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 : __ ||___________________________________________________________________________ || | || Methyl carbamate + (H2O)3 | || | || All lines fitted as absolute frequencies with | || resolved N nuclear quadrupole hyperfine structure | ||___________________________________________________________________________| || nzyk 100 print 4 eval 0 dfreq 0 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 2 ntop 1 adjf 9 maxvm 0 aprint 10 xprint 4 ncycl 100 svderr 0 fitscl 0 reduct 0 rofit .0000000D+00 eps .1000000D-11 defer .5000000D-05 weigf .0000000D+00 convg .9990000D+00 lambda .1000000D-04 freq_l .1000000D+01 freq_h .3000000D+02 limit .5000000D+00 temp .2730000D+03 Using Watson A Reduction assumed sizeb 1 \\ adj 1: adjust F according to rho, beta and gamma \\ adj 8: adjust rho according to F0 = 1/(2 I_alpha) new adj : 9 BJ 0.967838757 BK 2.851341706 B- 0.116014717 chi_z 0.001345793 chi_- 0.006215788 chi_xz 0.001450000 \F 160.793294785 V1n 12500.000000 \rho 0.017631426 beta 0.280000000 F0 158.321800000 \delta 0.791982804 fit 0.1D+00 0.1D+01 BJ 1.00 fit 0.1D+00 0.1D+01 BK 1.00 fit 0.1D+00 0.1D+01 B- 1.00 fit 0.1D+00 0.1D+01 DJ 1.00 fit 0.1D+00 0.1D+01 DJK 1.00 fit 0.1D+00 0.1D+01 dj 1.00 fit 0.1D+00 0.1D+01 chi_z 1.00 fit 0.1D+00 0.1D+01 chi_- 1.00 dqu 0.1D+00 0.1D+01 V1n_1 1.00 dqu 0.1D+00 0.1D+01 beta_1 1.00 /A S 0 /E S 1 V 0 ndata 116 Data Points 116 Splittings 0 Effective Data Points 116.0 \\ Maximal K = J = 8 \\ B= 1 adj= 9 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma:0.467749D+01 Sigma/OldSigma:0.000000 conv: 1 J K- K+ J K- K+ F F Sym calc/GHz diff/MHz obs/GHz 1: 5 1 5 4 1 4 F 8 6 /A 9.0419026-3179.5340 5.8623686 Err 0.5D-05 /A -/A 2: 5 1 5 4 1 4 F 10 8 /A 9.0419317-3179.5296 5.8624021 Err 0.5D-05 /A -/A 3: 5 K 1 4 K 1 F 12 10 /E 9.0418145-3179.5110 5.8623035 Err 0.5D-05 /E -/E 4: 5 K 1 4 K 1 F 8 6 /E 9.0418767-3179.5204 5.8623563 Err 0.5D-05 /E -/E 5: 5 K 1 4 K 1 F 10 8 /E 9.0419058-3179.5167 5.8623891 Err 0.5D-05 /E -/E 6: 5 0 5 4 0 4 F 12 10 /A 9.4101079-3321.4367 6.0886712 Err 0.5D-05 /A -/A 7: 5 0 5 4 0 4 F 8 6 /A 9.4101118-3321.4406 6.0886712 Err 0.5D-05 /A -/A 8: 5 0 5 4 0 4 F 10 8 /A 9.4103062-3321.4386 6.0888676 Err 0.5D-05 /A -/A 9: 5 K 0 4 K 0 F 12 10 /E 9.4100576-3321.3864 6.0886712 Err 0.5D-05 /E -/E 10: 5 K 0 4 K 0 F 8 6 /E 9.4100615-3321.3903 6.0886712 Err 0.5D-05 /E -/E 11: 5 K 0 4 K 0 F 10 8 /E 9.4102559-3321.3883 6.0888676 Err 0.5D-05 /E -/E 12: 5 2 4 4 2 3 F 8 6 /A 9.6469585-3390.6896 6.2562689 Err 0.5D-05 /A -/A 13: 5 2 4 4 2 3 F 12 10 /A 9.6469737-3390.6910 6.2562827 Err 0.5D-05 /A -/A 14: 5 2 4 4 2 3 F 10 8 /A 9.6471015-3390.7017 6.2563998 Err 0.5D-05 /A -/A 15: 5 K 2 4 K 2 F 8 6 /E 9.6471804-3390.7364 6.2564440 Err 0.5D-05 /E -/E 16: 5 K 2 4 K 2 F 12 10 /E 9.6471958-3390.7383 6.2564575 Err 0.5D-05 /E -/E 17: 5 K 2 4 K 2 F 10 8 /E 9.6473243-3390.7508 6.2565735 Err 0.5D-05 /E -/E 18: 5 2 3 4 2 2 F 10 8 /A 9.9150903-3468.9575 6.4461328 Err 0.5D-05 /A -/A 19: 5 2 3 4 2 2 F 12 10 /A 9.9151534-3468.9435 6.4462099 Err 0.5D-05 /A -/A 20: 5 2 3 4 2 2 F 8 6 /A 9.9151573-3468.9474 6.4462099 Err 0.5D-05 /A -/A 21: 5 K -2 4 K -2 F 10 8 /E 9.9147254-3468.8586 6.4458668 Err 0.5D-05 /E -/E 22: 5 K -2 4 K -2 F 12 10 /E 9.9147891-3468.8454 6.4459437 Err 0.5D-05 /E -/E 23: 5 K -2 4 K -2 F 8 6 /E 9.9147933-3468.8496 6.4459437 Err 0.5D-05 /E -/E 24: 5 1 4 4 1 3 F 8 6 /A 10.1907258-3584.6295 6.6060963 Err 0.5D-05 /A -/A 25: 5 1 4 4 1 3 F 12 10 /A 10.1907732-3584.6161 6.6061571 