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: Fri Nov 15 13:51:02 1996 Type help now for the list of parameters : 2-Methylthiazol, global int. rot. Fit with hfs splittings nzyk 100 print 4 eval 0 dfreq 1 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 2 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 .4000000D+00 freq_h .2000000D+02 limit .1000000D-04 temp .2730000D+03 \ writing deviation of frequencies in file dfreq.out 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 2.659116179 BK 2.682994459 B- .606817741 chi_z .000525936 chi_- -.005305418 chi_xz -.002284434 \F 163.190696251 V1n 1035.209132 \rho .033816685 \beta .047537174 F0 157.674631311 delta .077659012 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 chi_z 1.00 fit .1D+00 .1D+01 chi_- 1.00 fit .1D+00 .1D+01 chi_xz 1.00 dqu .1D+00 .1D+01 F0_1 1.00 dqu .1D+00 .1D+01 delta_1 1.00 dqu .1D+00 .1D+01 V1n_1 1.00 /A S 0 /E S 1 V 0 ndata 61 Data Points 60 Splittings 44 Effective Data Points 60.0 Mean Experimental Splitting: .000578 squared: .000695 \ Maximal K = J = 4 \ B= 1 adj= 25 \ (1) calculate torsional integrals \ (32)use torsional integrals in rigid rotor H_rr Sigma: .168370D-02 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ F F Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 F 4 2 /A 7.5427590 .0244 7.5427834 Err .1D-04 /A -/A 2: 1 1 1 0 0 0 F 2 2 /A -.0008789 -.0005 -.0008794 Err .1D-04 # -1 /A -/A 3: 1 1 1 0 0 0 F 0 2 /A .0013191 -.0028 .0013163 Err .1D-04 # -2 /A -/A 4: 1 1 1 0 0 0 F -1 -1 /A 7.5426125 --- --- --- /A -/A 5: 2 1 2 1 0 1 F 6 4 /A 11.6474669 .0156 11.6474825 Err .1D-04 /A -/A 6: 2 1 2 1 0 1 F 4 2 /A -.0009301 .0007 -.0009294 Err .1D-04 # -1 /A -/A 7: 2 1 2 1 0 1 F 2 0 /A .0006705 -.0001 .0006704 Err .1D-04 # -2 /A -/A 8: 2 1 2 1 0 1 F 4 4 /A -.0007681 .0025 -.0007656 Err .1D-04 # -3 /A -/A 9: 2 1 2 1 0 1 F 2 2 /A .0002647 .0017 .0002664 Err .1D-04 # -4 /A -/A 10: 2 K 2 1 K 1 F 6 4 /E 11.6022859 2.2132 11.6044991 Err .1D-04 /E -/E 11: 2 K 2 1 K 1 F 4 2 /E -.0004183 -.0024 -.0004207 Err .1D-04 # -1 /E -/E 12: 2 K 2 1 K 1 F 2 0 /E .0000352 -.0019 .0000333 Err .1D-04 # -2 /E -/E 13: 2 K 2 1 K 1 F 4 4 /E -.0006276 -.0015 -.0006291 Err .1D-04 # -3 /E -/E 14: 2 K 2 1 K 1 F 2 2 /E .0005581 -.0030 .0005551 Err .1D-04 # -4 /E -/E 15: 2 2 1 2 1 2 F 6 6 /A 10.3135550 .0488 10.3136038 Err .1D-04 /A -/A 16: 2 2 1 2 1 2 F 4 4 /A .0005944 -.0015 .0005929 Err .1D-04 # -1 /A -/A 17: 2 2 1 2 1 2 F 2 2 /A -.0003302 -.0031 -.0003333 Err .1D-04 # -2 /A -/A 18: 2 2 1 2 1 2 F 4 6 /A -.0001736 -.0013 -.0001749 Err .1D-04 # -3 /A -/A 19: 2 2 1 2 1 2 F 2 4 /A .0008646 -.0036 .0008610 Err .1D-04 # -4 /A -/A 20: 2 2 1 2 1 2 F 6 4 /A .0007681 .0043 .0007724 Err .1D-04 # -5 /A -/A 21: 2 K -1 2 K 2 F 6 6 /E 11.8339862 1.6643 11.8356505 Err .1D-04 /E -/E 22: 2 K -1 2 K 2 F 4 4 /E .0009683 -.0019 .0009664 Err .1D-04 # -1 /E -/E 23: 2 K -1 2 K 2 F 2 2 /E -.0005380 -.0002 -.0005382 Err .1D-04 # -2 /E -/E 24: 2 K -1 2 K 2 F 4 6 /E .0003407 -.0040 .0003367 Err .1D-04 # -3 /E -/E 25: 2 K -1 2 K 2 F 2 4 /E .0004383 .0002 .0004385 Err .1D-04 # -4 /E -/E 26: 2 K -1 2 K 2 F 6 4 /E .0006276 -.0001 .0006275 Err .1D-04 # -5 /E -/E 27: 2 0 2 1 1 1 F 6 4 /A 8.0351434 -.0278 8.0351156 Err .1D-04 /A -/A 28: 2 0 2 1 1 1 F 4 2 /A .0006980 .0151 .0007131 Err .1D-04 # -1 /A -/A 29: 2 0 2 1 1 1 F 2 0 /A -.0012187 .0175 -.0012012 Err .1D-04 # -2 /A -/A 30: 2 0 2 1 1 1 F 4 4 /A -.0001809 .0119 -.0001690 Err .1D-04 # -3 /A -/A 31: 2 0 2 1 1 1 F 2 2 /A .0009792 .0311 .0010103 Err .1D-04 # -4 /A -/A 32: 3 1 2 3 0 3 F 8 8 /A 7.8833265 .0045 7.8833310 Err .1D-04 /A -/A 33: 3 1 2 3 0 3 F 6 6 /A .0014379 -.0009 .0014370 Err .1D-04 # -1 /A -/A 34: 3 1 2 3 0 3 F 4 4 /A -.0005033 .0150 -.0004883 Err .1D-04 # -2 /A -/A 35: 3 2 2 3 1 3 F 8 8 /A 12.3428450 .0158 12.3428608 Err .1D-04 /A -/A 36: 3 2 2 3 1 3 F 6 6 /A .0008481 .0002 .0008483 Err .1D-04 # -1 /A -/A 37: 3 2 2 3 1 3 F 4 4 /A -.0002968 .0022 -.0002946 Err .1D-04 # -2 /A -/A 38: 3 K 3 3 K 2 F 8 8 /E 10.3015021 8.3456 10.3098477 Err .1D-04 /E -/E 39: 3 K 3 3 K 2 F 6 6 /E .0008530 .0010 .0008540 Err .1D-04 # -1 /E -/E 40: 3 K 3 3 K 2 F 4 4 /E -.0002985 -.0033 -.0003018 Err .1D-04 # -2 /E -/E 41: 3 K -1 3 K 0 F 8 8 /E 7.6571036 2.4858 7.6595894 Err .1D-04 /E -/E 42: 3 K -1 3 K 0 F 6 6 /E -.0000499 -.0004 -.0000503 Err .1D-04 # -1 /E -/E 43: 3 K -1 3 K 0 F 4 4 /E .0000175 .0013 .0000188 Err .1D-04 # -2 /E -/E 44: 4 2 2 4 1 3 F 10 10 /A 7.7084280 -.0336 7.7083944 Err .1D-04 /A -/A 45: 4 2 2 4 1 3 F 8 8 /A .0003899 -.0012 .0003887 Err .1D-04 # -1 /A -/A 46: 4 2 2 4 1 3 F 6 6 /A -.0001003 -.0012 -.0001015 Err .1D-04 # -2 /A -/A 47: 4 K -1 4 K 0 F 10 10 /E 7.9068030 1.9269 7.9087299 Err .1D-04 /E -/E 48: 4 K -1 4 K 0 F 8 8 /E .0004397 -.0005 .0004392 Err .1D-04 # -1 /E -/E 49: 4 K -1 4 K 0 F 6 6 /E -.0001130 -.0004 -.0001134 Err .1D-04 # -2 /E -/E 50: 4 3 1 4 2 2 F 10 10 /A 11.4657740 -.0363 11.4657377 Err .1D-04 /A -/A 51: 4 3 1 4 2 2 F 8 8 /A -.0006417 -.0009 -.0006426 Err .1D-04 # -1 /A -/A 52: 4 3 1 4 2 2 F 6 6 /A .0001650 .0035 .0001685 Err .1D-04 # -2 /A -/A 53: 4 K -2 4 K -1 F 10 10 /E 12.8321972 7.3468 12.8395440 Err .1D-04 /E -/E 54: 4 K -2 4 K -1 F 8 8 /E -.0004553 -.0013 -.0004566 Err .1D-04 # -1 /E -/E 55: 4 K -2 4 K -1 F 6 6 /E .0001171 -.0071 .0001100 Err .1D-04 # -2 /E -/E 56: 4 1 3 4 0 4 F 10 10 /A 11.9028002 -.0161 11.9027841 Err .1D-04 /A -/A 57: 4 1 3 4 0 4 F 8 8 /A .0014830 -.0017 .0014813 Err .1D-04 # -1 /A -/A 58: 4 1 3 4 0 4 F 6 6 /A -.0003814 -.0021 -.0003835 Err .1D-04 # -2 /A -/A 59: 4 K 0 4 K 1 F 10 10 /E 11.2533897 1.0067 11.2543964 Err .1D-04 /E -/E 60: 4 K 0 4 K 1 F 8 8 /E .0013231 -.0015 .0013216 Err .1D-04 # -1 /E -/E 61: 4 K 0 4 K 1 F 6 6 /E -.0003402 -.0068 -.0003470 Err .1D-04 # -2 /E -/E Maximum (obs-calc)/err in line 38 .0083456 indep.par: 9 stepw:1.0000 lambda: .400D-05 cond.no: .317D+04 ------------------------------------------------------- Iteration : 1 Sigma: .115458D-02 Sigma/OldSigma: .685741 conv: 1 Parameters Change BJ 2.659077300 { -.000038879} 2.659077300 { -.000038879} Control-C: premature termiation of xiam, finishing... BK 2.684732579 { .001738120} B- .606834647 { .000016906} chi_z .000519986 { -.000005950} chi_- -.005276588 { .000028830} chi_xz -.002347974 { -.000063540} \F 165.010399338 { derived} V1n 1045.905313 { 10.696181} \rho .033440929 { derived} \beta .047688102 { derived} F0 159.494821529 { 1.820190218} delta .077930154 { .000271142} chi_xz (1) -.002347974 -.000063540 2.706% Max. Change indep.par: 9 stepw:1.0000 lambda: .400D-05 cond.no: .319D+04 ########################################################## End at Cycle 1 J K- K+ J K- K+ F F Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 F 4 2 /A 7.5427902 -.0068 7.5427834 Err .1D-04 /A -/A 2: 1 1 1 0 0 0 F 2 2 /A -.0008737 -.0057 -.0008794 Err .1D-04 # -1 /A -/A 3: 1 1 1 0 0 0 F 0 2 /A .0013114 .0049 .0013163 Err .1D-04 # -2 /A -/A 4: 1 1 1 0 0 0 F -1 -1 /A 7.5426446 --- --- --- /A -/A 5: 2 1 2 1 0 1 F 6 4 /A 11.6473848 .0977 11.6474825 Err .1D-04 /A -/A 6: 2 1 2 1 0 