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: Type help now for the list of parameters : Acetaldehyde, Maes,Wlodarczak,Boucher,Demaison Z.Naturforsch. 42a,97(1987) nzyk 100 print 4 eval 0 dfreq 0 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 0 ntop 1 adjf 0 maxvm 0 aprint 75 xprint 20 ncycl 100 svderr 0 fitscl 0 reduct 1 rofit .0000000D+00 eps .1000000D-11 defer .1000000D-04 weigf .0000000D+00 convg .9990000D+00 lambda .1000000D-04 freq_l .6000000D+01 freq_h .1900000D+02 limit .1000000D+00 temp .2000000D+01 Using Watson S Reduction assumed sizeb 1 \\ set (adj or 16) \\ set (adj or 8) \\ set (adj or 1) \\ adj 1: adjust F 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 : 25 BJ 1.413553600 BK 2.755791400 B- .226648700 DJ .281000E-6 DJK 6.350000E-6 mu_x .300000000 mu_y 1.500000000 mu_z 4.900000000 F 160.238139897 V1n 4110.054361 rho .017630851 beta 2.642984242 Dpi2J -.000118231 F0 157.690000000 delta 2.196459826 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 Dpi2J_1 1.00 dqx .1D+00 .1D+01 V1n_1 1.00 dqx .1D+00 .1D+01 delta_1 1.00 /A S 0 /E S 1 V 0 ndata 34 Data Points 34 Splittings 0 Effective Data Points 1.4 \\ Maximal K = J = 7 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .124556D-01 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 /A 8.2675527 -3.4837 8.2640690 Err .5D-04 /A -/A 2: 3 2 1 2 2 0 /A 8.7039763 -5.6213 8.6983550 Err .5D-04 /A -/A 3: 4 1 4 3 1 3 /A 10.3047810 -2.5920 10.3021890 Err .5D-04 /A -/A 4: 4 0 4 3 0 3 /A 10.7996389 -3.6349 10.7960040 Err .5D-04 /A -/A 5: 4 2 3 3 2 2 /A 11.2705564 -5.8484 11.2647080 Err .5D-04 /A -/A 6: 4 1 3 3 1 2 /A 12.0982059 -8.4159 12.0897900 Err .5D-04 /A -/A 7: 5 1 5 4 1 4 /A 12.8021728 -2.8858 12.7992870 Err .5D-04 /A -/A 8: 5 0 5 4 0 4 /A 13.2133379 -3.4279 13.2099100 Err .5D-04 /A -/A 9: 5 2 4 4 2 3 /A 14.0186040 -6.9650 14.0116390 Err .5D-04 /A -/A 10: 5 3 3 4 3 2 /A 14.2933526 -8.2606 14.2850920 Err .5D-04 /A -/A 11: 5 3 2 4 3 1 /A 14.3815831 -8.8411 14.3727420 Err .5D-04 /A -/A 12: 5 2 3 4 2 2 /A 14.9460300 -11.1010 14.9349290 Err .5D-04 /A -/A 13: 5 1 4 4 1 3 /A 14.9879052 -9.7962 14.9781090 Err .5D-04 /A -/A 14: 6 1 6 5 1 5 /A 15.2647871 -3.0501 15.2617370 Err .5D-04 /A -/A 15: 6 0 6 5 0 5 /A 15.5595403 -3.1763 15.5563640 Err .5D-04 /A -/A 16: 6 2 5 5 2 4 /A 16.7221544 -7.8654 16.7142890 Err .5D-04 /A -/A 17: 6 3 3 5 3 2 /A 17.3981063 -11.3863 17.3867200 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 17.6981872 -3.1252 17.6950620 Err .5D-04 /A -/A 19: 6 1 5 5 1 4 /A 17.7675853 -10.5823 17.7570030 Err .5D-04 /A -/A 20: 7 0 7 6 0 6 /A 17.8873565 -3.0355 17.8843210 Err .5D-04 /A -/A 21: 6 2 4 5 2 3 /A 18.1242586 -13.7016 18.1105570 Err .5D-04 /A -/A 22: 3 K 0 2 K 0 /E 8.2537178 1.4272 8.2551450 Err .5D-04 /E -/E 23: 4 K -1 3 K -1 /E 10.3085355 -5.5355 10.3030000 Err .5D-04 /E -/E 24: 4 K 0 3 