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 1.431526550 BK 2.756586450 B- .231332050 DJ .304000E-6 DJK 6.990000E-6 mu_x .300000000 mu_y 1.500000000 mu_z 4.900000000 F 160.260160341 V1n 4619.154361 rho .017747891 beta 2.639099281 Dpi2J 26.230775E-6 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 29 Data Points 29 Splittings 0 Effective Data Points 1.2 \\ Maximal K = J = 7 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .614472D-02 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 /A 7.8625328 -1.6328 7.8609000 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.3658124 -2.6424 8.3631700 Err .5D-04 /A -/A 3: 3 2 1 2 2 0 /A 8.8192221 -4.2911 8.8149310 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 9.2493466 -5.0326 9.2443140 Err .5D-04 /A -/A 5: 4 1 4 3 1 3 /A 10.4253339 -1.9749 10.4233590 Err .5D-04 /A -/A 6: 4 2 2 3 2 1 /A 11.9445686 -6.3256 11.9382430 Err .5D-04 /A -/A 7: 4 1 3 3 1 2 /A 12.2532352 -6.4012 12.2468340 Err .5D-04 /A -/A 8: 5 1 5 4 1 4 /A 12.9501835 -2.1995 12.9479840 Err .5D-04 /A -/A 9: 5 0 5 4 0 4 /A 13.3599333 -2.5933 13.3573400 Err .5D-04 /A -/A 10: 5 2 4 4 2 3 /A 14.1915586 -5.2976 14.1862610 Err .5D-04 /A -/A 11: 5 3 3 4 3 2 /A 14.4764951 -6.2871 14.4702080 Err .5D-04 /A -/A 12: 5 3 2 4 3 1 /A 14.5699677 -6.7447 14.5632230 Err .5D-04 /A -/A 13: 5 2 3 4 2 2 /A 15.1501346 -8.4756 15.1416590 Err .5D-04 /A -/A 14: 5 1 4 4 1 3 /A 15.1757124 -7.4414 15.1682710 Err .5D-04 /A -/A 15: 6 1 6 5 1 5 /A 15.4394027 -2.3287 15.4370740 Err .5D-04 /A -/A 16: 6 0 6 5 0 5 /A 15.7301233 -2.4123 15.7277110 Err .5D-04 /A -/A 17: 6 2 5 5 2 4 /A 16.9257960 -5.9820 16.9198140 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 17.8989196 -2.3936 17.8965260 Err .5D-04 /A -/A 19: 6 1 5 5 1 4 /A 17.9832395 -8.0215 17.9752180 Err .5D-04 /A -/A 20: 7 0 7 6 0 6 /A 18.0835722 -2.3222 18.0812500 Err .5D-04 /A -/A 21: 6 2 4 5 2 3 /A 18.3700231 -10.4471 18.3595760 Err .5D-04 /A -/A 22: 3 K -1 2 K -1 /E 7.8736432 -1.9992 7.8716440 Err .5D-04 /E -/E 23: 3 K 0 2 K 0 /E 8.3575757 -3.5857 8.3539900 Err .5D-04 /E -/E 24: 4 K -1 3 K -1 /E 10.4269556 -2.6556 10.4243000 Err .5D-04 /E -/E 25: 4 K 1 3 K 1 /E 12.2308913 -7.9613 12.2229300 Err .5D-04 /E -/E 26: 5 K 0 4 K 0 /E 13.3568430 -3.4590 13.3533840 Err .5D-04 /E -/E 27: 6 K 0 5 K 0 /E 15.7279343 -3.3723 15.7245620 Err .5D-04 /E -/E 28: 6 K -1 5 K -1 /E 15.4367620 -3.3430 15.4334190 Err .5D-04 /E -/E 29: 7 K 0 6 K 0 /E 18.0814442 -3.4032 18.0780410 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 21 .0104471 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .843D+02 ------------------------------------------------------- Iteration : 1 Sigma: .282001D-04 Sigma/OldSigma: .004589 conv: 1 Parameters Change BJ 1.430925302 { -.000601248} BK 2.753248824 { -.003337626} B- .230738885 { -.000593165} DJ .295711E-6 { -.008289E-6} DJK 6.695905E-6 { -.294095E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.233479491 { derived} V1n 4577.064347 { -42.090014} rho .017574301 { derived} beta 2.630096236 { derived} Dpi2J -.000130192 { -.000156423} F0 157.690000000 { fixed } delta 2.186530202 { -.009929624} Dpi2J_1(1) -.000130192 -.000156423 120.148% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .841D+02 ------------------------------------------------------- Iteration : 2 Sigma: .243576D-04 Sigma/OldSigma: .863742 conv: 1 Parameters Change BJ 1.430925899 { .000000597} BK 2.753251684 { .000002860} B- .230739466 { .000000582} DJ .295436E-6 { -.000275E-6} DJK 6.701466E-6 { .005561E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.234439295 { derived} V1n 4576.302478 { -.761869} rho .017580519 { derived} beta 2.630449157 { derived} Dpi2J -.000127691 { .000002501} F0 157.690000000 { fixed } delta 2.186920126 { .000389925} Dpi2J_1(1) -.000127691 .000002501 1.959% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .841D+02 ------------------------------------------------------- Iteration : 3 Sigma: .243576D-04 Sigma/OldSigma:1.000000 conv: 2 Parameters Change BJ 1.430925898 { .000000000} BK 2.753251684 { .000000001} B- .230739466 { .000000000} DJ .295435E-6 { -.000001E-6} DJK 6.701461E-6 { -.000005E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.234438576 { derived} V1n 4576.304485 { .002006} rho .017580514 { derived} beta 2.630448893 { derived} Dpi2J -.000127692 { -.000000001} F0 157.690000000 { fixed } delta 2.186919834 { -.000000293} Dpi2J_1(1) -.000127692 -.000000001 .001% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .841D+02 ------------------------------------------------------- Iteration : 4 Sigma: .243576D-04 Sigma/OldSigma:1.000000 conv: 3 Dpi2J_1(1) -.000127692 .000000000 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .841D+02 Recalculation of the spectrum ######################################################### End at Cycle 4 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 /A 7.8608976 .0024 7.8609000 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.3631613 .0087 8.3631700 Err .5D-04 /A -/A 3: 3 2 1 2 2 0 /A 8.8149321 -.0011 8.8149310 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 9.2443087 .0053 9.2443140 Err .5D-04 /A -/A 5: 4 1 4 3 1 3 /A 10.4233576 .0014 10.4233590 Err .5D-04 /A -/A 6: 4 2 2 3 2 1 /A 11.9382490 -.0060 11.9382430 Err .5D-04 /A -/A 7: 4 1 3 3 1 2 /A 12.2468258 .0082 12.2468340 Err .5D-04 /A -/A 8: 5 1 5 4 1 4 /A 12.9479857 -.0017 12.9479840 Err .5D-04 /A -/A 9: 5 0 5 4 0 4 /A 13.3573260 .0140 13.3573400 Err .5D-04 /A -/A 10: 5 2 4 4 2 3 /A 14.1862586 .0024 14.1862610 Err .5D-04 /A -/A 11: 5 3 3 4 3 2 /A 14.4702049 .0031 14.4702080 Err .5D-04 /A -/A 12: 5 3 2 4 3 1 /A 14.5632236 -.0006 14.5632230 Err .5D-04 /A -/A 13: 5 2 3 4 2 2 /A 15.1416691 -.0101 15.1416590 Err .5D-04 /A -/A 14: 5 1 4 4 1 3 /A 15.1682594 .0116 15.1682710 Err .5D-04 /A -/A 15: 6 1 6 5 1 5 /A 15.4370823 -.0083 15.4370740 Err .5D-04 /A -/A 16: 6 0 6 5 0 5 /A 15.7277029 .0081 15.7277110 Err .5D-04 /A -/A 17: 6 2 5 5 2 4 /A 16.9198160 -.0020 16.9198140 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 17.8965450 -.0190 17.8965260 Err .5D-04 /A -/A 19: 6 1 5 5 1 