Err 0.5D-05 /A -/A 26: 5 1 4 4 1 3 F 10 8 /A 10.1908490-3584.6338 6.6062152 Err 0.5D-05 /A -/A 27: 5 K -1 4 K -1 F 8 6 /E 10.1906269-3584.5480 6.6060789 Err 0.5D-05 /E -/E 28: 5 K -1 4 K -1 F 10 8 /E 10.1907500-3584.5458 6.6062042 Err 0.5D-05 /E -/E 29: 6 1 6 5 1 5 F 14 12 /A 10.8190620-3806.1033 7.0129587 Err 0.5D-05 /A -/A 30: 6 1 6 5 1 5 F 10 8 /A 10.8191041-3806.1120 7.0129921 Err 0.5D-05 /A -/A 31: 6 1 6 5 1 5 F 12 10 /A 10.8191434-3806.1097 7.0130337 Err 0.5D-05 /A -/A 32: 6 K 1 5 K 1 F 14 12 /E 10.8190304-3806.0851 7.0129453 Err 0.5D-05 /E -/E 33: 6 K 1 5 K 1 F 10 8 /E 10.8190725-3806.0898 7.0129827 Err 0.5D-05 /E -/E 34: 6 K 1 5 K 1 F 12 10 /E 10.8191118-3806.0900 7.0130218 Err 0.5D-05 /E -/E 35: 6 0 6 5 0 5 F 14 12 /A 11.1681458-3946.6967 7.2214491 Err 0.5D-05 /A -/A 36: 6 0 6 5 0 5 F 10 8 /A 11.1681469-3946.6978 7.2214491 Err 0.5D-05 /A -/A 37: 6 0 6 5 0 5 F 12 10 /A 11.1683514-3946.7012 7.2216502 Err 0.5D-05 /A -/A 38: 6 K 0 5 K 0 F 14 12 /E 11.1680932-3946.6644 7.2214288 Err 0.5D-05 /E -/E 39: 6 K 0 5 K 0 F 10 8 /E 11.1680943-3946.6655 7.2214288 Err 0.5D-05 /E -/E 40: 6 K 0 5 K 0 F 12 10 /E 11.1682989-3946.6706 7.2216283 Err 0.5D-05 /E -/E 41: 6 2 5 5 2 4 F 10 8 /A 11.5506024-4061.5277 7.4890747 Err 0.5D-05 /A -/A 42: 6 2 5 5 2 4 F 14 12 /A 11.5506075-4061.5328 7.4890747 Err 0.5D-05 /A -/A 43: 6 2 5 5 2 4 F 12 10 /A 11.5507058-4061.5436 7.4891622 Err 0.5D-05 /A -/A 44: 6 K 2 5 K 2 F 10 8 /E 11.5506349-4061.5341 7.4891008 Err 0.5D-05 /E -/E 45: 6 K 2 5 K 2 F 12 10 /E 11.5507385-4061.5382 7.4892003 Err 0.5D-05 /E -/E 46: 6 K 2 5 K 2 F 14 12 /E 11.5506400-4061.5277 7.4891123 Err 0.5D-05 /E -/E 47: 6 2 4 5 2 3 F 12 10 /A 11.9958597-4194.4435 7.8014162 Err 0.5D-05 /A -/A 48: 6 2 4 5 2 3 F 14 12 /A 11.9959609-4194.4515 7.8015094 Err 0.5D-05 /A -/A 49: 6 2 4 5 2 3 F 10 8 /A 11.9959700-4194.4505 7.8015195 Err 0.5D-05 /A -/A 50: 6 K -2 5 K -2 F 12 10 /E 11.9956523-4194.3843 7.8012680 Err 0.5D-05 /E -/E 51: 6 K -2 5 K -2 F 14 12 /E 11.9957537-4194.3836 7.8013701 Err 0.5D-05 /E -/E 52: 6 K -2 5 K -2 F 10 8 /E 11.9957628-4194.3819 7.8013809 Err 0.5D-05 /E -/E 53: 6 1 5 5 1 4 F 10 8 /A 12.1814980-4288.7739 7.8927241 Err 0.5D-05 /A -/A 54: 6 1 5 5 1 4 F 14 12 /A 12.1815311-4288.7783 7.8927528 Err 0.5D-05 /A -/A 55: 6 1 5 5 1 4 F 12 10 /A 12.1816198-4288.7720 7.8928478 Err 0.5D-05 /A -/A 56: 6 K -1 5 K -1 F 10 8 /E 12.1813837-4288.6769 7.8927068 Err 0.5D-05 /E -/E 57: 6 K -1 5 K -1 F 14 12 /E 12.1814169-4288.6795 7.8927374 Err 0.5D-05 /E -/E 58: 6 K -1 5 K -1 F 12 10 /E 12.1815055-4288.6726 7.8928329 Err 0.5D-05 /E -/E 59: 7 1 7 6 1 6 F 16 14 /A 12.5833294-4428.5243 8.1548051 Err 0.5D-05 /A -/A 60: 7 1 7 6 1 6 F 12 10 /A 12.5833598-4428.5223 8.1548375 Err 0.5D-05 /A -/A 61: 7 1 7 6 1 6 F 14 12 /A 12.5834054-4428.5270 8.1548784 Err 0.5D-05 /A -/A 62: 7 K 1 6 K 1 F 12 10 /E 12.5833242-4428.5001 8.1548241 Err 0.5D-05 /E -/E 63: 7 K 1 6 K 1 F 16 14 /E 12.5832937-4428.4979 8.1547958 Err 0.5D-05 /E -/E 64: 7 K 1 6 K 1 F 14 12 /E 12.5833697-4428.5002 8.1548695 Err 0.5D-05 /E -/E 65: 7 0 7 6 0 6 F 16 14 /A 12.8869930-4556.8637 8.3301293 Err 0.5D-05 /A -/A 66: 7 0 7 6 0 6 F 12 10 /A 12.8869951-4556.8658 8.3301293 Err 0.5D-05 /A -/A 67: 7 0 7 6 0 6 F 14 12 /A 12.8871883-4556.8760 8.3303123 Err 0.5D-05 /A -/A 68: 7 K 0 6 K 0 F 16 14 /E 12.8869402-4556.8303 8.3301099 Err 0.5D-05 /E -/E 69: 7 K 0 6 K 0 F 12 10 /E 12.8869424-4556.8325 8.3301099 Err 0.5D-05 /E -/E 70: 7 K 0 6 K 0 F 14 12 /E 12.8871356-4556.8439 8.3302917 Err 0.5D-05 /E -/E 71: 7 2 6 6 2 5 F 