1 F 4 2 /A -.0009247 -.0047 -.0009294 Err .1D-04 # -1 /A -/A 7: 2 1 2 1 0 1 F 2 0 /A .0006659 .0045 .0006704 Err .1D-04 # -2 /A -/A 8: 2 1 2 1 0 1 F 4 4 /A -.0007644 -.0012 -.0007656 Err .1D-04 # -3 /A -/A 9: 2 1 2 1 0 1 F 2 2 /A .0002644 .0020 .0002664 Err .1D-04 # -4 /A -/A 10: 2 K 2 1 K 1 F 6 4 /E 11.6038073 .6918 11.6044991 Err .1D-04 /E -/E 11: 2 K 2 1 K 1 F 4 2 /E -.0004112 -.0095 -.0004207 Err .1D-04 # -1 /E -/E 12: 2 K 2 1 K 1 F 2 0 /E .0000309 .0024 .0000333 Err .1D-04 # -2 /E -/E 13: 2 K 2 1 K 1 F 4 4 /E -.0006209 -.0082 -.0006291 Err .1D-04 # -3 /E -/E 14: 2 K 2 1 K 1 F 2 2 /E .0005548 .0003 .0005551 Err .1D-04 # -4 /E -/E 15: 2 2 1 2 1 2 F 6 6 /A 10.3139966 -.3928 10.3136038 Err .1D-04 /A -/A 16: 2 2 1 2 1 2 F 4 4 /A .0005926 .0003 .0005929 Err .1D-04 # -1 /A -/A 17: 2 2 1 2 1 2 F 2 2 /A -.0003291 -.0042 -.0003333 Err .1D-04 # -2 /A -/A 18: 2 2 1 2 1 2 F 4 6 /A -.0001718 -.0031 -.0001749 Err .1D-04 # -3 /A -/A 19: 2 2 1 2 1 2 F 2 4 /A .0008599 .0011 .0008610 Err .1D-04 # -4 /A -/A 20: 2 2 1 2 1 2 F 6 4 /A .0007644 .0080 .0007724 Err .1D-04 # -5 /A -/A 21: 2 K -1 2 K 2 F 6 6 /E 11.8399948 -4.3443 11.8356505 Err .1D-04 /E -/E 22: 2 K -1 2 K 2 F 4 4 /E .0009598 .0066 .0009664 Err .1D-04 # -1 /E -/E 23: 2 K -1 2 K 2 F 2 2 /E -.0005333 -.0049 -.0005382 Err .1D-04 # -2 /E -/E 24: 2 K -1 2 K 2 F 4 6 /E .0003389 -.0022 .0003367 Err .1D-04 # -3 /E -/E 25: 2 K -1 2 K 2 F 2 4 /E .0004327 .0058 .0004385 Err .1D-04 # -4 /E -/E 26: 2 K -1 2 K 2 F 6 4 /E .0006209 .0066 .0006275 Err .1D-04 # -5 /E -/E 27: 2 0 2 1 1 1 F 6 4 /A 8.0348710 .2446 8.0351156 Err .1D-04 /A -/A 28: 2 0 2 1 1 1 F 4 2 /A .0006930 .0201 .0007131 Err .1D-04 # -1 /A -/A 29: 2 0 2 1 1 1 F 2 0 /A -.0012111 .0099 -.0012012 Err .1D-04 # -2 /A -/A 30: 2 0 2 1 1 1 F 4 4 /A -.0001808 .0118 -.0001690 Err .1D-04 # -3 /A -/A 31: 2 0 2 1 1 1 F 2 2 /A .0009740 .0363 .0010103 Err .1D-04 # -4 /A -/A 32: 3 1 2 3 0 3 F 8 8 /A 7.8835812 -.2502 7.8833310 Err .1D-04 /A -/A 33: 3 1 2 3 0 3 F 6 6 /A .0014303 .0067 .0014370 Err .1D-04 # -1 /A -/A 34: 3 1 2 3 0 3 F 4 4 /A -.0005006 .0123 -.0004883 Err .1D-04 # -2 /A -/A 35: 3 2 2 3 1 3 F 8 8 /A 12.3433408 -.4800 12.3428608 Err .1D-04 /A -/A 36: 3 2 2 3 1 3 F 6 6 /A .0008443 .0040 .0008483 Err .1D-04 # -1 /A -/A 37: 3 2 2 3 1 3 F 4 4 /A -.0002955 .0009 -.0002946 Err .1D-04 # -2 /A -/A 38: 3 K 3 3 K 2 F 8 