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 1.487040850 BK 2.751295150 B- .246725850 DJ .189000E-6 DJK 7.480000E-6 mu_x .300000000 mu_y 1.500000000 mu_z 4.900000000 F 160.357127169 V1n 4654.506000 rho .018286507 beta 2.637635745 Dpi2J -.000115000 F0 157.690000000 delta 2.209030000 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 33 Data Points 33 Splittings 0 Effective Data Points 1.3 \\ Maximal K = J = 6 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .574888D-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 8.1449099 -1.7149 8.1431950 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.6685022 -2.7409 8.6657613 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 8.9256830 -3.6370 8.9220460 Err .5D-04 /A -/A 4: 3 2 1 2 2 0 /A 9.1830499 -4.5402 9.1785097 Err .5D-04 /A -/A 5: 3 1 2 2 1 1 /A 9.6232457 -5.2706 9.6179751 Err .5D-04 /A -/A 6: 4 1 4 3 1 3 /A 10.7944967 -2.0656 10.7924311 Err .5D-04 /A -/A 7: 4 0 4 3 0 3 /A 11.2998704 -2.8292 11.2970412 Err .5D-04 /A -/A 8: 4 2 3 3 2 2 /A 11.8491554 -4.6637 11.8444917 Err .5D-04 /A -/A 9: 4 3 2 3 3 1 /A 12.0178645 -5.2374 12.0126271 Err .5D-04 /A -/A 10: 4 3 1 3 3 0 /A 12.0510693 -5.3942 12.0456751 Err .5D-04 /A -/A 11: 4 1 3 3 1 2 /A 12.7398723 -6.6832 12.7331891 Err .5D-04 /A -/A 12: 5 0 5 4 0 4 /A 13.8051495 -2.6621 13.8024874 Err .5D-04 /A -/A 13: 5 3 3 4 3 2 /A 15.0506020 -6.6130 15.0439890 Err .5D-04 /A -/A 14: 5 3 2 4 3 1 /A 15.1638433 -7.1405 15.1567028 Err .5D-04 /A -/A 15: 5 1 4 4 1 3 /A 15.7621602 -7.7278 15.7544324 Err .5D-04 /A -/A 16: 6 1 6 5 1 5 /A 15.9714384 -2.4148 15.9690236 Err .5D-04 /A -/A 17: 6 0 6 5 0 5 /A 16.2473225 -2.4902 16.2448323 Err .5D-04 /A -/A 18: 6 2 5 5 2 4 /A 17.5569118 -6.2293 17.5506825 Err .5D-04 /A -/A 19: 6 3 4 5 3 3 /A 18.0800719 -7.9389 18.0721330 Err .5D-04 /A -/A 20: 3 K -1 2 K -1 /E 8.1548577 -1.6339 8.1532238 Err .5D-04 /E -/E 21: 3 K 0 2 K 0 /E 8.6599772 -2.8469 8.6571303 Err .5D-04 /E -/E 22: 3 K 1 2 K 1 /E 9.5993052 -5.2507 9.5940545 Err .5D-04 /E -/E 23: 4 K -1 3 K -1 /E 10.7951754 -2.0053 10.7931701 Err .5D-04 /E -/E 24: 4 K 0 3 K 0 /E 11.2941577 -2.9476 11.2912101 Err .5D-04 /E -/E 25: 4 K -2 3 K -2 /E 11.9743575 -4.2517 11.9701058 Err .5D-04 /E -/E 26: 4 K 3 3 K 3 /E 12.0239791 -5.2151 12.0187640 Err .5D-04 /E -/E 27: 4 K 1 3 K 1 /E 12.7160621 -6.8235 12.7092386 Err .5D-04 /E -/E 28: 5 K 0 4 K 0 /E 13.8014039 -2.7672 13.7986367 Err .5D-04 /E -/E 29: 5 K 3 4 K 3 /E 15.0959316 -6.8143 15.0891173 Err .5D-04 /E -/E 30: 5 K 1 4 K 1 /E 15.7360010 -8.0487 15.7279523 Err .5D-04 /E -/E 31: 6 K -1 5 K -1 /E 15.9678119 -2.4080 15.9654039 Err .5D-04 /E -/E 32: 6 K 0 5 K 0 /E 16.2441520 -2.6497 16.2415023 Err .5D-04 /E -/E 33: 6 K -2 5 K -2 /E 17.5812376 -5.9948 17.5752428 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 30 .0080487 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .114D+03 ------------------------------------------------------- Iteration : 1 Sigma: .728843D-04 Sigma/OldSigma: .012678 conv: 1 Parameters Change BJ 1.486435833 { -.000605017} BK 2.747493549 { -.003801601} B- .246125575 { -.000600275} DJ .234123E-6 { .045123E-6} DJK 7.252248E-6 { -.227752E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.353928852 { derived} V1n 4648.174339 { -6.331661} rho .018264029 { derived} beta 2.637212424 { derived} Dpi2J -.000113508 { .000001492} F0 