12 10 /A 13.4404725-4728.4392 8.7120333 Err 0.5D-05 /A -/A 72: 7 2 6 6 2 5 F 16 14 /A 13.4404744-4728.4411 8.7120333 Err 0.5D-05 /A -/A 73: 7 2 6 6 2 5 F 14 12 /A 13.4405607-4728.4443 8.7121164 Err 0.5D-05 /A -/A 74: 7 K 2 6 K 2 F 12 10 /E 13.4404348-4728.4130 8.7120218 Err 0.5D-05 /E -/E 75: 7 K 2 6 K 2 F 16 14 /E 13.4404367-4728.4149 8.7120218 Err 0.5D-05 /E -/E 76: 7 K 2 6 K 2 F 14 12 /E 13.4405232-4728.4200 8.7121032 Err 0.5D-05 /E -/E 77: 7 2 5 6 2 4 F 14 12 /A 14.1011443-4931.0306 9.1701137 Err 0.5D-05 /A -/A 78: 7 2 5 6 2 4 F 16 14 /A 14.1012469-4931.0345 9.1702124 Err 0.5D-05 /A -/A 79: 7 2 5 6 2 4 F 12 10 /A 14.1012536-4931.0412 9.1702124 Err 0.5D-05 /A -/A 80: 7 K -2 6 K -2 F 14 12 /E 14.1009739-4930.9615 9.1700124 Err 0.5D-05 /E -/E 81: 7 K -2 6 K -2 F 16 14 /E 14.1010766-4930.9688 9.1701078 Err 0.5D-05 /E -/E 82: 7 K -2 6 K -2 F 12 10 /E 14.1010833-4930.9755 9.1701078 Err 0.5D-05 /E -/E 83: 7 1 6 6 1 5 F 12 10 /A 14.1416529-4984.8399 9.1568130 Err 0.5D-05 /A -/A 84: 7 1 6 6 1 5 F 16 14 /A 14.1416790-4984.8391 9.1568399 Err 0.5D-05 /A -/A 85: 7 1 6 6 1 5 F 14 12 /A 14.1417866-4984.8358 9.1569508 Err 0.5D-05 /A -/A 86: 7 K -1 6 K -1 F 16 14 /E 14.1415509-4984.7379 9.1568130 Err 0.5D-05 /E -/E 87: 7 K -1 6 K -1 F 12 10 /E 14.1415247-4984.7377 9.1567870 Err 0.5D-05 /E -/E 88: 7 K -1 6 K -1 F 14 12 /E 14.1416585-4984.7326 9.1569259 Err 0.5D-05 /E -/E 89: 8 1 8 7 1 7 F 18 16 /A 14.3352451-5046.7838 9.2884613 Err 0.5D-05 /A -/A 90: 8 1 8 7 1 7 F 14 12 /A 14.3352683-5046.7885 9.2884798 Err 0.5D-05 /A -/A 91: 8 1 8 7 1 7 F 16 14 /A 14.3353168-5046.7848 9.2885320 Err 0.5D-05 /A -/A 92: 8 K 1 7 K 1 F 18 16 /E 14.3352064-5046.7584 9.2884480 Err 0.5D-05 /E -/E 93: 8 K 1 7 K 1 F 14 12 /E 14.3352296-5046.7563 9.2884733 Err 0.5D-05 /E -/E 94: 8 K 1 7 K 1 F 16 14 /E 14.3352781-5046.7679 9.2885102 Err 0.5D-05 /E -/E 95: 8 0 8 7 0 7 F 18 16 /A 14.5805495-5155.5475 9.4250020 Err 0.5D-05 /A -/A 96: 8 0 8 7 0 7 F 14 12 /A 14.5805540-5155.5442 9.4250098 Err 0.5D-05 /A -/A 97: 8 0 8 7 0 7 F 16 14 /A 14.5807219-5155.5615 9.4251604 Err 0.5D-05 /A -/A 98: 8 K 0 7 K 0 F 18 16 /E 14.5804977-5155.5112 9.4249865 Err 0.5D-05 /E -/E 99: 8 K 0 7 K 0 F 14 12 /E 14.5805022-5155.5093 9.4249929 Err 0.5D-05 /E -/E 100: 8 K 0 7 K 0 F 16 14 /E 14.5806701-5155.5257 9.4251444 Err 0.5D-05 /E -/E 101: 8 2 7 7 2 6 F 14 12 /A 15.3146959-5390.7983 9.9238976 Err 0.5D-05 /A -/A 102: 8 2 7 7 2 6 F 18 16 /A 15.3146968-5390.7992 9.9238976 Err 0.5D-05 /A -/A 103: 8 2 7 7 2 6 F 16 14 /A 15.3147790-5390.8007 9.9239783 Err 0.5D-05 /A -/A 104: 8 K 2 7 K 2 F 14 12 /E 15.3146249-5390.7576 9.9238673 Err 0.5D-05 /E -/E 105: 8 K 2 7 K 2 F 18 16 /E 15.3146258-5390.7585 9.9238673 Err 0.5D-05 /E -/E 106: 8 K 2 7 K 2 F 16 14 /E 15.3147080-5390.7557 9.9239523 Err 0.5D-05 /E -/E 107: 8 2 6 7 2 5 F 16 14 /A 16.2139976-5674.3362 10.5396614 Err 0.5D-05 /A -/A 108: 8 2 6 7 2 5 F 18 16 /A 16.2140797-5674.3463 10.5397334 Err 0.5D-05 /A -/A 109: 8 2 6 7 2 5 F 14 12 /A 16.2140821-5674.3487 10.5397334 Err 0.5D-05 /A -/A 110: 8 K -2 7 K -2 F 18 16 /E 16.2139099-5674.2485 10.5396614 Err 0.5D-05 /E -/E 111: 8 K -2 7 K -2 F 14 12 /E 16.2139123-5674.2509 10.5396614 Err 0.5D-05 /E -/E 112: 8 K -2 7 K -2 F 16 14 /E 16.2138277-5674.2354 10.5395923 Err 0.5D-05 /E -/E 113: 8 1 7 7 1 6 F 16 14 /A 16.0630670-5670.5213 10.3925457 Err 0.5D-05 /A -/A 114: 8 K -1 7 K -1 F 18 16 /E 16.0627974-5670.4282 10.3923692 Err 0.5D-05 /E -/E 115: 8 K -1 7 K -1 F 14 12 /E 16.0627751-5670.4292 10.3923459 Err 0.5D-05 /E -/E 116: 8 K -1 