4 /A 17.9752023 .0157 17.9752180 Err .5D-04 /A -/A 20: 7 0 7 6 0 6 /A 18.0812559 -.0059 18.0812500 Err .5D-04 /A -/A 21: 6 2 4 5 2 3 /A 18.3595861 -.0101 18.3595760 Err .5D-04 /A -/A 22: 3 K -1 2 K -1 /E 7.8716702 -.0262 7.8716440 Err .5D-04 /E -/E 23: 3 K 0 2 K 0 /E 8.3540321 -.0421 8.3539900 Err .5D-04 /E -/E 24: 4 K -1 3 K -1 /E 10.4242694 .0306 10.4243000 Err .5D-04 /E -/E 25: 4 K 1 3 K 1 /E 12.2229282 .0018 12.2229300 Err .5D-04 /E -/E 26: 5 K 0 4 K 0 /E 13.3534158 -.0318 13.3533840 Err .5D-04 /E -/E 27: 6 K 0 5 K 0 /E 15.7245943 -.0323 15.7245620 Err .5D-04 /E -/E 28: 6 K -1 5 K -1 /E 15.4333493 .0697 15.4334190 Err .5D-04 /E -/E 29: 7 K 0 6 K 0 /E 18.0780396 .0014 18.0780410 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 28 .0000697 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 29 .020228 .025808 Parameters and Errors BJ 1.430925898 { .000001527} BK 2.753251684 { .000057663} B- .230739466 { .000001659} DJ .295435E-6 { .024138E-6} DJK 6.701461E-6 { .284850E-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 160.234438576 { derived} V1n 4576.304485 { 1.161173} V2n .000000E-6 { fixed } rho .017580514 { derived} beta 2.630448893 { derived} gamma .000000E-6 { derived} Dpi2J -.000127692 { .000002426} F0 157.690000000 { fixed } epsil .000000E-6 { fixed } delta 2.186919834 { .000593373} Standard Deviation .024358 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.184177583 .000057952 B_x 1.661665364 .000002063 B_y 1.200186432 .000002430 Ray's kappa -.69070 F0(calc) 157.690000000 .000000000 I_alpha 3.204889784 .000000000 <(i,x) <(i,y) <(i,z) 35.3013 90.0000 125.3013 <(i,x) d<(i,y) d<(i,z) .0340 .0000 .0340 V1n_1 1.826089 kj +/- .000463 kj .436143 kcal +/- .000111 kcal 152.649065 cm +/- .0387 cm s= 12.693358 Errors of fitted linear combinations .000001527 .000057663 .000001659 .000000024 .000000285 .000002426 1.161172764 .000593373 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.177 1.000 B- -.163 .506 1.000 DJ .657 .093 -.482 1.000 DJK .388 -.315 .081 -.152 1.000 Dpi2J_ -.308 -.048 -.003 .010 -.017 1.000 V1n_1 .169 -.106 .162 -.151 -.150 -.419 1.000 delta_ -.007 .091 .487 -.360 -.162 -.401 .544 1.000 strongest correlation between 4 and 1 ( .6571) Freedom Cofreedom Matrix of linear comb. BJ .295 BK .901 .519 B- .906 .709 .446 DJ .518 .873 .810 .277 DJK .768 .968 .990 .838 .511 Dpi2J_ .902 .924 .917 .933 .987 .687 V1n_1 .962 .997 .992 .972 .953 .952 .725 delta_ .986 .996 .918 .951 .953 .947 .908 .630 minimum cofreedom between 4 and 1 ( .5180) Eigenvalues and Eigenvector Matrix of SVD-FIT .464245D-01 .635 -.048 -.235 .724 .050 -.042 -.013 -.102 .120225D+00 .574 -.115 .390 -.384 .436 -.215 .204 .283 .155128D+00 -.024 -.657 -.536 -.253 .368 .095 -.096 -.249 .249149D+00 -.004 .291 .323 .046 .516 .382 -.469 -.421 .606136D+00 -.079 .427 -.325 -.098 .241 -.760 -.146 -.197 .116589D+01 .006 -.160 -.017 .045 -.060 -.108 -.785 .584 .175425D+01 .190 -.337 .380 -.132 -.479 -.316 -.265 -.537 .390280D+01 -.473 -.382 .389 .483 .339 -.327 .147 .047 Stop - Program terminated.