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 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 .1800000D+02 limit .1000000D+00 temp .2000000D+01 Using Watson A 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 1.210810000 BK 3.770940000 B- .140606300 DJ 2.059000E-6 DJK -12.300000E-6 dj -.821316E-6 mu_y 1.000000000 mu_z 5.500000000 F 161.160357415 V1n 5548.942843 rho .023111197 beta 2.876692047 F0 157.929000000 delta 2.356190000 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 dj 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 19 Data Points 19 Splittings 0 Effective Data Points .8 \\ Maximal K = J = 7 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .298407D-02 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 7.2030810 -.9400 7.2021410 Err .5D-04 /A -/A 2: 4 1 4 3 1 3 /A 9.0942682 -.2492 9.0940190 Err .5D-04 /A -/A 3: 4 0 4 3 0 3 /A 9.5328633 -1.0543 9.5318090 Err .5D-04 /A -/A 4: 5 0 5 4 0 4 /A 11.8078429 -.8979 11.8069450 Err .5D-04 /A -/A 5: 5 1 4 4 1 3 /A 12.7384060 -3.1940 12.7352120 Err .5D-04 /A -/A 6: 6 1 6 5 1 5 /A 13.5734804 .7016 13.5741820 Err .5D-04 /A -/A 7: 6 0 6 5 0 5 /A 14.0260300 -.3310 14.0256990 Err .5D-04 /A -/A 8: 6 2 4 5 2 3 /A 14.9633821 -3.6341 14.9597480 Err .5D-04 /A -/A 9: 6 1 5 5 1 4 /A 15.2337470 -4.0030 15.2297440 Err .5D-04 /A -/A 10: 7 1 7 6 1 6 /A 15.7900843 1.7107 15.7917950 Err .5D-04 /A -/A 11: 7 0 7 6 0 6 /A 16.1947900 .7660 16.1955560 Err .5D-04 /A -/A 12: 4 K -1 3 K -1 /E 9.1004934 1.0716 9.1015650 Err .5D-04 /E -/E 13: 4 K 0 3 K 0 /E 9.5300201 -1.1151 9.5289050 Err .5D-04 /E -/E 14: 5 K 0 4 K 0 /E 11.8050781 -.9481 11.8041300 Err .5D-04 /E -/E 15: 5 K 1 4 K 1 /E 12.7302982 -3.8982 12.7264000 Err .5D-04 /E -/E 16: 6 K 0 5 K 0 /E 14.0234699 -.4419 14.0230280 Err .5D-04 /E -/E 17: 6 K 1 5 K 1 /E 15.2258278 -4.4378 15.2213900 Err .5D-04 /E -/E 18: 7 K -1 6 K -1 /E 15.7895989 1.9711 15.7915700 Err .5D-04 /E -/E 19: 7 K 0 6 K 0 /E 16.1924382 .6118 16.1930500 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 17 .0044378 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .111D+04 ------------------------------------------------------- Iteration : 1 Sigma: .375488D-04 Sigma/OldSigma: .012583 conv: 1 Parameters Change BJ 1.210637147 { -.000172853} BK 3.765457807 { -.005482193} B- .140438690 { -.000167610} DJ 2.024602E-6 { -.034398E-6} DJK -10.933883E-6 { 1.366117E-6} dj .801367E-6 { 1.622683E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.286810913 { derived} V1n 5454.940256 { -94.002587} rho .023759664 { derived} beta 2.893334611 { derived} F0 157.929000000 { fixed } delta 2.390516333 { .034326333} dj (1) .801367E-6 1.622683E-6 202.489% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .111D+04 ------------------------------------------------------- Iteration : 2 Sigma: .210826D-04 Sigma/OldSigma: .561471 conv: 1 Parameters Change BJ 1.210637131 { -.000000016} BK 3.765472506 { .000014699} B- .140438789 { .000000099} DJ 2.023931E-6 { -.000671E-6} DJK -10.857440E-6 { .076443E-6} dj .802281E-6 { .000915E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.276879339 { derived} V1n 5458.600282 { 3.660027} rho .023708795 { derived} beta 2.892074459 { derived} F0 157.929000000 { fixed } delta 2.387881425 { -.002634909} DJK (1) -10.857440E-6 .076443E-6 .704% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .111D+04 ------------------------------------------------------- Iteration : 3 Sigma: .210822D-04 Sigma/OldSigma: .999983 conv: 2 Parameters Change BJ 1.210637130 { -.000000001} BK 3.765472484 { -.000000023} B- .140438787 { -.000000002} DJ 2.023928E-6 { -.000002E-6} DJK -10.857332E-6 { .000108E-6} dj .802274E-6 { -.000007E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.276839724 { derived} V1n 5458.616238 { .015956} rho .023708592 { derived} beta 2.892069425 { derived} F0 157.929000000 { fixed } delta 2.387870928 { -.000010496} DJK (1) -10.857332E-6 .000108E-6 .001% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .111D+04 ------------------------------------------------------- Iteration : 4 Sigma: .210822D-04 Sigma/OldSigma:1.000000 conv: 3 Parameters Change BJ 1.210637130 { .000000000} BK 3.765472483 { .000000000} B- .140438787 { .000000000} DJ 2.023928E-6 { .000000E-6} DJK -10.857331E-6 { .000001E-6} dj .802274E-6 { .000000E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.276839716 { derived} V1n 5458.616234 { -.000004} rho .023708592 { derived} beta 2.892069424 { derived} F0 157.929000000 { fixed } delta 2.387870926 { -.000000002} DJK (1) -10.857331E-6 .000001E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .111D+04 ######################################################### End at Cycle 4 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 /A 7.2021422 -.0012 7.2021410 Err .5D-04 /A -/A 2: 4 1 4 3 1 3 /A 9.0940246 -.0056 9.0940190 Err .5D-04 /A -/A 3: 4 0 4 3 0 3 /A 9.5318114 -.0024 9.5318090 Err .5D-04 /A -/A 4: 5 0 5 4 0 4 /A 11.8069480 -.0030 11.8069450 Err .5D-04 /A -/A 5: 5 1 4 4 1 3 /A 12.7352033 .0087 12.7352120 Err .5D-04 /A -/A 6: 6 1 6 5 1 5 /A 13.5741966 -.0146 13.5741820 Err .5D-04 /A -/A 7: 6 0 6 5 0 5 /A 14.0257028 -.0038 14.0256990 Err .5D-04 /A -/A 8: 6 2 4 5 2 3 /A 14.9597379 .0101 14.9597480 Err .5D-04 /A -/A 9: 6 1 5 5 1 4 /A 15.2297437 .0003 15.2297440 Err .5D-04 /A -/A 10: 7 1 7 6 1 6 /A 15.7918165 -.0215 15.7917950 Err .5D-04 /A -/A 11: 7 0 7 6 0 6 /A 16.1955600 -.0040 16.1955560 Err .5D-04 /A -/A 12: 4 K -1 3 K -1 /E 9.1015803 -.0153 9.1015650 Err .5D-04 /E -/E 13: 4 K 0 3 K 0 /E 9.5288982 .0068 9.5289050 Err .5D-04 /E -/E 14: 5 K 0 4 K 0 /E 11.8040900 .0400 11.8041300 Err .5D-04 /E -/E 15: 5 K 1 4 K 1 /E 12.7264209 -.0209 12.7264000 Err .5D-04 /E -/E 16: 6 K 0 5 K 0 /E 14.0230202 .0078 14.0230280 Err .5D-04 /E -/E 17: 6 K 1 5 K 1 /E 15.2213983 -.0083 15.2213900 Err .5D-04 /E -/E 18: 7 K -1 6 K -1 /E 15.7915381 .0319 15.7915700 Err .5D-04 /E -/E 19: 7 K 0 6 K 0 /E 16.1930570 -.0070 16.1930500 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 14 .0000400 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 19 .015295 .021734 Parameters and Errors BJ 1.210637130 { .000002491} BK 3.765472484 { .000291820} B- .140438787 { .000006721} DJ 2.023928E-6 { .060524E-6} DJK -10.857332E-6 { 1.795603E-6} DK .000000E-6 { fixed } dj .802274E-6 { .048465E-6} dk .000000E-6 { fixed } Vss .000000E-6 { fixed } Vcc .000000E-6 { fixed } mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } P_x .000000E-6 { fixed } P_y .000000E-6 { fixed } P_z .000000E-6 { fixed } F 161.276839724 { derived} V1n 5458.616238 { 2.348984} V2n .000000E-6 { fixed } rho .023708592 { derived} beta 2.892069425 { derived} gamma .000000E-6 { derived} F0 157.929000000 { fixed } epsil .000000E-6 { fixed } delta 2.387870928 { .001351735} Standard Deviation .021082 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.976109614 .000291311 B_x 1.351075917 .000008640 B_y 1.070198343 .000005301 Ray's kappa -.85618 F0(calc) 157.929000000 .000000000 I_alpha 3.200039701 .000000000 <(i,x) <(i,y) <(i,z) 46.8149 90.0000 136.8149 <(i,x) d<(i,y) d<(i,z) .0774 .0000 .0774 V1n_1 2.178159 kj +/- .000937 kj .520232 kcal +/- .000224 kcal 182.079813 cm +/- .0784 cm s= 15.042778 Errors of fitted linear combinations .000002491 .000291820 .000006721 .000000061 .000001796 .000000048 2.348984177 .001351735 Correlation Matrix of fitted linear combinations BJ 1.000 BK .208 1.000 B- .695 .598 1.000 DJ .662 .802 .702 1.000 DJK -.069 -.860 -.342 -.774 1.000 dj .733 .635 .966 .816 -.458 1.000 V1n_1 -.045 .038 -.122 .127 -.271 -.040 1.000 delta_ .078 .239 .301 .188 -.261 .251 .514 1.000 strongest correlation between 6 and 3 ( .9658) Freedom Cofreedom Matrix of linear comb. BJ .175 BK .829 .230 B- .765 .735 .122 DJ .478 .639 .736 .096 DJK .766 .702 .955 .607 .193 dj .755 .758 .262 .653 .922 .116 V1n_1 .999 .999 .979 .996 .979 .990 .696 delta_ .997 .985 .949 .988 .970 .969 .826 .667 minimum cofreedom between 6 and 3 ( .2621) Eigenvalues and Eigenvector Matrix of SVD-FIT .386255D-02 .261 .207 .457 .613 -.204 .511 .003 .024 .213983D-01 .355 -.306 .434 -.431 .560 .295 -.066 -.004 .502536D-01 .664 -.311 -.441 .410 .192 -.230 .041 -.088 .281974D+00 -.025 -.452 -.050 -.068 -.269 .186 .612 .554 .399259D+00 -.305 -.503 -.290 .058 -.112 .528 -.157 -.501 .107589D+01 .197 -.391 .268 -.125 -.569 -.263 -.558 .128 .189298D+01 -.200 -.002 -.283 .189 .313 .228 -.527 .645 .427438D+01 .438 .396 -.411 -.459 -.318 .405 -.074 .042 Stop - Program terminated.