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 1.407341050 BK 2.812548950 B- .222551550 DJ .243000E-6 DJK 7.820000E-6 mu_x .300000000 mu_y 1.500000000 mu_z 4.900000000 F 160.249046280 V1n 4619.154361 rho .017770892 beta 2.650654686 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 31 Data Points 31 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: .581957D-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 7.7467710 -1.5840 7.7451870 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.2409597 -2.5897 8.2383700 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 8.4471670 -3.3360 8.4438310 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 9.0814318 -4.8498 9.0765820 Err .5D-04 /A -/A 5: 4 0 4 3 0 3 /A 10.7744781 -2.7321 10.7717460 Err .5D-04 /A -/A 6: 4 2 3 3 2 2 /A 11.2216663 -4.2933 11.2173730 Err .5D-04 /A -/A 7: 4 1 3 3 1 2 /A 12.0372823 -6.1883 12.0310940 Err .5D-04 /A -/A 8: 5 1 5 4 1 4 /A 12.7696533 -2.1523 12.7675010 Err .5D-04 /A -/A 9: 5 0 5 4 0 4 /A 13.1913049 -2.5999 13.1887050 Err .5D-04 /A -/A 10: 5 2 4 4 2 3 /A 13.9613756 -5.1236 13.9562520 Err .5D-04 /A -/A 11: 5 3 3 4 3 2 /A 14.2219605 -6.0305 14.2159300 Err .5D-04 /A -/A 12: 5 3 2 4 3 1 /A 14.3022223 -6.4213 14.2958010 Err .5D-04 /A -/A 13: 5 2 3 4 2 2 /A 14.8469896 -8.0736 14.8389160 Err .5D-04 /A -/A 14: 5 1 4 4 1 3 /A 14.9203672 -7.2322 14.9131350 Err .5D-04 /A -/A 15: 6 1 6 5 1 5 /A 15.2296425 -2.2855 15.2273570 Err .5D-04 /A -/A 16: 6 0 6 5 0 5 /A 15.5380344 -2.4154 15.5356190 Err .5D-04 /A -/A 17: 6 2 5 5 2 4 /A 16.6589390 -5.8010 16.6531380 Err .5D-04 /A -/A 18: 6 3 4 5 3 3 /A 17.0871429 -7.2579 17.0798850 Err .5D-04 /A -/A 19: 7 1 7 6 1 6 /A 17.6608324 -2.3494 17.6584830 Err .5D-04 /A -/A 20: 6 1 5 5 1 4 /A 17.7005945 -7.8625 17.6927320 Err .5D-04 /A -/A 21: 7 0 7 6 0 6 /A 17.8628112 -2.3032 17.8605080 Err .5D-04 /A -/A 22: 3 K 1 2 K 1 /E 9.0582257 -4.1537 9.0540720 Err .5D-04 /E -/E 23: 4 K -2 3 K -2 /E 11.3431548 -7.6048 11.3355500 Err .5D-04 /E -/E 24: 5 K -2 4 K -2 /E 14.0430531 -9.3131 14.0337400 Err .5D-04 /E -/E 25: 4 K 0 3 K 0 /E 10.7688930 -3.0490 10.7658440 Err .5D-04 /E -/E 26: 5 K -1 4 K -1 /E 12.7683942 -2.9122 12.7654820 Err .5D-04 /E -/E 27: 5 K 0 4 K 0 /E 13.1880113 -3.3623 13.1846490 Err .5D-04 /E -/E 28: 6 K -1 5 K -1 /E 15.2271481 -3.1581 15.2239900 Err .5D-04 /E -/E 29: 6 K 0 5 K 0 /E 15.5357773 -3.2883 15.5324890 Err .5D-04 /E -/E 30: 7 K -1 6 K -1 /E 17.6579198 -3.3468 17.6545730 Err .5D-04 /E -/E 31: 7 K 0 6 K 0 /E 17.8607136 -3.3726 17.8573410 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 24 .0093131 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .834D+03 ------------------------------------------------------- Iteration : 1 Sigma: .398191D-04 Sigma/OldSigma: .006842 conv: 1 Parameters Change BJ 1.406805899 { -.000535151} BK 2.809279694 { -.003269256} B- .222026101 { -.000525449} DJ .247642E-6 { .004642E-6} DJK 7.497073E-6 { -.322927E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.255794244 { derived} V1n 4677.307611 { 58.153250} rho .017812270 { derived} beta 