived} V1n 16190.079237 { 5.192605} 16190.079237 { 5.192605} \rho .030554337 { derived} .030837865 { derived} \beta 2.645142251 { derived} .485306832 { derived} \gamma .519229443 { derived} .569975458 { derived} F0 158.658202993 { .049159419} 158.812780181 { .049811505} epsil .559065520 { -.000170010} .611807788 { -.000126044} delta 2.127538229 { .000110112} 1.003877585 { -.000098792} V1n_1 (1) 16190.079237 5.192605 .032% Max. Change indep.par: 15 stepw:1.0000 lambda: .256D-06 cond.no: .735D+05 ------------------------------------------------------- Iteration : 4 Sigma: .282783D-05 Sigma/OldSigma: .999975 conv: 2 Parameters Change BJ 2.664886929 { -.000000005} BK 5.401523769 { -.000000002} B- .120445122 { .000000002} DJ 1.709257E-6 { .000000E-6} DJK -5.693315E-6 { -.000013E-6} DK 26.223186E-6 { .000005E-6} dj .461091E-6 { .000000E-6} dk 15.489215E-6 { .000028E-6} \F12 -.368631136 { derived} \F 162.965225348 { derived} 163.162130705 { derived} V1n 16187.918959 { -2.160278} 16187.918959 { -2.160278} \rho .030556356 { derived} .030840410 { derived} \beta 2.645097499 { derived} .485341337 { derived} \gamma .519298981 { derived} .570024457 { derived} F0 158.638697996 { -.019504997} 158.792640984 { -.020139197} epsil .559138098 { .000072579} .611858499 { .000050711} delta 2.127487752 { -.000050477} 1.003917358 { .000039773} V1n_1 (1) 16187.918959 -2.160278 .013% Max. Change indep.par: 15 stepw:1.0000 lambda: .102D-06 cond.no: .705D+05 ------------------------------------------------------- Iteration : 5 Sigma: .282784D-05 Sigma/OldSigma:1.000003 conv: 3 V1n_1 (1) 16190.429850 2.510891 .016% Max. Change indep.par: 15 stepw:1.0000 lambda: .102D-06 cond.no: .706D+05 Recalculation of the spectrum ########################################################## End at Cycle 5 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 S 1 10.6110355 -.0005 10.6110350 Err .1D-04 - 2: 1 K -1 0 K 0 S 2 -.0001333 -.0017 -.0001350 Err .1D-04 # -1 - 3: 1 K 1 0 K 0 S 3 -.0001397 -.0013 -.0001410 Err .1D-04 # -2 - 4: 1 1 1 0 0 0 S 4 -.0002326 .0026 -.0002300 Err .1D-04 # -3 - 5: 1 K -1 0 K 0 S 5 -.0003135 .0015 -.0003120 Err .1D-04 # -4 - 6: 2 1 2 1 0 1 S 1 15.7000257 .0003 15.7000260 Err .1D-04 - 7: 2 K -1 1 K 0 S 2 -.0001351 .0011 -.0001340 Err .1D-04 # -1 - 8: 2 K 1 1 K 0 S 3 -.0001434 -.0016 -.0001450 Err .1D-04 # -2 - 9: 2 1 2 1 0 1 S 4 -.0002643 -.0017 -.0002660 Err .1D-04 # -3 - 10: 2 K -1 1 K 0 S 5 -.0002927 .0007 -.0002920 Err .1D-04 # -4 - 11: 2 2 0 2 1 1 S 1 15.8514901 .0009 15.8514910 Err .1D-04 - 12: 2 K 2 2 K 1 S 2 .0016428 -.0018 .0016410 Err .1D-04 # -1 - 13: 2 K -2 2 K -1 S 3 .0017010 -.0010 .0017000 Err .1D-04 # -2 - 14: 2 2 0 2 1 1 S 4 -.0005143 -.0017 -.0005160 Err .1D-04 # -3 - 15: 2 K 2 2 K 1 S 5 .0051046 -.0016 .0051030 Err .1D-04 # -4 - 16: 2 2 1 2 1 2 S 1 16.5658557 .0003 16.5658560 Err .1D-04 - 17: 2 K -2 2 K -1 S 2 -.0021865 -.0005 -.0021870 Err .1D-04 # -1 - 18: 2 K 2 2 K 1 S 3 -.0022709 -.0001 -.0022710 Err .1D-04 # -2 - 19: 2 2 1 2 1 2 S 4 -.0006002 .0002 -.0006000 Err .1D-04 # -3 - 20: 2 K -2 2 K -1 S 5 -.0062175 -.0005 -.0062180 Err .1D-04 # -4 - 21: 3 2 1 3 1 2 S 1 15.5276395 -.0005 15.5276390 Err .1D-04 - 22: 3 K 2 3 K 1 S 2 .0002302 .0008 .0002310 Err .1D-04 # -1 - 23: 3 K -2 3 K -1 S 3 .0002311 -.0001 .0002310 Err .1D-04 # -2 - 24: 3 2 1 3 1 2 S 4 -.0004800 .0000 -.0004800 Err .1D-04 # -3 - 25: 3 K 2 3 K 1 S 5 .0013414 .0006 .0013420 Err .1D-04 # -4 - 26: 3 2 2 3 1 3 S 1 16.9320675 -.0005 16.9320670 Err .1D-04 - 27: 3 K -2 3 K -1 S 2 -.0007783 -.0007 -.0007790 Err .1D-04 # -1 - 28: 3 K 2 3 K 1 S 3 -.0008043 -.0007 -.0008050 Err .1D-04 # -2 - 29: 3 2 2 3 1 3 S 4 -.0006426 .0006 -.0006420 Err .1D-04 # -3 - 30: 3 K -2 3 K -1 S 5 -.0024612 -.0018 -.0024630 Err .1D-04 # -4 - 31: 4 1 3 4 0 4 S 1 6.7039800 .0000 6.7039800 Err .1D-04 - 32: 4 K 1 4 K 0 S 2 -.0001751 -.0049 -.0001800 Err .1D-04 # -1 - 33: 4 K -1 4 K 0 S 3 -.0001620 .0010 -.0001610 Err .1D-04 # -2 - 34: 4 1 3 4 0 4 S 4 -.0003348 -.0022 -.0003370 Err .1D-04 # -3 - 35: 4 K 1 4 K 0 S 5 -.0003395 .0025 -.0003370 Err .1D-04 # -4 - 36: 4 2 2 4 1 3 S 1 15.1364858 -.0008 15.1364850 Err .1D-04 - 37: 4 K 2 4 K 1 S 2 -.0000541 .0011 -.0000530 Err .1D-04 # -1 - 38: 4 K -2 4 K -1 S 3 -.0000714 .0024 -.0000690 Err .1D-04 # -2 - 39: 4 2 2 4 1 3 S 4 -.0004406 -.0004 -.0004410 Err .1D-04 # -3 - 40: 4 K 2 4 K 1 S 5 .0001871 .0019 .0001890 Err .1D-04 # -4 - 41: 5 1 5 4 2 2 S 1 8.4699830 .0000 8.4699830 Err .1D-04 - 42: 5 K -1 4 K 2 S 2 .0000970 -.0040 .0000930 Err .1D-04 # -1 - 43: 5 K 1 4 K -2 S 3 .0000786 -.0026 .0000760 Err .1D-04 # -2 - 44: 5 1 5 4 2 2 S 4 8.4704810 -.498# 8.4704809 --- # -3 - 45: 5 K -1 4 K 2 S 5 -.0001443 .0003 -.0001440 Err .1D-04 # -4 - 46: 5 1 4 5 0 5 S 1 7.4270737 .0003 7.4270740 Err .1D-04 - 47: 5 K 1 5 K 0 S 2 -.0002274 .0004 -.0002270 Err .1D-04 # -1 - 48: 5 K -1 5 K 0 S 3 -.0002038 -.0022 -.0002060 Err .1D-04 # -2 - 49: 5 1 4 5 0 5 S 4 -.0004253 -.0057 -.0004310 Err .1D-04 # -3 - 50: 5 K 1 5 K 0 S 5 -.0004371 .0061 -.0004310 Err .1D-04 # -4 - 51: 5 2 3 5 1 4 S 1 14.7121024 .0006 14.7121030 Err .1D-04 - 52: 5 K 2 5 K 1 S 2 -.0001223 .0003 -.0001220 Err .1D-04 # -1 - 53: 5 K -2 5 K -1 S 3 -.0001468 -.0002 -.0001470 Err .1D-04 # -2 - 54: 5 2 3 5 1 4 S 4 -.0004033 -.0017 -.0004050 Err .1D-04 # -3 - 55: 5 K 2 5 K 1 S 5 -.0001352 .0002 -.0001350 Err .1D-04 # -4 - 56: 6 1 5 6 0 6 S 1 8.3521031 -.0001 8.3521030 Err .1D-04 - 57: 6 K 1 6 K 0 S 2 -.0002956 -.0004 -.0002960 Err .1D-04 # -1 - 58: 6 K -1 6 K 0 S 3 -.0002581 .0011 -.0002570 Err .1D-04 # -2 - 59: 6 1 5 6 0 6 S 4 -.0005446 -.0094 -.0005540 Err .1D-04 # -3 - 60: 6 K 1 6 K 0 S 5 -.0005628 .0088 -.0005540 Err .1D-04 # -4 - 61: 6 2 4 6 1 5 S 1 14.2950697 .0003 14.2950700 Err .1D-04 - 62: 6 K 2 6 K 1 S 2 -.0001411 .0001 -.0001410 Err .1D-04 # -1 - 63: 6 K -2 6 K -1 S 3 -.0001684 -.0006 -.0001690 Err .1D-04 # -2 - 64: 6 2 4 6 1 5 S 4 -.0003755 -.0015 -.0003770 Err .1D-04 # -3 - 65: 6 K 2 6 K 1 S 5 -.0002436 .0016 -.0002420 Err .1D-04 # -4 - 66: 7 1 6 7 0 7 S 1 9.5015630 .0000 9.5015630 Err .1D-04 - 67: 7 K 1 7 K 0 S 2 -.0003813 .0003 -.0003810 Err .1D-04 # -1 - 68: 7 K -1 7 K 0 S 3 -.0003261 .0001 -.0003260 Err .1D-04 # -2 - 69: 7 1 6 7 0 7 S 4 -.0006947 -.0073 -.0007020 Err .1D-04 # -3 - 70: 7 K 1 7 K 0 S 5 -.0007199 .0069 -.0007130 Err .1D-04 # -4 - 71: 7 2 5 7 1 6 S 1 13.9299501 -.0001 13.9299500 Err .1D-04 - 72: 7 K 2 7 K 1 S 2 -.0001517 -.0003 -.0001520 Err .1D-04 # -1 - 73: 7 K -2 7 K -1 S 3 -.0001785 .0005 -.0001780 Err .1D-04 # -2 - 74: 7 2 5 7 1 6 S 4 -.0003649 -.0011 -.0003660 Err .1D-04 # -3 - 75: 7 K 2 7 K 1 S 5 -.0002954 .0014 -.0002940 Err .1D-04 # -4 - 76: 8 1 7 8 0 8 S 1 10.8925430 .0000 10.8925430 Err .1D-04 - 77: 8 K 1 8 K 0 S 2 -.0004842 .0012 -.0004830 Err .1D-04 # -1 - 78: 8 K -1 8 K 0 S 3 -.0004074 .0004 -.0004070 Err .1D-04 # -2 - 79: 8 1 7 8 0 8 S 4 -.0008741 -.0059 -.0008800 Err .1D-04 # -3 - 80: 8 K 1 8 K 0 S 5 -.0009090 .0060 -.0009030 Err .1D-04 # -4 - 81: 8 2 6 8 1 7 S 1 13.6619901 -.0001 13.6619900 Err .1D-04 - 82: 8 K 2 8 K 1 S 2 -.0001690 .0010 -.0001680 Err .1D-04 # -1 - 83: 8 K -2 8 K -1 S 3 -.0001916 .0006 -.0001910 Err .1D-04 # -2 - 84: 8 2 6 8 1 7 S 4 -.0003786 -.0004 -.0003790 Err .1D-04 # -3 - 85: 8 K 2 8 K 1 S 5 -.0003426 .0026 -.0003400 Err .1D-04 # -4 - Maximum (obs-calc)/err in line 59 .0000094 RMS deviations (MHz), B and V sorted B V n splittings MHz 1 1 67 .002845 .003483 B V n abs. freq. MHz 1 1 17 .000405 .000762 Parameters and Errors BJ 2.664886929 { .000001552} BK 5.401523769 { .000004546} B- .120445122 { .000000810} DJ 1.709257E-6 { .029472E-6} DJK -5.693315E-6 { .073679E-6} DK 26.223186E-6 { .864655E-6} dj .461091E-6 { .001876E-6} dk 15.489215E-6 { .339735E-6} \F12 -.368631136 { derived} \F 162.965225348 { derived} 163.162130705 { derived} V1n 16187.918959 { 55.716633} 16187.918959 { 55.716633} \rho .030556356 { derived} .030840410 { derived} \beta 2.645097499 { derived} .485341337 { derived} \gamma .519298981 { derived} .570024457 { derived} F0 158.638697996 { .508999020} 158.792640984 { .508270049} epsil .559138098 { .002154700} .611858499 { .001774049} delta 2.127487752 { .001501735} 1.003917358 { .001535033} Standard Deviation .002828 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 8.066410698 .000005954 B_x 2.785332051 .000002124 B_y 2.544441807 .000001273 Ray's kappa -.91275 F0(calc) 158.638697996 .508999020 I_alpha 3.185723763 .010221530 <(i,x) <(i,y) <(i,z) 43.9691 63.2331 121.8961 d<(i,x) d<(i,y) d<(i,z) .1357 .1265 .0860 F0(calc) 158.792640984 .508270049 I_alpha 3.182635334 .010187111 <(i,x) <(i,y) <(i,z) 46.3271 61.0174 57.5202 d<(i,x) d<(i,y) d<(i,z) .1216 .1112 .0880 V1n_1 6.459487 kj +/- .022233 kj 1.542784 kcal +/- .005310 kcal 539.970778 cm +/- 1.8585 cm s= 44.148257 V1n_2 6.459487 kj +/- .022233 kj 1.542784 kcal +/- .005310 kcal 539.970778 cm +/- 1.8585 cm s= 44.148257 F(calc) 162.965225348 F(calc) 163.162130705 Errors of fitted linear combinations .000001552 .000004546 .000000810 .000000029 .000000074 .000000865 .000000002 .000000340 55.716632680 .508999020 .508270049 .001501735 .001535033 .002154700 .001774049 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.877 1.000 B- .575 -.668 1.000 DJ .957 -.823 .634 1.000 DJK -.455 .533 -.948 -.557 1.000 DK -.863 .982 -.558 -.778 .391 1.000 dj .660 -.727 .826 .619 -.666 -.675 1.000 dk .430 -.507 .960 .530 -.980 -.377 .661 1.000 V1n_1 .084 .009 -.074 .001 .004 .000 .002 -.001 1.000 F0_1 .083 .010 -.074 .000 .004 .000 .001 -.001 .995 1.000 F0_2 .084 .010 -.074 .000 .004 .000 .001 -.001 .996 .985 1.000 delta_ .071 .000 -.052 .001 .002 .000 .002 .000 .797 .738 .829 1.000 delta_ -.072 .000 .054 -.001 -.002 .000 -.002 .000 -.813 -.844 -.758 -.422 1.000 epsil_ -.072 -.004 .062 -.001 -.002 .000 -.002 .000 -.840 -.809 -.852 -.830 .586 1.000 epsil_ -.069 -.004 .060 -.001 -.002 .000 -.002 .000 -.800 -.811 -.772 -.548 .788 .460 1.000 strongest correlation between 11 and 9 ( .9956) Freedom Cofreedom Matrix of linear comb. BJ .165 BK .685 .064 B- .894 .862 .043 DJ .320 .736 .868 .190 DJK .940 .726 .564 .906 .119 DK .696 .198 .910 .772 .771 .070 dj .864 .828 .404 .884 .862 .858 .158 dk .932 .910 .309 .902 .426 .957 .586 .052 V1n_1 .998 .998 .998 1.000 .999 .999 .999 .999 .010 F0_1 .998 .999 .998 1.000 .999 .999 .999 .999 .205 .020 F0_2 .998 .999 .998 1.000 .999 .999 .999 .999 .200 .364 .019 delta_ .999 .994 .996 1.000 .997 .993 .997 .999 .567 .501 .673 .123 delta_ .999 .994 .996 1.000 .997 .993 .997 .999 .551 .659 .480 .832 .119 epsil_ .997 1.000 .966 .999 1.000 1.000 .970 .971 .731 .759 .721 .747 .900 .326 epsil_ .998 1.000 .966 .999 1.000 1.000 .970 .971 .769 .761 .791 .914 .784 .794 .381 minimum cofreedom between 6 and 2 ( .1981) Eigenvalues and Eigenvector Matrix of SVD-FIT .613388D-04 .004 .001 -.014 .000 .000 .000 .000 -.001 .819 .398 .406 .051 -.053 -.020 -.016 .831666D-03 -.122 .355 -.655 -.112 .222 .289 -.153 -.511 -.009 -.003 -.003 -.002 .002 .000 .000 .349195D-02 .202 -.551 -.242 .129 .171 -.602 .056 -.432 -.003 -.002 -.002 .000 .000 .000 .000 .128154D-01 .000 .000 .000 .000 .000 .000 .000 .000 .001 .500 -.492 -.500 -.495 .090 -.069 .507675D-01 -.181 .134 .378 -.310 .217 .007 .707 -.394 .031 -.030 -.031 .048 -.049 -.005 -.002 .666238D-01 -.029 .059 -.009 -.027 .007 -.062 .099 .008 -.296 .373 .380 -.537 .550 .108 .082 .686742D-01 .630 .210 .074 .624 .018 .265 .262 -.157 -.006 .005 .005 -.008 .008 .003 .003 .292377D+00 -.008 -.028 -.009 .000 -.049 .026 .014 -.016 .007 .004 -.014 .130 .110 .691 -.699 .294152D+00 -.127 -.407 -.153 -.004 -.741 .369 .221 -.235 -.013 .013 .014 -.023 .006 -.055 .037 .714750D+00 .000 .000 .000 .000 -.001 .000 .000 .000 .004 .506 -.501 .489 .486 -.087 .094 .123143D+01 -.043 .066 -.282 .046 -.001 -.109 .295 .258 .006 -.019 -.036 -.089 .082 -.605 -.604 .158533D+01 -.629 -.236 -.028 .608 .332 .180 .118 .100 -.019 .021 .023 .026 -.024 .068 .068 .274217D+01 -.187 .453 -.266 .207 -.381 -.499 .277 .125 .117 -.117 -.110 .012 -.010 .245 .244 .360654D+01 .231 -.195 -.418 -.238 .198 .145 .395 .448 -.177 .151 .157 .219 -.216 .209 .209 .432999D+01 .105 -.188 -.119 -.115 .168 .173 .111 .159 .441 -.397 -.397 -.378 .381 .129 .128