157.690000000 { fixed } delta 2.208716132 { -.000313868} DJ (1) .234123E-6 .045123E-6 19.273% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .113D+03 ------------------------------------------------------- Iteration : 2 Sigma: .649783D-04 Sigma/OldSigma: .891527 conv: 1 Parameters Change BJ 1.486436247 { .000000414} BK 2.747496091 { .000002541} B- .246125874 { .000000298} DJ .233253E-6 { -.000870E-6} DJK 7.278489E-6 { .026242E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.354096962 { derived} V1n 4646.499650 { -1.674689} rho .018265098 { derived} beta 2.637272054 { derived} Dpi2J -.000114160 { -.000000652} F0 157.690000000 { fixed } delta 2.208783427 { .000067295} Dpi2J_1(1) -.000114160 -.000000652 .571% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .113D+03 ------------------------------------------------------- Iteration : 3 Sigma: .649783D-04 Sigma/OldSigma:1.000000 conv: 2 Parameters Change BJ 1.486436247 { .000000000} BK 2.747496082 { -.000000009} B- .246125876 { .000000002} DJ .233249E-6 { -.000004E-6} DJK 7.278916E-6 { .000427E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.354092721 { derived} V1n 4646.498546 { -.001104} rho .018265072 { derived} beta 2.637270538 { derived} Dpi2J -.000114150 { .000000009} F0 157.690000000 { fixed } delta 2.208781714 { -.000001713} Dpi2J_1(1) -.000114150 .000000009 .008% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .113D+03 ------------------------------------------------------- Iteration : 4 Sigma: .649783D-04 Sigma/OldSigma:1.000000 conv: 3 Parameters Change BJ 1.486436247 { .000000000} BK 2.747496082 { .000000000} B- .246125876 { .000000000} DJ .233249E-6 { .000000E-6} DJK 7.278916E-6 { .000000E-6} mu_x .300000000 { fixed } mu_y 1.500000000 { fixed } mu_z 4.900000000 { fixed } F 160.354092731 { derived} V1n 4646.498550 { .000004} rho .018265072 { derived} beta 2.637270542 { derived} Dpi2J -.000114150 { .000000000} F0 157.690000000 { fixed } delta 2.208781718 { .000000004} Dpi2J_1(1) -.000114150 .000000000 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .113D+03 ######################################################### 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 8.1432168 -.0218 8.1431950 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 8.6657544 .0069 8.6657613 Err .5D-04 /A -/A 3: 3 2 2 2 2 1 /A 8.9220683 -.0223 8.9220460 Err .5D-04 /A -/A 4: 3 2 1 2 2 0 /A 9.1785633 -.0536 9.1785097 Err .5D-04 /A -/A 5: 3 1 2 2 1 1 /A 9.6179911 -.0160 9.6179751 Err .5D-04 /A -/A 6: 4 1 4 3 1 3 /A 10.7924484 -.0173 10.7924311 Err .5D-04 /A -/A 7: 4 0 4 3 0 3 /A 11.2970039 .0373 11.2970412 Err .5D-04 /A -/A 8: 4 2 3 3 2 2 /A 11.8445095 -.0178 11.8444917 Err .5D-04 /A -/A 9: 4 3 2 3 3 1 /A 12.0126580 -.0309 12.0126271 Err .5D-04 /A -/A 10: 4 3 1 3 3 0 /A 12.0457144 -.0393 12.0456751 Err .5D-04 /A -/A 11: 4 1 3 3 1 2 /A 12.7331901 -.0010 12.7331891 Err .5D-04 /A -/A 12: 5 0 5 4 0 4 /A 13.8024217 .0657 13.8024874 Err .5D-04 /A -/A 13: 5 3 3 4 3 2 /A 15.0440188 -.0298 15.0439890 Err .5D-04 /A -/A 14: 5 3 2 4 3 1 /A 15.1567603 -.0575 15.1567028 Err .5D-04 /A -/A 15: 5 1 4 4 1 3 /A 15.7543976 .0348 15.7544324 Err .5D-04 /A -/A 16: 6 1 6 5 1 5 /A 15.9690120 .0116 15.9690236 Err .5D-04 /A -/A 17: 6 0 6 5 0 5 /A 16.2447505 .0818 16.2448323 Err .5D-04 /A -/A 18: 6 2 5 5 2 4 /A 17.5506607 .0218 17.5506825 