7 K -1 F 16 14 /E 16.0629274-5670.4346 10.3924928 Err 0.5D-05 /E -/E Maximum (obs-calc)/err in line 109 5.6743487 Lines fitted = 116 MICROWAVE RMS = 4450.186455 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 890037.291099 = [(sum((o-c)/err)^2)/n]^(1/2) indep.par: 10 stepw:1.0000 lambda:0.400D-05 cond.no:0.159D+03 ------------------------------------------------------- Iteration : 1 Sigma:0.128674D-02 Sigma/OldSigma:0.000275 conv: 1 Parameters Change BJ 0.627908496 {-0.339930261} BK 1.666312905 {-1.185028801} B- 0.075377602 {-0.040637115} DJ 0.865017E-6 { 0.865017E-6} DJK -6.258423E-6 {-6.258423E-6} dj 0.875132E-6 { 0.875132E-6} chi_z 0.000796687 {-0.000549106} chi_- 0.005707074 {-0.000508714} \F 159.904073066 { derived} V1n 13924.179315 { 1424.179315} \rho 0.011089381 { derived} beta 0.274325687 {-0.005674313} \epsil 0.000000E-6 { derived} \delta 0.742690523 { derived} DJ (1) 0.865017E-6 0.865017E-6 100.000% Max. Change indep.par: 10 stepw:1.0000 lambda:0.160D-05 cond.no:0.166D+03 ------------------------------------------------------- Iteration : 2 Sigma:0.366801D-03 Sigma/OldSigma:0.285063 conv: 1 Parameters Change BJ 0.627881531 {-0.000026966} BK 1.676220444 { 0.009907539} B- 0.075274936 {-0.000102666} DJ 0.224117E-6 {-0.640900E-6} DJK -2.133029E-6 { 4.125394E-6} dj 0.055450E-6 {-0.819681E-6} chi_z 0.001155813 { 0.000359126} chi_- 0.005744734 { 0.000037660} \F 160.308197596 { derived} V1n 10132.662191 {-3791.517124} \rho 0.013066315 { derived} beta 0.157829924 {-0.116495763} \epsil 0.000000E-6 { derived} \delta 0.480710623 { derived} dj (1) 0.055450E-6 -0.819681E-61478.224% Max. Change indep.par: 10 stepw:1.0000 lambda:0.640D-06 cond.no:0.193D+03 ------------------------------------------------------- Iteration : 3 Sigma:0.123541D-03 Sigma/OldSigma:0.336808 conv: 1 Parameters Change BJ 0.627881491 {-0.000000040} BK 1.676247855 { 0.000027411} B- 0.075274306 {-0.000000629} DJ 0.223268E-6 {-0.000849E-6} DJK -2.149440E-6 {-0.016411E-6} dj 0.051175E-6 {-0.004275E-6} chi_z 0.001155613 {-0.000000200} chi_- 0.005737019 {-0.000007715} \F 160.206520174 { derived} V1n 11039.637756 { 906.975565} \rho 0.012602541 { derived} beta 0.186156155 { 0.028326232} \epsil 0.000000E-6 { derived} \delta 0.552934057 { derived} beta_1 (1) 0.186156155 0.028326232 15.216% Max. Change indep.par: 10 stepw:1.0000 lambda:0.256D-06 cond.no:0.163D+03 ------------------------------------------------------- Iteration : 4 Sigma:0.353653D-04 Sigma/OldSigma:0.286263 conv: 1 Parameters Change BJ 0.627881625 { 0.000000133} BK 1.676243854 {-0.000004002} B- 0.075274332 { 0.000000025} DJ 0.222814E-6 {-0.000454E-6} DJK -2.091365E-6 { 0.058075E-6} dj 0.051763E-6 { 0.000587E-6} chi_z 0.001156462 { 0.000000850} chi_- 0.005744487 { 0.000007468} \F 160.073830649 { derived} V1n 11716.523551 { 676.885796} \rho 0.011969287 { derived} beta 0.223508592 { 0.037352437} \epsil 0.000000E-6 { derived} \delta 0.640193923 { derived} beta_1 (1) 0.223508592 0.037352437 16.712% Max. Change indep.par: 10 stepw:1.0000 lambda:0.102D-06 cond.no:0.163D+03 ------------------------------------------------------- Iteration : 5 Sigma:0.112689D-04 Sigma/OldSigma:0.318642 conv: 1 Parameters Change BJ 0.627881637 { 0.000000013} BK 1.676244643 { 0.000000789} B- 0.075274244 {-0.000000088} DJ 0.222853E-6 { 0.000039E-6} DJK -2.088006E-6 { 0.003359E-6} dj 0.051813E-6 { 0.000050E-6} chi_z 0.001156830 { 0.000000368} chi_- 0.005746818 { 0.000002331} \F 159.971148782 { derived} V1n 12049.106610 { 332.583059} \rho 