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 1.258608900 BK 3.758038100 B- .151315600 DJ 2.393000E-6 DJK -19.240000E-6 dj -.821000E-6 mu_y 1.000000000 mu_z 5.500000000 F 161.209005505 V1n 5690.800000 rho .023331541 beta 2.867608977 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 45 Data Points 45 Splittings 0 Effective Data Points 1.8 \\ Maximal K = J = 7 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .562009D-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 7.0869373 -.3663 7.0865710 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 7.4797816 -.9456 7.4788360 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 7.5529173 -1.0603 7.5518570 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 7.9953230 -1.7250 7.9935980 Err .5D-04 /A -/A 5: 4 1 4 3 1 3 /A 9.4291092 -.2582 9.4288510 Err .5D-04 /A -/A 6: 4 0 4 3 0 3 /A 9.8907316 -1.0466 9.8896850 Err .5D-04 /A -/A 7: 4 2 3 3 2 2 /A 10.0560569 -1.3869 10.0546700 Err .5D-04 /A -/A 8: 4 2 2 3 2 1 /A 10.2349819 -1.7599 10.2332220 Err .5D-04 /A -/A 9: 4 1 3 3 1 2 /A 10.6372594 -2.4294 10.6348300 Err .5D-04 /A -/A 10: 5 1 5 4 1 4 /A 11.7559558 .0732 11.7560290 Err .5D-04 /A -/A 11: 5 0 5 4 0 4 /A 12.2394710 -.8610 12.2386100 Err .5D-04 /A -/A 12: 5 2 4 4 2 3 /A 12.5468087 -1.6657 12.5451430 Err .5D-04 /A -/A 13: 5 3 3 4 3 2 /A 12.6442888 -1.9058 12.6423830 Err .5D-04 /A -/A 14: 5 2 3 4 2 2 /A 12.8938313 -2.5783 12.8912530 Err .5D-04 /A -/A 15: 5 1 4 4 1 3 /A 13.2572025 -3.1975 13.2540050 Err .5D-04 /A -/A 16: 6 1 6 5 1 5 /A 14.0658823 .7087 14.0665910 Err .5D-04 /A -/A 17: 6 0 6 5 0 5 /A 14.5255892 -.2482 14.5253410 Err .5D-04 /A -/A 18: 6 2 5 5 2 4 /A 15.0221884 -1.8574 15.0203310 Err .5D-04 /A -/A 19: 6 3 3 5 3 2 /A 15.2258088 -2.5388 15.2232700 Err .5D-04 /A -/A 20: 6 2 4 5 2 3 /A 15.5991902 -3.7342 15.5954560 Err .5D-04 /A -/A 21: 6 1 5 5 1 4 /A 15.8470184 -3.9814 15.8430370 Err .5D-04 /A -/A 22: 7 1 7 6 1 6 /A 16.3584624 1.7376 16.3602000 Err .5D-04 /A -/A 23: 7 0 7 6 0 6 /A 16.7597613 .8987 16.7606600 Err .5D-04 /A -/A 24: 7 2 6 6 2 5 /A 17.4793813 -1.9023 17.4774790 Err .5D-04 /A -/A 25: 7 2 5 6 2 4 /A 18.3367655 -5.2675 18.3314980 Err .5D-04 /A -/A 26: 7 1 6 6 1 5 /A 18.3970620 -4.6730 18.3923890 Err .5D-04 /A -/A 27: 3 K -1 2 K -1 /E 7.1006422 4.9298 7.1055720 Err .5D-04 /E -/E 28: 3 K 1 2 K 1 /E 7.9788175 -7.0335 7.9717840 Err .5D-04 /E -/E 29: 4 K -1 3 K -1 /E 9.4339286 2.0234 9.4359520 Err .5D-04 /E -/E 30: 4 K -2 3 K -2 /E 10.1223085 2.0915 10.1244000 Err .5D-04 /E -/E 31: 4 K 2 3 K 2 /E 10.1647517 -5.2217 10.1595300 Err .5D-04 /E -/E 32: 4 K 1 3 K 1 /E 10.6281447 -4.8947 10.6232500 Err .5D-04 /E -/E 33: 3 K 0 2 K 0 /E 7.4772530 -1.2670 7.4759860 Err .5D-04 /E -/E 34: 4 K 0 3 K 0 /E 9.8880351 -1.3601 9.8866750 Err .5D-04 /E -/E 35: 5 K -1 4 K -1 /E 11.7575163 1.1837 11.7587000 Err .5D-04 /E -/E 36: 5 K 0 4 K 0 /E 12.2368608 -1.1608 12.2357000 Err .5D-04 /E -/E 37: 5 K -2 4 K -2 /E 12.6258931 9.3469 12.6352400 