\------------------------------------------------------------------------------ \ block I: COMMENT (first symbol is not printed) \------------------------------------------------------------------------------ __ ||___________________________________________________________________________ || | || Methyl carbamate + (H2O)2 | || | || All lines fitted as absolute frequencies with | || resolved N nuclear quadrupole hyperfine structure | ||___________________________________________________________________________| || \----------------------------------------------------------------------------- \ block II: CONTROL PARAMETERS any sensible combination out of: \ \ nzyk ncycl aprint print xprint ints orger \ eval dfreq maxm maxvm woods ndata nfold \ spin ntop adjf rofit defer eps weigf \ convg lambda fitscl freq_l freq_h limit svderr \ temp reduct \ \------------------------------------------------------------------------------ adjf 9 ncyc 100 print 4 ntop 1 reduc 0 ints 0 woods 33 freq 1.0 30.0 limit 0.5 spin 2 defer 0.000005 \------------------------------------------------------------------------------ \ block III: MOLECULAR PARAMETERS (all in GHz), allowed parameters: \ \ rotation: BJ ; = 0.5 (B.x+B.y) \ BK ; = B.z - 0.5 (B.x+B.y) \ B- ; = 0.5 (B.x-B.y) \ cd: DJ DJK DK dj dk H_J HJK HKJ H_K h_j hjk h_k \ quadr: chi_zz chi- chi_xy chi_xz chi_yz \ spin-rot: C+ C_z C- \ top-top: F12 Vss Vcc \ int-rot: V1n_1 V2n_1 F_1 rho_1 beta_1 gamma_1 \ Dpi2J_1 Dpi2K_1 Dpi2-_1 Dc3J_1 \ F0_1 ; inverse of I_alpha (GHz) = ca 157-159 GHz \ delta_1 ; the angle between internal rotation axis \ and the principal inertial axis z \ epsil_1 ; the angle between principal inertial axis x \ and the projection of int.rot. axis onto \ xy plane \ [ NOTE: _2 and _3 can also be used instead of _1 \ omission of suffix _1 specifies identical tops ] \ dipole: mu_x mu_y mu_z \------------------------------------------------------------------------------ \ \ BJ .967838757 ! = 0.5 (B.x+B.y) = 0.5*(B+C) GHz BK 2.851341706 ! = B.z - 0.5 (B.x+B.y) = A - 0.5*(B+C) GHz B- .116014717 ! = 0.5 (B.x-B.y) = 0.5*(B-C) GHz DJ 0.000000E-6 ! GHz Pickett -0.4744( 32)E-03 DJK 0.000000E-6 ! GHz " -0.7633(251)E-03 DK 0.000000E-6 ! GHz " 0.000(100)E-36 dj 0.000000E-6 ! GHz " -0.097971731( 0)E-03 dk 0.000000E-6 ! GHz " 0.000(100)E-36 chi_z .001345793 ! chi zz(a) GHz GHz chi_- .006215788 ! chi_xx(b) - chi_yy(c) GHz F 174.086969331 ! del cart en GHz V1n 12500.000000 ! valor barrera rot int GHz --> Gaussian o valor semejante rho .017000000 ! del cart 0.0156 beta 0.100000000 ! del cart 2.789 gamma 0.000000000 ! del cart \Dpi2J 1.000000E-6 \Dpi2K 1.000000E-6 \Dpi2- 1.000000E-6 F0 158.321800000 ! 