0.011454476 { derived} beta 0.253883253 { 0.030374661} \epsil 0.000000E-6 { derived} \delta 0.704657450 { derived} beta_1 (1) 0.253883253 0.030374661 11.964% Max. Change indep.par: 10 stepw:1.0000 lambda:0.410D-07 cond.no:0.163D+03 ------------------------------------------------------- Iteration : 6 Sigma:0.962170D-05 Sigma/OldSigma:0.853830 conv: 1 Parameters Change BJ 0.627881637 { 0.000000000} BK 1.676244939 { 0.000000297} B- 0.075274214 {-0.000000030} DJ 0.222874E-6 { 0.000021E-6} DJK -2.088722E-6 {-0.000716E-6} dj 0.051800E-6 {-0.000013E-6} chi_z 0.001156898 { 0.000000068} chi_- 0.005747228 { 0.000000410} \F 159.938265132 { derived} V1n 12123.064001 { 73.957391} \rho 0.011284500 { derived} beta 0.264046954 { 0.010163700} \epsil 0.000000E-6 { derived} \delta 0.724983695 { derived} beta_1 (1) 0.264046954 0.010163700 3.849% Max. Change indep.par: 10 stepw:1.0000 lambda:0.164D-07 cond.no:0.163D+03 ------------------------------------------------------- Iteration : 7 Sigma:0.961801D-05 Sigma/OldSigma:0.999617 conv: 2 Parameters Change BJ 0.627881637 { 0.000000000} BK 1.676244972 { 0.000000032} B- 0.075274211 {-0.000000003} DJ 0.222877E-6 { 0.000002E-6} DJK -2.088937E-6 {-0.000215E-6} dj 0.051794E-6 {-0.000006E-6} chi_z 0.001156900 { 0.000000001} chi_- 0.005747238 { 0.000000010} \F 159.936196218 { derived} V1n 12126.099334 { 3.035334} \rho 0.011273717 { derived} beta 0.264694961 { 0.000648007} \epsil 0.000000E-6 { derived} \delta 0.726259123 { derived} beta_1 (1) 0.264694961 0.000648007 0.245% Max. Change indep.par: 10 stepw:1.0000 lambda:0.655D-08 cond.no:0.163D+03 ------------------------------------------------------- Iteration : 8 Sigma:0.961801D-05 Sigma/OldSigma:1.000000 conv: 3 Parameters Change BJ 0.627881637 { 0.000000000} BK 1.676244972 { 0.000000000} B- 0.075274211 { 0.000000000} DJ 0.222877E-6 { 0.000000E-6} DJK -2.088956E-6 {-0.000019E-6} dj 0.051794E-6 { 0.000000E-6} chi_z 0.001156900 { 0.000000000} chi_- 0.005747243 { 0.000000004} \F 159.936249339 { derived} V1n 12126.229575 { 0.130240} \rho 0.011273994 { derived} beta 0.264678309 {-0.000016651} \epsil 0.000000E-6 { derived} \delta 0.726226380 { derived} beta_1 (1) 0.264678309 -0.000016651 0.006% Max. Change indep.par: 10 stepw:1.0000 lambda:0.655D-08 cond.no:0.163D+03 ########################################################## End at Cycle 8 J K- K+ J K- K+ F F Sym calc/GHz diff/MHz obs/GHz 1: 5 1 5 4 1 4 F 8 6 /A 5.8623678 0.0008 5.8623686 Err 0.5D-05 /A -/A 2: 5 1 5 4 1 4 F 10 8 /A 5.8623978 0.0043 5.8624021 Err 0.5D-05 /A -/A 3: 5 K 1 4 K 1 F 12 10 /E 5.8623022 0.0013 5.8623035 Err 0.5D-05 /E -/E 4: 5 K 1 4 K 1 F 8 6 /E 5.8623583 -0.0020 5.8623563 Err 0.5D-05 /E -/E 5: 5 K 1 4 K 1 F 10 8 /E 5.8623882 0.0009 5.8623891 Err 0.5D-05 /E -/E 6: 5 0 5 4 0 4 F 12 10 /A 6.0886857 -0.0145 6.0886712 Err 0.5D-05 /A -/A 7: 5 0 5 4 0 4 F 8 6 /A 6.0886870 -0.0158 6.0886712 Err 0.5D-05 /A -/A 8: 5 0 5 4 0 4 F 10 8 /A 6.0888812 -0.0136 6.0888676 Err 0.5D-05 /A -/A 9: 5 K 0 4 K 0 F 12 10 /E 6.0886639 0.0073 6.0886712 Err 0.5D-05 /E -/E 10: 5 K 0 4 K 0 F 8 6 /E 6.0886652 0.0060 6.0886712 Err 0.5D-05 /E -/E 11: 5 K 0 4 K 0 F 10 8 /E 6.0888594 0.0082 6.0888676 Err 0.5D-05 /E -/E 12: 5 2 4 4 2 3 F 8 6 /A 6.2562692 -0.0003 6.2562689 Err 0.5D-05 /A -/A 13: 5 2 4 4 2 3 F 12 10 /A 6.2562831 -0.0004 6.2562827 Err 0.5D-05 /A -/A 14: 5 2 4 4 2 3 F 10 8 /A 6.2563981 0.0017 6.2563998 Err 0.5D-05 /A -/A 15: 5 K 2 4 K 2 F 8 6 /E 6.2564523 -0.0083 6.2564440 Err 0.5D-05 /E -/E 16: 5 K 2 4 K 2 F 12 10 /E 