K 0 /E 10.7908644 -1.0444 10.7898200 Err .5D-04 /E -/E 25: 4 K -2 3 K -2 /E 11.4214137 -37.7637 11.3836500 Err .5D-04 /E -/E 26: 5 K -1 4 K -1 /E 12.8000746 -3.1546 12.7969200 Err .5D-04 /E -/E 27: 5 K 0 4 K 0 /E 13.2084624 -2.4924 13.2059700 Err .5D-04 /E -/E 28: 5 K 1 4 K 1 /E 14.9471646 5.1704 14.9523350 Err .5D-04 /E -/E 29: 6 K -1 5 K -1 /E 15.2604713 -2.3213 15.2581500 Err .5D-04 /E -/E 30: 6 K 0 5 K 0 /E 15.5560639 -2.7759 15.5532880 Err .5D-04 /E -/E 31: 6 K -2 5 K -2 /E 16.7772029 -34.7629 16.7424400 Err .5D-04 /E -/E 32: 7 K -1 6 K -1 /E 17.6930249 -2.0319 17.6909930 Err .5D-04 /E -/E 33: 6 K 1 5 K 1 /E 17.7283723 3.3227 17.7316950 Err .5D-04 /E -/E 34: 7 K 0 6 K 0 /E 17.8837523 -2.5583 17.8811940 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 25 .0377637 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .925D+02 ------------------------------------------------------- Iteration : 1 Sigma: .125164D-02 Sigma/OldSigma: .100489 conv: 1 Parameters Change BJ 1.412895480 { -.000658120} BK 2.752717323 { -.003074077} B- .226031337 { -.000617363} DJ -.299341E-6 { -.580341E-6} DJK 2.532519E-6 {-3.817481E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.175422402 { derived} V1n 4509.970414 { 399.916053} rho .017222598 { derived} beta 2.620620392 { derived} Dpi2J -.000113448 { .000004782} F0 157.690000000 { fixed } delta 2.171801776 { -.024658050} DJ (1) -.299341E-6 -.580341E-6 193.873% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .951D+02 ------------------------------------------------------- Iteration : 2 Sigma: .468016D-04 Sigma/OldSigma: .037392 conv: 1 Parameters Change BJ 1.412969826 { .000074346} BK 2.752512381 { -.000204942} B- .226072277 { .000040940} DJ .237351E-6 { .536692E-6} DJK 6.491713E-6 { 3.959194E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.190713648 { derived} V1n 4599.837358 { 89.866945} rho .017322381 { derived} beta 2.626335742 { derived} Dpi2J -.000128559 { -.000015111} F0 157.690000000 { fixed } delta 2.178059593 { .006257816} DJ (1) .237351E-6 .536692E-6 226.118% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .964D+02 ------------------------------------------------------- Iteration : 3 Sigma: .324014D-04 Sigma/OldSigma: .692314 conv: 1 Parameters Change BJ 1.412971798 { .000001973} BK 2.752504989 { -.000007392} B- .226073514 { .000001237} DJ .245638E-6 { .008287E-6} DJK 6.609261E-6 { .117547E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.193425953 { derived} V1n 4603.964993 { 4.127635} rho .017340069 { derived} beta 2.627348412 { derived} Dpi2J -.000130689 { -.000002130} F0 157.690000000 { fixed } delta 2.179168966 { .001109374} DJ (1) .245638E-6 .008287E-6 3.374% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .965D+02 ------------------------------------------------------- Iteration : 4 Sigma: .324012D-04 Sigma/OldSigma: .999994 conv: 2 Parameters Change BJ 1.412971801 { .000000003} BK 2.752504960 { -.000000029} B- .226073516 { .000000002} DJ .245640E-6 { .000002E-6} DJK 6.609346E-6 { .000085E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.193440082 { derived} V1n 4603.975467 { .010473} rho .017340161 { derived} beta 2.627353686 { derived} Dpi2J -.000130695 { -.000000005} F0 157.690000000 { fixed } delta 2.179174746 { .000005780} Dpi2J_1(1) -.000130695 -.000000005 .004% Max. Change indep.par: 8 stepw:1.0000 lambda: .102D-06 cond.no: .965D+02 ------------------------------------------------------- Iteration : 5 Sigma: .324012D-04 Sigma/OldSigma:1.000000 conv: 3 DJK (1) 6.609346E-6 .000000E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .102D-06 cond.no: .965D+02 Recalculation of the spectrum ######################################################### End at Cycle 5 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 /A 8.2640604 .0086 8.2640690 Err .5D-04 /A -/A 2: 3 2 1 2 2 0 /A 8.6983602 -.0052 8.6983550 Err .5D-04 /A -/A 3: 4 1 4 3 1 3 /A 10.3021985 -.0095 10.3021890 Err .5D-04 /A -/A 4: 4 0 4 3 0 3 /A 10.7959863 .0177 10.7960040 Err .5D-04 /A -/A 5: 4 2 3 3 2 2 /A 11.2647011 .0069 11.2647080 Err .5D-04 /A -/A 6: 4 1 3 3 1 2 /A 12.0897744 .0156 12.0897900 Err .5D-04 /A -/A 7: 5 1 5 4 1 4 /A 12.7993021 -.0151 12.7992870 Err .5D-04 /A -/A 8: 5 0 5 4 0 4 /A 13.2098891 .0209 13.2099100 Err .5D-04 /A -/A 9: 5 2 4 4 2 3 /A 14.0116327 .0063 14.0116390 Err .5D-04 /A -/A 10: 5 3 3 4 3 2 /A 14.2850780 .0140 14.2850920 Err .5D-04 /A -/A 11: 5 3 2 4 3 1 /A 14.3727378 .0042 14.3727420 Err .5D-04 /A -/A 12: 5 2 3 4 2 2 /A 14.9349513 -.0223 14.9349290 Err .5D-04 /A -/A 13: 5 1 4 4 1 3 /A 14.9780840 .0250 14.9781090 Err .5D-04 /A -/A 14: 6 1 6 5 1 5 /A 15.2617606 -.0236 15.2617370 Err .5D-04 /A -/A 15: 6 0 6 5 0 5 /A 15.5563513 .0127 15.5563640 Err .5D-04 /A -/A 16: 6 2 5 5 2 4 /A 16.7142835 .0055 16.7142890 Err .5D-04 /A -/A 17: 6 3 3 5 3 2 /A 17.3867323 -.0123 17.3867200 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 17.6950991 -.0371 17.6950620 Err .5D-04 /A -/A 19: 6 1 5 5 1 4 /A 17.7569633 .0397 17.7570030 Err .5D-04 /A -/A 20: 7 0 7 6 0 6 /A 17.8843270 -.0060 17.8843210 Err .5D-04 /A -/A 21: 6 2 4 5 2 3 /A 18.1105780 -.0210 18.1105570 Err .5D-04 /A -/A 22: 3 K 0 2 K 0 /E 8.2551690 -.0240 8.2551450 Err .5D-04 /E -/E 23: 4 K -1 3 K -1 /E 10.3030004 -.0004 10.3030000 Err .5D-04 /E -/E 24: 4 K 0 3 K 0 /E 10.7898793 -.0593 10.7898200 Err .5D-04 /E -/E 25: 4 K -2 3 K -2 /E 11.3836485 .0015 11.3836500 Err .5D-04 /E -/E 26: 5 K -1 4 K -1 /E 12.7968673 .0527 12.7969200 Err .5D-04 /E -/E 27: 5 K 0 4 K 0 /E 13.2060226 -.0526 13.2059700 Err .5D-04 /E -/E 28: 5 K 1 4 K 1 /E 14.9523139 .0211 14.9523350 Err .5D-04 /E -/E 29: 6 K -1 5 K -1 /E 15.2580861 .0639 15.2581500 Err .5D-04 /E -/E 30: 6 K 0 5 K 0 /E 