8 /E 10.3059180 3.9297 10.3098477 Err .1D-04 /E -/E 39: 3 K 3 3 K 2 F 6 6 /E .0008547 -.0007 .0008540 Err .1D-04 # -1 /E -/E 40: 3 K 3 3 K 2 F 4 4 /E -.0002991 -.0027 -.0003018 Err .1D-04 # -2 /E -/E 41: 3 K -1 3 K 0 F 8 8 /E 7.6625829 -2.9935 7.6595894 Err .1D-04 /E -/E 42: 3 K -1 3 K 0 F 6 6 /E -.0000467 -.0036 -.0000503 Err .1D-04 # -1 /E -/E 43: 3 K -1 3 K 0 F 4 4 /E .0000164 .0024 .0000188 Err .1D-04 # -2 /E -/E 44: 4 2 2 4 1 3 F 10 10 /A 7.7087303 -.3359 7.7083944 Err .1D-04 /A -/A 45: 4 2 2 4 1 3 F 8 8 /A .0003881 .0006 .0003887 Err .1D-04 # -1 /A -/A 46: 4 2 2 4 1 3 F 6 6 /A -.0000998 -.0017 -.0001015 Err .1D-04 # -2 /A -/A 47: 4 K -1 4 K 0 F 10 10 /E 7.9114112 -2.6813 7.9087299 Err .1D-04 /E -/E 48: 4 K -1 4 K 0 F 8 8 /E .0004427 -.0035 .0004392 Err .1D-04 # -1 /E -/E 49: 4 K -1 4 K 0 F 6 6 /E -.0001138 .0004 -.0001134 Err .1D-04 # -2 /E -/E 50: 4 3 1 4 2 2 F 10 10 /A 11.4663772 -.6395 11.4657377 Err .1D-04 /A -/A 51: 4 3 1 4 2 2 F 8 8 /A -.0006375 -.0051 -.0006426 Err .1D-04 # -1 /A -/A 52: 4 3 1 4 2 2 F 6 6 /A .0001639 .0046 .0001685 Err .1D-04 # -2 /A -/A 53: 4 K -2 4 K -1 F 10 10 /E 12.8433750 -3.8310 12.8395440 Err .1D-04 /E -/E 54: 4 K -2 4 K -1 F 8 8 /E -.0004545 -.0021 -.0004566 Err .1D-04 # -1 /E -/E 55: 4 K -2 4 K -1 F 6 6 /E .0001169 -.0069 .0001100 Err .1D-04 # -2 /E -/E 56: 4 1 3 4 0 4 F 10 10 /A 11.9031689 -.3848 11.9027841 Err .1D-04 /A -/A 57: 4 1 3 4 0 4 F 8 8 /A .0014751 .0062 .0014813 Err .1D-04 # -1 /A -/A 58: 4 1 3 4 0 4 F 6 6 /A -.0003793 -.0042 -.0003835 Err .1D-04 # -2 /A -/A 59: 4 K 0 4 K 1 F 10 10 /E 11.2546417 -.2453 11.2543964 Err .1D-04 /E -/E 60: 4 K 0 4 K 1 F 8 8 /E .0013136 .0080 .0013216 Err .1D-04 # -1 /E -/E 61: 4 K 0 4 K 1 F 6 6 /E -.0003378 -.0092 -.0003470 Err .1D-04 # -2 /E -/E Maximum (obs-calc)/err in line 21 .0043443 RMS deviations (MHz), B and V sorted B V n splittings MHz 1 1 44 .008293 .009989 B V n abs. freq. MHz 1 1 16 2.044326 3.194259 Parameters and Errors BJ 2.659116179 { .000237898} BK 2.682994459 { .000272168} B- .606817741 { .000061054} DJ .000000E-6 { fixed } DJK .000000E-6 { fixed } DK .000000E-6 { fixed } dj .000000E-6 { fixed } dk .000000E-6 { fixed } chi_z .000525936 { .001189274} chi_- -.005305418 { .001939850} chi_xy .000000E-6 { fixed } chi_xz -.002284434 { .010935936} chi_yz .000000E-6 { fixed } Vss .000000E-6 { fixed } Vcc .000000E-6 { fixed } C+ .000000E-6 { fixed } C_z .000000E-6 { fixed } C- .000000E-6 { fixed } P_x .000000E-6 { fixed } P_y .000000E-6 { fixed } P_z .000000E-6 { fixed } \F 163.190696251 { derived} V1n 1035.209132 { 2.167820} V2n .000000E-6 { fixed } \rho .033816685 { derived} \beta .047537174 { derived} \gamma .000000E-6 { derived} F0 157.674631311 { .358690249} epsil .000000E-6 { fixed } delta .077659012 { .000502393} Standard Deviation 1.154580 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 5.342110638 .000387908 B_x 3.265933920 .000253600 B_y 2.052298438 .000237346 Ray's kappa -.26219 F0(calc) 157.674631311 .358690249 I_alpha 3.205202167 .007291438 <(i,x) <(i,y) <(i,z) 85.5505 90.0000 4.4495 d<(i,x) d<(i,y) d<(i,z) .0288 .0000 .0288 V1n_1 .413081 kj +/- .000865 kj .098660 kcal +/- .000207 kcal 34.530855 cm +/- .0723 cm s= 2.819358 Errors of fitted linear combinations .000237898 .000272168 .000061054 .001189274 .001939850 .010935936 .358690249 .000502393 2.167820087 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.153 1.000 B- .137 -.129 1.000 chi_z .046 -.081 .002 1.000 chi_- .018 -.009 -.167 -.016 1.000 chi_xz -.025 -.019 -.015 -.146 .104 1.000 F0_1 -.071 .730 .000 .007 .000 -.023 1.000 delta_ -.043 -.220 .007 .019 -.019 -.171 -.159 1.000 V1n_1 -.071 .723 .000 .006 .000 -.021 .999 -.172 1.000 strongest correlation between 9 and 7 ( .9990) Freedom Cofreedom Matrix of linear comb. BJ .973 BK .989 .619 B- .992 .987 .959 chi_z .999 .993 1.000 .978 chi_- 1.000 1.000 .985 1.000 .979 chi_xz .999 .999 1.000 .989 .995 .966 F0_1 .998 .801 .999 .999 1.000 1.000 .039 delta_ .997 .970 1.000 .999 1.000 .984 .960 .891 V1n_1 .998 .811 .999 .999 1.000 1.000 .050 .959 .040 minimum cofreedom between 9 and 7 ( .0504) Eigenvalues and Eigenvector Matrix of SVD-FIT .772716D-03 .002 -.033 .000 .000 .000 .001 -.711 .005 -.702 .616547D+00 .276 -.629 .407 .277 -.177 -.285 .011 .416 .021 .700658D+00 .331 -.328 .284 -.057 .067 .415 -.221 -.647 .235 .840584D+00 -.021 -.402 -.441 .078 .717 .236 -.036 .252 .057 .900244D+00 .165 .110 -.303 .712 .076 -.440 -.075 -.391 .068 .101865D+01 .801 .331 .064 -.232 .306 -.136 .177 .104 -.192 .118922D+01 .003 -.253 -.280 -.585 -.031 -.603 -.245 -.154 .258 .126783D+01 .367 -.131 -.614 .009 -.592 .325 .012 .125 -.004 .246549D+01 -.106 -.363 -.091 -.105 -.011 -.096 .589 -.377 -.583