6.2564664 -0.0089 6.2564575 Err 0.5D-05 /E -/E 17: 5 K 2 4 K 2 F 10 8 /E 6.2565820 -0.0085 6.2565735 Err 0.5D-05 /E -/E 18: 5 2 3 4 2 2 F 10 8 /A 6.4461212 0.0116 6.4461328 Err 0.5D-05 /A -/A 19: 5 2 3 4 2 2 F 12 10 /A 6.4461952 0.0147 6.4462099 Err 0.5D-05 /A -/A 20: 5 2 3 4 2 2 F 8 6 /A 6.4461997 0.0102 6.4462099 Err 0.5D-05 /A -/A 21: 5 K -2 4 K -2 F 10 8 /E 6.4458794 -0.0126 6.4458668 Err 0.5D-05 /E -/E 22: 5 K -2 4 K -2 F 12 10 /E 6.4459541 -0.0104 6.4459437 Err 0.5D-05 /E -/E 23: 5 K -2 4 K -2 F 8 6 /E 6.4459589 -0.0152 6.4459437 Err 0.5D-05 /E -/E 24: 5 1 4 4 1 3 F 8 6 /A 6.6061118 -0.0155 6.6060963 Err 0.5D-05 /A -/A 25: 5 1 4 4 1 3 F 12 10 /A 6.6061575 -0.0004 6.6061571 Err 0.5D-05 /A -/A 26: 5 1 4 4 1 3 F 10 8 /A 6.6062326 -0.0174 6.6062152 Err 0.5D-05 /A -/A 27: 5 K -1 4 K -1 F 8 6 /E 6.6060686 0.0103 6.6060789 Err 0.5D-05 /E -/E 28: 5 K -1 4 K -1 F 10 8 /E 6.6061895 0.0147 6.6062042 Err 0.5D-05 /E -/E 29: 6 1 6 5 1 5 F 14 12 /A 7.0129584 0.0003 7.0129587 Err 0.5D-05 /A -/A 30: 6 1 6 5 1 5 F 10 8 /A 7.0129963 -0.0042 7.0129921 Err 0.5D-05 /A -/A 31: 6 1 6 5 1 5 F 12 10 /A 7.0130360 -0.0023 7.0130337 Err 0.5D-05 /A -/A 32: 6 K 1 5 K 1 F 14 12 /E 7.0129457 -0.0004 7.0129453 Err 0.5D-05 /E -/E 33: 6 K 1 5 K 1 F 10 8 /E 7.0129836 -0.0009 7.0129827 Err 0.5D-05 /E -/E 34: 6 K 1 5 K 1 F 12 10 /E 7.0130233 -0.0015 7.0130218 Err 0.5D-05 /E -/E 35: 6 0 6 5 0 5 F 14 12 /A 7.2214444 0.0047 7.2214491 Err 0.5D-05 /A -/A 36: 6 0 6 5 0 5 F 10 8 /A 7.2214446 0.0045 7.2214491 Err 0.5D-05 /A -/A 37: 6 0 6 5 0 5 F 12 10 /A 7.2216425 0.0077 7.2216502 Err 0.5D-05 /A -/A 38: 6 K 0 5 K 0 F 14 12 /E 7.2214214 0.0074 7.2214288 Err 0.5D-05 /E -/E 39: 6 K 0 5 K 0 F 10 8 /E 7.2214216 0.0072 7.2214288 Err 0.5D-05 /E -/E 40: 6 K 0 5 K 0 F 12 10 /E 7.2216194 0.0089 7.2216283 Err 0.5D-05 /E -/E 41: 6 2 5 5 2 4 F 10 8 /A 7.4890641 0.0106 7.4890747 Err 0.5D-05 /A -/A 42: 6 2 5 5 2 4 F 14 12 /A 7.4890693 0.0054 7.4890747 Err 0.5D-05 /A -/A 43: 6 2 5 5 2 4 F 12 10 /A 7.4891603 0.0019 7.4891622 Err 0.5D-05 /A -/A 44: 6 K 2 5 K 2 F 10 8 /E 7.4891117 -0.0109 7.4891008 Err 0.5D-05 /E -/E 45: 6 K 2 5 K 2 F 12 10 /E 7.4892081 -0.0078 7.4892003 Err 0.5D-05 /E -/E 46: 6 K 2 5 K 2 F 14 12 /E 7.4891169 -0.0046 7.4891123 Err 0.5D-05 /E -/E 47: 6 2 4 5 2 3 F 12 10 /A 7.8013936 0.0226 7.8014162 Err 0.5D-05 /A -/A 48: 6 2 4 5 2 3 F 14 12 /A 7.8014949 0.0145 7.8015094 Err 0.5D-05 /A -/A 49: 6 2 4 5 2 3 F 10 8 /A 7.8015026 0.0169 7.8015195 Err 0.5D-05 /A -/A 50: 6 K -2 5 K -2 F 12 10 /E 7.8012747 -0.0067 7.8012680 Err 0.5D-05 /E -/E 51: 6 K -2 5 K -2 F 14 12 /E 7.8013763 -0.0062 7.8013701 Err 0.5D-05 /E -/E 52: 6 K -2 5 K -2 F 10 8 /E 7.8013840 -0.0031 7.8013809 Err 0.5D-05 /E -/E 53: 6 1 5 5 1 4 F 10 8 /A 7.8927425 -0.0184 7.8927241 Err 0.5D-05 /A -/A 54: 6 1 5 5 1 4 F 14 12 /A 7.8927750 -0.0222 7.8927528 Err 0.5D-05 /A -/A 55: 6 1 5 5 1 4 F 12 10 /A 7.8928653 -0.0175 7.8928478 Err 0.5D-05 /A -/A 56: 6 K -1 5 K -1 F 10 8 /E 7.8926932 0.0136 7.8927068 Err 0.5D-05 /E -/E 57: 6 K -1 5 K -1 F 14 12 /E 7.8927257 0.0117 7.8927374 Err 0.5D-05 /E -/E 58: 6 K -1 5 K -1 F 12 10 /E 7.8928160 0.0169 7.8928329 Err 0.5D-05 /E -/E 59: 7 1 7 6 1 6 F 16 14 /A 8.1548107 -0.0056 8.1548051 Err 0.5D-05 /A -/A 60: 7 1 7 6 1 6 F 12 10 /A 8.1548381 -0.0006 8.1548375 Err 0.5D-05 /A -/A 61: 7 1 7 6 1 6 F 14 12 /A 8.1548833 -0.0049 8.1548784 Err 0.5D-05 /A -/A 62: 7 K 1 6 K 1 F 12 10 /E 8.1548233 0.0008 8.1548241 Err 0.5D-05 /E -/E 63: 7 K 1 6 K 1 F 16 14 /E 8.1547959 -0.0001 8.1547958 Err 0.5D-05 /E -/E 64: 7 K 