Err .5D-04 /E -/E 38: 5 K -3 4 K -3 /E 12.6498171 -2.0671 12.6477500 Err .5D-04 /E -/E 39: 5 K 2 4 K 2 /E 12.8097452 -13.5452 12.7962000 Err .5D-04 /E -/E 40: 5 K 1 4 K 1 /E 13.2497143 -4.8543 13.2448600 Err .5D-04 /E -/E 41: 6 K -1 5 K -1 /E 14.0659587 1.2813 14.0672400 Err .5D-04 /E -/E 42: 6 K 0 5 K 0 /E 14.5231690 -.5790 14.5225900 Err .5D-04 /E -/E 43: 6 K -2 5 K -2 /E 15.0798568 13.3332 15.0931900 Err .5D-04 /E -/E 44: 6 K 2 5 K 2 /E 15.5354031 -18.7931 15.5166100 Err .5D-04 /E -/E 45: 6 K 1 5 K 1 /E 15.8394826 -5.2226 15.8342600 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 44 .0187931 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .277D+03 ------------------------------------------------------- Iteration : 1 Sigma: .192773D-03 Sigma/OldSigma: .034301 conv: 1 Parameters Change BJ 1.258422695 { -.000186205} BK 3.751429070 { -.006609030} B- .151088164 { -.000227436} DJ 2.378064E-6 { -.014936E-6} DJK -19.102350E-6 { .137650E-6} dj .577776E-6 { 1.398776E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.348279392 { derived} V1n 5455.240582 { -235.559418} rho .024047277 { derived} beta 2.886595032 { derived} F0 157.929000000 { fixed } delta 2.394321431 { .038131431} dj (1) .577776E-6 1.398776E-6 242.097% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .242D+03 ------------------------------------------------------- Iteration : 2 Sigma: .504239D-04 Sigma/OldSigma: .261571 conv: 1 Parameters Change BJ 1.258425640 { .000002945} BK 3.752350853 { .000921783} B- .151137138 { .000048974} DJ 2.391544E-6 { .013480E-6} DJK -18.565166E-6 { .537184E-6} dj .819248E-6 { .241473E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.347161680 { derived} V1n 5462.960575 { 7.719993} rho .024042967 { derived} beta 2.886413922 { derived} F0 157.929000000 { fixed } delta 2.393877968 { -.000443463} dj (1) .819248E-6 .241473E-6 29.475% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .244D+03 ------------------------------------------------------- Iteration : 3 Sigma: .500455D-04 Sigma/OldSigma: .992495 conv: 1 Parameters Change BJ 1.258425641 { .000000001} BK 3.752351350 { .000000497} B- .151137199 { .000000061} DJ 2.391563E-6 { .000018E-6} DJK -18.565249E-6 { -.000082E-6} dj .819569E-6 { .000321E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.347032999 { derived} V1n 5463.262940 { .302364} rho .024042308 { derived} beta 2.886397076 { derived} F0 157.929000000 { fixed } delta 2.393843554 { -.000034414} dj (1) .819569E-6 .000321E-6 .039% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .244D+03 ------------------------------------------------------- Iteration : 4 Sigma: .500455D-04 Sigma/OldSigma:1.000000 conv: 2 DJK (1) -18.565258E-6 -.000009E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-05 cond.no: .244D+03 ------------------------------------------------------- Iteration : 5 Sigma: .500455D-04 Sigma/OldSigma:1.000000 conv: 3 Parameters Change BJ 1.258425641 { .000000000} BK 3.752351351 { .000000002} B- .151137199 { .000000000} DJ 2.391562E-6 { .000000E-6} DJK -18.565258E-6 { -.000009E-6} dj .819569E-6 { .000000E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.347033375 { derived} V1n 5463.263392 { .000452} rho .024042310 { derived} beta 2.886397126 { derived} F0 157.929000000 { fixed } delta 2.393843654 { .000000100} DJK (1) -18.565258E-6 -.000009E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-05 cond.no: .244D+03 ######################################################### End at Cycle 5 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 /A 7.0865917 -.0207 7.0865710 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 7.4788500 -.0140 7.4788360 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 7.5518544 .0026 7.5518570 Err .5D-04 /A -/A 4: 3 1 2 2 1 1 /A 7.9936026 -.0046 7.9935980 Err .5D-04 /A -/A 5: 4 1 4 3 1 3 /A 9.4288774 -.0264 9.4288510 Err .5D-04 /A -/A 6: 4 0 4 3 0 3 /A 9.8896982 -.0132 9.8896850 Err .5D-04 /A -/A 7: 4 2 3 3 2 2 /A 10.0546664 .0036 10.0546700 Err .5D-04 /A -/A 8: 4 2 2 3 2 1 /A 10.2332302 -.0082 10.2332220 Err .5D-04 /A -/A 9: 4 1 3 3 1 2 /A 10.6348349 -.0049 10.6348300 Err .5D-04 /A -/A 10: 5 1 5 4 1 4 /A 11.7560604 -.0314 11.7560290 Err .5D-04 /A -/A 11: 5 0 5 4 0 4 /A 12.2386190 -.0090 12.2386100 Err .5D-04 /A -/A 12: 5 2 4 4 2 3 /A 12.5451368 .0062 12.5451430 Err .5D-04 /A -/A 13: 5 3 3 4 3 2 /A 12.6423393 .0437 12.6423830 Err .5D-04 /A -/A 14: 5 2 3 4 2 2 /A 12.8912690 -.0160 12.8912530 Err .5D-04 /A -/A 15: 5 1 4 4 1 3 /A 13.2540074 -.0024 13.2540050 Err .5D-04 /A -/A 16: 6 1 6 5 1 5 /A 14.0666268 -.0358 14.0665910 Err .5D-04 /A -/A 17: 6 0 6 5 0 5 /A 14.5253437 -.0027 14.5253410 Err .5D-04 /A -/A 18: 6 2 5 5 2 4 /A 15.0203220 .0090 15.0203310 Err .5D-04 /A -/A 19: 6 3 3 5 3 2 /A 15.2232245 .0455 15.2232700 Err .5D-04 /A -/A 20: 6 2 4 5 2 3 /A 15.5954816 -.0256 15.5954560 Err .5D-04 /A -/A 21: 6 1 5 5 1 4 /A 15.8430352 .0018 15.8430370 Err .5D-04 /A -/A 22: 7 1 7 6 1 6 /A 16.3602392 -.0392 16.3602000 Err .5D-04 /A -/A 23: 7 0 7 6 0 6 /A 16.7606578 .0022 16.7606600 Err .5D-04 /A -/A 24: 7 2 6 6 2 5 /A 17.4774652 .0138 17.4774790 Err .5D-04 /A -/A 25: 7 2 5 6 2 4 /A 18.3315291 -.0311 18.3314980 Err .5D-04 /A -/A 26: 7 1 6 6 1 5 /A 18.3923773 .0117 18.3923890 Err .5D-04 /A -/A 27: 3 K -1 2 K -1 /E 7.1055696 .0024 7.1055720 Err .5D-04 /E -/E 28: 3 K 1 2 K 1 /E 7.9717309 .0531 7.9717840 Err .5D-04 /E -/E 29: 4 K -1 3 K -1 /E 9.4359281 .0239 9.4359520 Err .5D-04 /E -/E 30: 4 K -2 3 K -2 /E 10.1244140 -.0140 10.1244000 Err .5D-04 /E -/E 31: 4 K 2 3 K 2 /E 10.1594467 .0833 10.1595300 Err .5D-04 /E -/E 32: 4 K 1 3 K 1 /E 10.6232248 .0252 10.6232500 Err .5D-04 /E -/E 33: 3 K 0 2 K 0 /E 7.4760040 -.0180 7.4759860 Err .5D-04 /E -/E 34: 4 K 0 3 K 0 /E 9.8866631 .0119 9.8866750 Err .5D-04 /E -/E 35: 5 K -1 4 K -1 /E 11.7586708 .0292 11.7587000 Err .5D-04 /E -/E 36: 5 K 0 4 K 0 /E 12.2356676 .0324 12.2357000 Err .5D-04 /E -/E 37: 5 K -2 4 K -2 /E 12.6352241 .0159 12.6352400 Err .5D-04 /E -/E 38: 5 K -3 4 K -3 /E 12.6479362 -.1862 12.6477500 Err .5D-04 /E -/E 39: 5 K 2 4 K 2 /E 12.7961476 .0524 12.7962000 Err .5D-04 /E -/E 40: 5 K 1 4 K 1 /E 13.2449842 -.1242 13.2448600 Err .5D-04 /E -/E 41: 6 K -1 5 K -1 /E 14.0672164 .0236 14.0672400 Err .5D-04 /E -/E 42: 6 K 0 5 K 0 /E 14.5225792 .0108 14.5225900 Err .5D-04 /E -/E 43: 6 K -2 5 K -2 /E 15.0930956 .0944 15.0931900 Err .5D-04 /E -/E 44: 6 K 2 5 K 2 /E 15.5165658 .0442 15.5166100 Err .5D-04 /E -/E 45: 6 K 1 5 K 1 /E 15.8342721 -.0121 15.8342600 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 38 .0001862 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 45 .044762 .052720 Parameters and Errors BJ 1.258425641 { .000002327} BK 3.752351350 { .000206379} B- .151137199 { .000005935} DJ 2.391563E-6 { .032823E-6} DJK -18.565249E-6 { .404805E-6} DK .000000E-6 { fixed } dj .819569E-6 { .041816E-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 161.347032999 { derived} V1n 5463.262940 { 3.078699} V2n .000000E-6 { fixed } rho .024042308 { derived} beta 2.886397076 { derived} gamma .000000E-6 { derived} F0 157.929000000 { fixed } epsil .000000E-6 { fixed } delta 2.393843554 { .001700704} Standard Deviation .050045 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 5.010776991 .000206709 B_x 1.409562840 .000006739 B_y 1.107288442 .000005988 Ray's kappa -.84513 F0(calc) 157.929000000 .000000000 I_alpha 3.200039701 .000000000 <(i,x) <(i,y) <(i,z) 47.1571 90.0000 137.1571 <(i,x) d<(i,y) d<(i,z) .0974 .0000 .0974 V1n_1 2.180013 kj +/- .001228 kj .520674 kcal +/- .000293 kcal 182.234810 cm +/- .1027 cm s= 15.049033 Errors of fitted linear combinations .000002327 .000206379 .000005935 .000000033 .000000405 .000000042 3.078699492 .001700704 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.136 1.000 B- .173 .245 1.000 DJ .788 .188 .073 1.000 DJK .423 -.428 .166 -.086 1.000 dj .185 .055 .916 .106 .155 1.000 V1n_1 -.132 -.107 .013 -.280 -.110 -.053 1.000 delta_ -.107 -.142 .071 -.287 -.061 -.002 .983 1.000 strongest correlation between 8 and 7 ( .9834) Freedom Cofreedom Matrix of linear comb. BJ .315 BK .977 .630 B- .985 .847 .288 DJ .466 .968 .989 .330 DJK .776 .946 .990 .840 .530 dj .986 .897 .369 .989 .992 .318 V1n_1 .995 .980 .981 .980 .996 .992 .161 delta_ .997 .974 .973 .978 .999 .989 .187 .158 minimum cofreedom between 8 and 7 ( .1870) Eigenvalues and Eigenvector Matrix of SVD-FIT .126917D-01 -.061 -.023 .014 -.115 -.020 -.012 .694 .707 .441322D-01 -.342 -.041 -.668 -.245 -.100 -.599 .002 -.073 .665776D-01 .658 -.054 -.321 .605 .058 -.280 .093 .066 .173594D+00 -.277 .478 .071 .436 -.699 -.009 .089 -.045 .521809D+00 .126 .717 .304 -.160 .378 -.457 .010 -.005 .159668D+01 .037 -.227 .305 -.015 -.254 -.367 -.590 .553 .249308D+01 -.493 .141 -.215 .478 .513 .191 -.255 .312 .309144D+01 .330 .426 -.462 -.339 -.161 .427 -.297 .291 Stop - Program terminated.