Err .5D-04 /A -/A 19: 6 3 4 5 3 3 /A 18.0721512 -.0182 18.0721330 Err .5D-04 /A -/A 20: 3 K -1 2 K -1 /E 8.1532653 -.0415 8.1532238 Err .5D-04 /E -/E 21: 3 K 0 2 K 0 /E 8.6571702 -.0399 8.6571303 Err .5D-04 /E -/E 22: 3 K 1 2 K 1 /E 9.5938963 .1582 9.5940545 Err .5D-04 /E -/E 23: 4 K -1 3 K -1 /E 10.7931529 .0172 10.7931701 Err .5D-04 /E -/E 24: 4 K 0 3 K 0 /E 11.2912636 -.0535 11.2912101 Err .5D-04 /E -/E 25: 4 K -2 3 K -2 /E 11.9700502 .0556 11.9701058 Err .5D-04 /E -/E 26: 4 K 3 3 K 3 /E 12.0186717 .0923 12.0187640 Err .5D-04 /E -/E 27: 4 K 1 3 K 1 /E 12.7092288 .0098 12.7092386 Err .5D-04 /E -/E 28: 5 K 0 4 K 0 /E 13.7986726 -.0359 13.7986367 Err .5D-04 /E -/E 29: 5 K 3 4 K 3 /E 15.0890165 .1008 15.0891173 Err .5D-04 /E -/E 30: 5 K 1 4 K 1 /E 15.7280624 -.1101 15.7279523 Err .5D-04 /E -/E 31: 6 K -1 5 K -1 /E 15.9653789 .0250 15.9654039 Err .5D-04 /E -/E 32: 6 K 0 5 K 0 /E 16.2415854 -.0831 16.2415023 Err .5D-04 /E -/E 33: 6 K -2 5 K -2 /E 17.5752748 -.0320 17.5752428 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 22 .0001582 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 33 .055414 .068847 Parameters and Errors BJ 1.486436247 { .000004289} BK 2.747496082 { .000213121} B- .246125876 { .000004668} DJ .233249E-6 { .082608E-6} DJK 7.278916E-6 { .790361E-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 160.354092721 { derived} V1n 4646.498546 { 2.490176} V2n .000000E-6 { fixed } rho .018265072 { derived} beta 2.637270538 { derived} gamma .000000E-6 { derived} Dpi2J -.000114150 { .000007457} F0 157.690000000 { fixed } epsil .000000E-6 { fixed } delta 2.208781714 { .001076093} Standard Deviation .064978 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.233932329 .000214862 B_x 1.732562123 .000006050 B_y 1.240310371 .000006616 Ray's kappa -.67113 F0(calc) 157.690000000 .000000000 I_alpha 3.204889784 .000000000 <(i,x) <(i,y) <(i,z) 36.5539 90.0000 126.5539 <(i,x) d<(i,y) d<(i,z) .0617 .0000 .0617 V1n_1 1.854098 kj +/- .000994 kj .442833 kcal +/- .000237 kcal 154.990487 cm +/- .0831 cm s= 12.878439 Errors of fitted linear combinations .000004289 .000213121 .000004668 .000000083 .000000790 .000007457 2.490175735 .001076093 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.397 1.000 B- -.090 .250 1.000 DJ .414 .364 -.392 1.000 DJK .405 -.648 .351 -.528 1.000 Dpi2J_ -.300 -.018 .211 -.084 .179 1.000 V1n_1 .139 -.039 -.328 .112 -.316 -.685 1.000 delta_ .143 -.015 -.291 .109 -.305 -.734 .951 1.000 strongest correlation between 8 and 7 ( .9508) Freedom Cofreedom Matrix of linear comb. BJ .292 BK .867 .426 B- .932 .789 .555 DJ .573 .858 .867 .282 DJK .778 .873 .967 .768 .335 Dpi2J_ .849 .936 .946 .888 .950 .503 V1n_1 .984 .999 .967 .986 .960 .848 .295 delta_ .988 .997 .973 .991 .974 .792 .375 .283 minimum cofreedom between 8 and 7 ( .3749) Eigenvalues and Eigenvector Matrix of SVD-FIT .347956D-01 -.163 -.054 .149 -.292 .281 .273 -.582 -.609 .573116D-01 .497 -.451 .041 -.364 .592 -.123 .153 .164 .619215D-01 -.630 .007 .080 -.689 -.037 -.055 .237 .250 .234779D+00 -.207 -.620 -.699 .070 -.144 .227 .025 -.082 .563714D+00 .070 .041 -.306 -.190 -.172 -.841 -.319 -.157 .135167D+01 .226 -.469 .489 -.164 -.648 -.004 .076 -.194 .175986D+01 -.121 -.255 .185 .141 -.027 .012 -.660 .655 .393595D+01 .465 .351 -.337 -.469 -.314 .386 -.196 .201 Stop - Program terminated.