1 6 K 1 F 14 12 /E 8.1548685 0.0010 8.1548695 Err 0.5D-05 /E -/E 65: 7 0 7 6 0 6 F 16 14 /A 8.3301255 0.0038 8.3301293 Err 0.5D-05 /A -/A 66: 7 0 7 6 0 6 F 12 10 /A 8.3301278 0.0015 8.3301293 Err 0.5D-05 /A -/A 67: 7 0 7 6 0 6 F 14 12 /A 8.3303083 0.0040 8.3303123 Err 0.5D-05 /A -/A 68: 7 K 0 6 K 0 F 16 14 /E 8.3301022 0.0077 8.3301099 Err 0.5D-05 /E -/E 69: 7 K 0 6 K 0 F 12 10 /E 8.3301044 0.0055 8.3301099 Err 0.5D-05 /E -/E 70: 7 K 0 6 K 0 F 14 12 /E 8.3302849 0.0068 8.3302917 Err 0.5D-05 /E -/E 71: 7 2 6 6 2 5 F 12 10 /A 8.7120289 0.0044 8.7120333 Err 0.5D-05 /A -/A 72: 7 2 6 6 2 5 F 16 14 /A 8.7120313 0.0020 8.7120333 Err 0.5D-05 /A -/A 73: 7 2 6 6 2 5 F 14 12 /A 8.7121133 0.0031 8.7121164 Err 0.5D-05 /A -/A 74: 7 K 2 6 K 2 F 12 10 /E 8.7120282 -0.0064 8.7120218 Err 0.5D-05 /E -/E 75: 7 K 2 6 K 2 F 16 14 /E 8.7120305 -0.0087 8.7120218 Err 0.5D-05 /E -/E 76: 7 K 2 6 K 2 F 14 12 /E 8.7121126 -0.0094 8.7121032 Err 0.5D-05 /E -/E 77: 7 2 5 6 2 4 F 14 12 /A 9.1700999 0.0138 9.1701137 Err 0.5D-05 /A -/A 78: 7 2 5 6 2 4 F 16 14 /A 9.1701944 0.0180 9.1702124 Err 0.5D-05 /A -/A 79: 7 2 5 6 2 4 F 12 10 /A 9.1701988 0.0136 9.1702124 Err 0.5D-05 /A -/A 80: 7 K -2 6 K -2 F 14 12 /E 9.1700157 -0.0033 9.1700124 Err 0.5D-05 /E -/E 81: 7 K -2 6 K -2 F 16 14 /E 9.1701102 -0.0024 9.1701078 Err 0.5D-05 /E -/E 82: 7 K -2 6 K -2 F 12 10 /E 9.1701147 -0.0069 9.1701078 Err 0.5D-05 /E -/E 83: 7 1 6 6 1 5 F 12 10 /A 9.1568314 -0.0184 9.1568130 Err 0.5D-05 /A -/A 84: 7 1 6 6 1 5 F 16 14 /A 9.1568573 -0.0174 9.1568399 Err 0.5D-05 /A -/A 85: 7 1 6 6 1 5 F 14 12 /A 9.1569683 -0.0175 9.1569508 Err 0.5D-05 /A -/A 86: 7 K -1 6 K -1 F 16 14 /E 9.1568020 0.0110 9.1568130 Err 0.5D-05 /E -/E 87: 7 K -1 6 K -1 F 12 10 /E 9.1567760 0.0110 9.1567870 Err 0.5D-05 /E -/E 88: 7 K -1 6 K -1 F 14 12 /E 9.1569130 0.0129 9.1569259 Err 0.5D-05 /E -/E 89: 8 1 8 7 1 7 F 18 16 /A 9.2884667 -0.0054 9.2884613 Err 0.5D-05 /A -/A 90: 8 1 8 7 1 7 F 14 12 /A 9.2884877 -0.0079 9.2884798 Err 0.5D-05 /A -/A 91: 8 1 8 7 1 7 F 16 14 /A 9.2885350 -0.0030 9.2885320 Err 0.5D-05 /A -/A 92: 8 K 1 7 K 1 F 18 16 /E 9.2884504 -0.0024 9.2884480 Err 0.5D-05 /E -/E 93: 8 K 1 7 K 1 F 14 12 /E 9.2884713 0.0020 9.2884733 Err 0.5D-05 /E -/E 94: 8 K 1 7 K 1 F 16 14 /E 9.2885187 -0.0085 9.2885102 Err 0.5D-05 /E -/E 95: 8 0 8 7 0 7 F 18 16 /A 9.4250055 -0.0035 9.4250020 Err 0.5D-05 /A -/A 96: 8 0 8 7 0 7 F 14 12 /A 9.4250105 -0.0007 9.4250098 Err 0.5D-05 /A -/A 97: 8 0 8 7 0 7 F 16 14 /A 9.4251622 -0.0018 9.4251604 Err 0.5D-05 /A -/A 98: 8 K 0 7 K 0 F 18 16 /E 9.4249824 0.0041 9.4249865 Err 0.5D-05 /E -/E 99: 8 K 0 7 K 0 F 14 12 /E 9.4249873 0.0056 9.4249929 Err 0.5D-05 /E -/E 100: 8 K 0 7 K 0 F 16 14 /E 9.4251391 0.0053 9.4251444 Err 0.5D-05 /E -/E 101: 8 2 7 7 2 6 F 14 12 /A 9.9238924 0.0052 9.9238976 Err 0.5D-05 /A -/A 102: 8 2 7 7 2 6 F 18 16 /A 9.9238938 0.0038 9.9238976 Err 0.5D-05 /A -/A 103: 8 2 7 7 2 6 F 16 14 /A 9.9239732 0.0051 9.9239783 Err 0.5D-05 /A -/A 104: 8 K 2 7 K 2 F 14 12 /E 9.9238699 -0.0026 9.9238673 Err 0.5D-05 /E -/E 105: 8 K 2 7 K 2 F 18 16 /E 9.9238713 -0.0040 9.9238673 Err 0.5D-05 /E -/E 106: 8 K 2 7 K 2 F 16 14 /E 9.9239507 0.0016 9.9239523 Err 0.5D-05 /E -/E 107: 8 2 6 7 2 5 F 16 14 /A 10.5396701 -0.0087 10.5396614 Err 0.5D-05 /A -/A 108: 8 2 6 7 2 5 F 18 16 /A 10.5397387 -0.0053 10.5397334 Err 0.5D-05 /A -/A 109: 8 2 6 7 2 5 F 14 12 /A 10.5397388 -0.0054 10.5397334 Err 0.5D-05 /A -/A 110: 8 K -2 7 K -2 F 18 16 /E 10.5396620 -0.0006 10.5396614 Err 0.5D-05 /E -/E 111: 8 K -2 7 K -2 F 14 