15.5533162 -.0282 15.5532880 Err .5D-04 /E -/E 31: 6 K -2 5 K -2 /E 16.7424547 -.0147 16.7424400 Err .5D-04 /E -/E 32: 7 K -1 6 K -1 /E 17.6909402 .0528 17.6909930 Err .5D-04 /E -/E 33: 6 K 1 5 K 1 /E 17.7317219 -.0269 17.7316950 Err .5D-04 /E -/E 34: 7 K 0 6 K 0 /E 17.8812135 -.0195 17.8811940 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 29 .0000639 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 34 .027784 .034321 Parameters and Errors BJ 1.412971801 { .000001997} BK 2.752504960 { .000071944} B- .226073516 { .000001702} DJ .245640E-6 { .026964E-6} DJK 6.609346E-6 { .347031E-6} DK .000000E-6 { fixed } dj .000000E-6 { fixed } dk .000000E-6 { fixed } Vss .000000E-6 { fixed } Vcc .000000E-6 { fixed } mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } P_x .000000E-6 { fixed } P_y .000000E-6 { fixed } P_z .000000E-6 { fixed } F 160.193440082 { derived} V1n 4603.975467 { 1.085137} V2n .000000E-6 { fixed } rho .017340161 { derived} beta 2.627353686 { derived} gamma .000000E-6 { derived} Dpi2J -.000130695 { .000002978} F0 157.690000000 { fixed } epsil .000000E-6 { fixed } delta 2.179174746 { .000441777} Standard Deviation .032401 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.165476761 .000072692 B_x 1.639045317 .000002455 B_y 1.186898285 .000002781 Ray's kappa -.69640 F0(calc) 157.690000000 .000000000 I_alpha 3.204889784 .000000000 <(i,x) <(i,y) <(i,z) 34.8575 90.0000 124.8575 <(i,x) d<(i,y) d<(i,z) .0253 .0000 .0253 V1n_1 1.837130 kj +/- .000433 kj .438780 kcal +/- .000103 kcal 153.572070 cm +/- .0362 cm s= 12.773378 Errors of fitted linear combinations .000001997 .000071944 .000001702 .000000027 .000000347 .000002978 1.085136722 .000441777 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.363 1.000 B- -.126 .439 1.000 DJ .640 .045 -.381 1.000 DJK .428 -.370 .291 -.245 1.000 Dpi2J_ -.270 .095 .165 .061 -.044 1.000 V1n_1 .217 -.320 -.209 .008 -.135 -.552 1.000 delta_ .201 -.303 -.173 -.065 -.049 -.652 .908 1.000 strongest correlation between 8 and 7 ( .9084) Freedom Cofreedom Matrix of linear comb. BJ .264 BK .865 .504 B- .901 .753 .540 DJ .498 .885 .838 .283 DJK .760 .960 .972 .822 .451 Dpi2J_ .865 .901 .908 .885 .969 .547 V1n_1 .974 .973 .988 .992 .964 .906 .381 delta_ .984 .972 .989 .996 .994 .832 .477 .366 minimum cofreedom between 8 and 7 ( .4768) Eigenvalues and Eigenvector Matrix of SVD-FIT .424423D-01 -.731 .148 .132 -.561 -.077 .125 -.217 -.206 .644391D-01 .100 .171 .031 .430 -.013 .291 -.559 -.615 .104564D+00 .383 -.233 .258 -.461 .678 .006 -.202 -.140 .228193D+00 .140 .705 .648 .041 -.009 -.206 .061 .127 .469591D+00 .029 .188 -.409 -.097 .020 -.808 -.354 -.092 .118873D+01 .274 -.391 .361 -.230 -.637 -.235 .053 -.353 .180675D+01 -.059 -.280 .253 .115 -.151 .007 -.663 .615 .409530D+01 .459 .363 -.366 -.458 -.323 .387 -.169 .180 Stop - Program terminated.