2.653581150 { derived} Dpi2J -.000126226 { -.000152457} F0 157.690000000 { fixed } delta 2.199930760 { .003470934} Dpi2J_1(1) -.000126226 -.000152457 120.781% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .874D+03 ------------------------------------------------------- Iteration : 2 Sigma: .341463D-04 Sigma/OldSigma: .857535 conv: 1 Parameters Change BJ 1.406806700 { .000000801} BK 2.809280868 { .000001174} B- .222026842 { .000000742} DJ .248450E-6 { .000808E-6} DJK 7.512482E-6 { .015409E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.256879058 { derived} V1n 4677.450079 { .142468} rho .017819198 { derived} beta 2.653951520 { derived} Dpi2J -.000131057 { -.000004831} F0 157.690000000 { fixed } delta 2.200356651 { .000425891} Dpi2J_1(1) -.000131057 -.000004831 3.686% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .875D+03 ------------------------------------------------------- Iteration : 3 Sigma: .341463D-04 Sigma/OldSigma:1.000000 conv: 2 Parameters Change BJ 1.406806701 { .000000001} BK 2.809280870 { .000000002} B- .222026844 { .000000002} DJ .248449E-6 { -.000001E-6} DJK 7.512386E-6 { -.000097E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.256883011 { derived} V1n 4677.455044 { .004965} rho .017819223 { derived} beta 2.653952870 { derived} Dpi2J -.000131058 { -.000000001} F0 157.690000000 { fixed } delta 2.200358204 { .000001553} DJK (1) 7.512386E-6 -.000097E-6 .001% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .875D+03 ------------------------------------------------------- Iteration : 4 Sigma: .341463D-04 Sigma/OldSigma:1.000000 conv: 3 Dpi2J_1(1) -.000131058 .000000000 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .875D+03 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 7.7451880 -.0010 7.7451870 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.2383739 -.0039 8.2383700 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 8.4438357 -.0047 8.4438310 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 9.0765879 -.0059 9.0765820 Err .5D-04 /A -/A 5: 4 0 4 3 0 3 /A 10.7717493 -.0033 10.7717460 Err .5D-04 /A -/A 6: 4 2 3 3 2 2 /A 11.2173769 -.0039 11.2173730 Err .5D-04 /A -/A 7: 4 1 3 3 1 2 /A 12.0311000 -.0060 12.0310940 Err .5D-04 /A -/A 8: 5 1 5 4 1 4 /A 12.7674992 .0018 12.7675010 Err .5D-04 /A -/A 9: 5 0 5 4 0 4 /A 13.1887074 -.0024 13.1887050 Err .5D-04 /A -/A 10: 5 2 4 4 2 3 /A 13.9562555 -.0035 13.9562520 Err .5D-04 /A -/A 11: 5 3 3 4 3 2 /A 14.2159321 -.0021 14.2159300 Err .5D-04 /A -/A 12: 5 3 2 4 3 1 /A 14.2958004 .0006 14.2958010 Err .5D-04 /A -/A 13: 5 2 3 4 2 2 /A 14.8389127 .0033 14.8389160 Err .5D-04 /A -/A 14: 5 1 4 4 1 3 /A 14.9131395 -.0045 14.9131350 Err .5D-04 /A -/A 15: 6 1 6 5 1 5 /A 15.2273527 .0043 15.2273570 Err .5D-04 /A -/A 16: 6 0 6 5 0 5 /A 15.5356185 .0005 15.5356190 Err .5D-04 /A -/A 17: 6 2 5 5 2 4 /A 16.6531392 -.0012 16.6531380 Err .5D-04 /A -/A 18: 6 3 4 5 3 3 /A 17.0798827 .0023 17.0798850 Err .5D-04 /A -/A 19: 7 1 7 6 1 6 /A 17.6584734 .0096 17.6584830 Err .5D-04 /A -/A 20: 6 1 5 5 1 4 /A 17.6927352 -.0032 17.6927320 Err .5D-04 /A -/A 21: 7 0 7 6 0 6 /A 17.8605019 .0061 17.8605080 Err .5D-04 /A -/A 22: 3 K 1 2 K 1 /E 9.0540620 .0100 9.0540720 Err .5D-04 /E -/E 23: 4 K -2 3 K -2 /E 11.3354536 .0964 11.3355500 Err .5D-04 /E -/E 24: 5 K -2 4 K -2 /E 14.0338104 -.0704 14.0337400 Err .5D-04 /E -/E 25: 4 K 0 3 K 0 /E 10.7657875 .0565 10.7658440 Err .5D-04 /E -/E 26: 5 K -1 4 K -1 /E 12.7654981 -.0161 12.7654820 Err .5D-04 /E -/E 27: 5 K 0 4 K 0 /E 13.1847169 -.0679 13.1846490 Err .5D-04 /E -/E 28: 6 K -1 5 K -1 /E 15.2240173 -.0273 15.2239900 Err .5D-04 /E -/E 29: 6 K 0 5 K 0 /E 15.5324443 .0447 15.5324890 Err .5D-04 /E -/E 30: 7 K -1 6 K -1 /E 17.6545782 -.0052 17.6545730 Err .5D-04 /E -/E 31: 7 K 0 6 K 0 /E 17.8573310 .0100 17.8573410 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 23 .0000964 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 31 .028766 .036189 Parameters and Errors BJ 1.406806701 { .000002470} BK 2.809280870 { .000092094} B- .222026844 { .000003087} DJ .248449E-6 { .033706E-6} DJK 7.512386E-6 { .370834E-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 160.256883011 { derived} V1n 4677.455044 { 3.610234} V2n .000000E-6 { fixed } rho .017819223 { derived} beta 2.653952870 { derived} gamma .000000E-6 { derived} Dpi2J -.000131058 { .000003620} F0 157.690000000 { fixed } epsil .000000E-6 { fixed } delta 2.200358204 { .001393876} Standard Deviation .034146 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.216087571 .000092732 B_x 1.628833545 .000004315 B_y 1.184779857 .000003556 Ray's kappa -.70702 F0(calc) 157.690000000 .000000000 I_alpha 3.204889784 .000000000 <(i,x) <(i,y) <(i,z) 36.0712 90.0000 126.0712 <(i,x) d<(i,y) d<(i,z) .0799 .0000 .0799 V1n_1 1.866451 kj +/- .001441 kj .445783 kcal +/- .000344 kcal 156.023084 cm +/- .1204 cm s= 12.972104 Errors of fitted linear combinations .000002470 .000092094 .000003087 .000000034 .000000371 .000003620 3.610233971 .001393876 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.246 1.000 B- .196 .387 1.000 DJ .412 .013 -.551 1.000 DJK .258 -.445 .095 -.273 1.000 Dpi2J_ -.444 -.057 -.237 .105 .029 1.000 V1n_1 .507 .163 .644 -.193 -.226 -.583 1.000 delta_ .501 .161 .643 -.210 -.207 -.615 .993 1.000 strongest correlation between 8 and 7 ( .9935) Freedom Cofreedom Matrix of linear comb. BJ .241 BK .840 .481 B- .857 .728 .330 DJ .562 .830 .728 .256 DJK .802 .937 .985 .841 .454 Dpi2J_ .851 .915 .877 .896 .977 .561 V1n_1 .909 .992 .874 .980 .957 .877 .100 delta_ .926 .993 .874 .987 .983 .859 .172 .102 minimum cofreedom between 8 and 7 ( .1722) Eigenvalues and Eigenvector Matrix of SVD-FIT .487132D-02 -.152 -.023 -.140 .056 .030 .075 -.696 -.681 .423123D-01 .624 -.102 -.268 .725 -.005 -.043 -.001 -.026 .901182D-01 .518 -.348 .229 -.411 .609 -.057 -.103 -.059 .187982D+00 -.195 -.625 -.704 -.186 -.044 -.148 .058 .116 .434399D+00 .045 .403 -.168 -.090 .090 -.857 -.207 .123 .105058D+01 .264 -.342 .352 -.175 -.717 -.310 .021 -.220 .192802D+01 -.081 -.232 .235 .150 -.089 .066 -.648 .656 .426172D+01 .451 .381 -.391 -.454 -.309 .365 -.199 .160 Stop - Program terminated.