12 /E 10.5396621 -0.0007 10.5396614 Err 0.5D-05 /E -/E 112: 8 K -2 7 K -2 F 16 14 /E 10.5395934 -0.0011 10.5395923 Err 0.5D-05 /E -/E 113: 8 1 7 7 1 6 F 16 14 /A 10.3925544 -0.0087 10.3925457 Err 0.5D-05 /A -/A 114: 8 K -1 7 K -1 F 18 16 /E 10.3923596 0.0096 10.3923692 Err 0.5D-05 /E -/E 115: 8 K -1 7 K -1 F 14 12 /E 10.3923372 0.0087 10.3923459 Err 0.5D-05 /E -/E 116: 8 K -1 7 K -1 F 16 14 /E 10.3924941 -0.0013 10.3924928 Err 0.5D-05 /E -/E Maximum (obs-calc)/err in line 47 0.0000226 Lines fitted = 116 MICROWAVE RMS = 0.009151 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.830126 = [(sum((o-c)/err)^2)/n]^(1/2) RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 116 0.009151 0.009939 Parameters and Errors BJ 0.627881637 { 0.000000283} BK 1.676244972 { 0.000016040} B- 0.075274211 { 0.000000638} DJ 0.222877E-6 { 0.002599E-6} DJK -2.088937E-6 { 0.068629E-6} dj 0.051794E-6 { 0.002960E-6} chi_z 0.001156900 { 0.000062908} chi_- 0.005747238 { 0.000091442} chi_xz 0.001450000 { fixed } \F 159.936196218 { derived} V1n 12126.099334 { 39.616953} \rho 0.011273717 { derived} beta 0.264694961 { 0.008695284} F0 158.321800000 { fixed } \delta 0.726259123 { derived} Standard Deviation 0.009618 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 2.304126608 0.000016064 B_x 0.703155848 0.000000765 B_y 0.552607426 0.000000623 Ray's kappa -0.82809 F0(calc) 158.321800000 0.000000000 I_alpha 3.192100330 0.000000000 <(i,x) <(i,y) <(i,z) 48.3884 90.0000 41.6116 d<(i,x) d<(i,y) d<(i,z) 0.9672 0.0000 0.9672 V1n_1 4.838693 kj +/- 0.015808 kj 1.155674 kcal +/- 0.003776 kcal 404.483079 cm +/- 1.3215 cm s= 33.697047 Errors of fitted linear combinations 0.000000283 0.000016040 0.000000638 0.000000003 0.000000069 0.000000003 0.000062908 0.000091442 39.616953258 0.008695284 Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.078 1.000 B- 0.272 0.490 1.000 DJ 0.722 0.227 0.172 1.000 DJK 0.450 -0.303 0.180 -0.230 1.000 dj 0.259 0.343 0.945 0.210 0.113 1.000 chi_z -0.052 0.002 0.017 -0.027 -0.024 0.020 1.000 chi_- 0.008 0.009 0.048 0.015 -0.003 0.047 0.231 1.000 V1n_1 0.062 0.000 0.020 0.055 -0.080 -0.019 0.001 0.017 1.000 beta_1 -0.159 0.089 -0.148 -0.023 -0.081 -0.094 -0.002 -0.023 -0.829 1.000 strongest correlation between 6 and 3 ( 0.9446) Freedom Cofreedom Matrix of linear comb. BJ 0.240 BK 0.949 0.530 B- 0.955 0.752 0.204 DJ 0.439 0.933 0.963 0.260 DJK 0.662 0.972 0.991 0.713 0.374 dj 0.963 0.841 0.301 0.963 0.996 0.239 chi_z 0.999 1.000 1.000 0.999 1.000 1.000 0.970 chi_- 1.000 1.000 0.999 1.000 1.000 0.999 0.973 0.971 V1n_1 0.998 0.990 0.994 0.999 0.997 0.997 1.000 1.000 0.522 beta_1 0.993 0.978 0.975 0.999 0.997 0.987 1.000 1.000 0.552 0.497 minimum cofreedom between 6 and 3 ( 0.3014) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.219545D-01 0.351 0.112 0.677 0.267 0.086 0.570 0.000 0.007 0.011-0.048 0.420220D-01 0.660-0.088-0.341 0.601 0.052-0.275-0.012-0.004 0.030-0.021 0.859335D-01 -0.339 0.283-0.011 0.499-0.738 0.052 0.007 0.003 0.001 0.099 0.142197D+00 0.027 0.031-0.026 0.031 0.119 0.049-0.004-0.009-0.688 0.711 0.364144D+00 -0.044-0.806-0.237 0.039-0.229 0.482 0.025 0.020-0.060-0.026 0.768585D+00 -0.009 0.010 0.012 0.019 0.029-0.033 0.708 0.705-0.008 0.001 0.122786D+01 0.007-0.005 0.005-0.016-0.020-0.007-0.705 0.709-0.008 0.002 0.153164D+01 -0.117 0.182-0.327 0.100 0.289 0.365-0.007 0.017 0.610 0.497 0.224118D+01 -0.349 0.221-0.315 0.334 0.433 0.292-0.023 0.005-0.360-0.463 0.357449D+01 -0.434-0.408 0.402 0.441 0.327-0.377-0.031-0.017 0.141 0.137