158.3218 is from I_alpha=3.1921 fitted for MCB_1W \------------------------------------------------------------------------------ \ block IV: FITTING OF PARAMETERS \------------------------------------------------------------------------------ fit BJ fit BK fit B- fit DJ fit DJK \ fit DK fit dj \ fit dk fit chi_z fit chi_- \ dqx F \ fit F0 \ fit delta dqu V1n \ dqu rho ! ojo para estos: dqu es un tipo de ajuste (ver instruc.) dqu beta \ dqu Dpi2J \ dqu Dpi2K \ dqu Dpi2- \ dqu gamma \------------------------------------------------------------------------------ \ block V: TORSIONAL SYMMETRY \------------------------------------------------------------------------------ /A S 0 ! A species /E S 1 ! E species \------------------------------------------------------------------------------ \ block VI: TORSIONAL STATES \------------------------------------------------------------------------------ V 0 \------------------------------------------------------------------------------ \ block VII: TRANSITIONS \---------------------------- -------------------------------------------------- 2 1 2 1 1 1 S 1 F 2 2 = 3637.7825 MHz S 1 F 6 4 = 3639.1902 MHz S 1 F 2 0 = 3639.6074 MHz S 1 F 4 2 = 3639.6681 MHz S 1 F 4 4 = 3640.4090 MHz \ 2 1 2 1 1 1 S 2 F 6 4 = 3639.3289 MHz S 2 F 2 0 = 3639.7424 MHz S 2 F 4 2 = 3639.8169 MHz S 2 F 4 4 = 3640.5463 MHz \ 2 0 2 1 0 1 S 1 F 2 2 = 3856.4916 MHz S 1 F 6 4 = 3857.1818 MHz S 1 F 4 2 = 3857.2911 MHz S 1 F 2 0 = 3857.5180 MHz S 1 F 4 4 = 3857.7074 MHz \ 2 0 2 1 0 1 S 2 F 6 4 = 3.8571505 F 4 2 = 3.8572503 F 2 0 = 3.8574655 F 4 4 = 3.8576465 \ 2 1 1 1 1 0 S 1 F 6 4 = 4.1033898 F 4 2 = 4.1037469 \ 2 1 1 1 1 0 S 2 F 2 0 = 4.1019105 F 6 4 = 4.1031758 F 4 2 = 4.1035210 \ 3 1 3 2 1 2 S 1 F 8 6 = 5.4503337 F 6 4 = 5.4505117 F 4 2 = 5.4505144 \ 3 1 3 2 1 2 S 2 F 8 6 = 5.4503445 F 6 4 = 5.4505315 F 4 2 = 5.4505315 \ 3 0 3 2 0 2 S 1 F 4 4 = 5.7500414 F 8 6 = 5.7507762 F 4 2 = 5.7508271 F 6 4 = 5.7509165 \ 3 0 3 2 0 2 S 2 F 4 4 = 5.7499826 F 8 6 = 5.7507211 F 4 2 = 5.7507762 F 6 4 = 5.7508627 \ 3 2 2 2 2 1 S 1 F 4 2 = 5.8066817 F 8 6 = 5.8069283 F 6 4 = 5.8073621 \ 3 2 1 2 2 0 S 1 F 4 2 = 5.8629845 F 8 6 = 5.8631877 F 6 4 = 5.8634946 F 4 4 = 5.8637688 \ 3 1 2 2 1 1 S 1 F 4 2 = 6.1457655 F 8 6 = 6.1459687 F 6 4 = 6.1460740 \ 3 1 2 2 1 1 S 2 F 4 2 = 6.1456361 F 8 6 = 6.1458353 F 6 4 = 6.1459350 \ 4 1 4 3 1 3 S 1 F 10 8 = 7.2518614 F 6 4 = 7.2519606 F 8 6 = 7.2519772 \ 4 1 4 3 1 3 S 2 F 10 8 = 7.2518455 F 6 4 = 7.2519456 F 8 6 = 7.2519608 \ 4 0 4 3 0 3 S 1 F 10 8 = 7.6042893 F 6 4 = 7.6043048 F 8 6 = 7.6044632 \ 4 0 4 3 0 3 S 2 F 10 8 = 7.6042248 F 6 4 = 7.6042412 F 8 6 = 7.6043989 \ 4 2 3 3 2 2 S 1 F 6 4 = 7.7315774 F 10 8 = 7.7316186 F 8 6 = 7.7318225 \ 4 2 3 3 2 2 S 2 F 6 4 = 7.7334356 F 10 8 = 7.7334902 F 8 6 = 7.7337011 \ 4 2 2 3 2 1 S 1 F 6 4 = 7.8699806 F 10 8 = 7.8700128 F 8 6 = 7.8700536 \ 4 2 2 3 2 1 S 2 F 6 4 = 7.8679455 F 10 8 = 7.8679729 F 8 6 = 7.8680049 \ 4 1 3 3 1 2 S 1 F 6 4 = 8176.7284 MHz Err 10.0 F 10 8 = 8.1767947 F 8 6 = 8.1768684 \ 4 1 3 3 1 2 S 2 F 10 8 = 8.1766561 F 8 6 = 8.1767284 F 6 4 = 8.1765748 \ 5 1 5 4 1 4 S 1 F 12 10 = 9.0417821 F 8 6 = 9.0418472 F 10 8 = 9.0418734 \ 5 1 5 4 1 4 S 2 F 12 10 = 9.0417536 F 8 6 = 9.0418161 F 10 8 = 9.0418443 \ 5 0 5 4 0 4 S 1 F 8 6 = 9.4100584 F 12 10 = 9.4100584 F 10 8 = 9.4102549 \ 5 0 5 4 0 4 S 2 F 8 6 = 9.4099905 F 12 10 = 9.4099905 F 10 8 = 9.4101832 \ 5 2 3 4 2 2 S 1 F 10 8 = 9.9149664 F 12 10 = 9.9150281 F 8 6 = 9.9150427 \ 5 2 3 4 2 2 S 2 F 10 8 = 9.9142555 F 12 10 = 9.9143197 F 8 6 = 9.9143197 \ 5 2 4 4 2 3 S 1 F 8 6 = 9.6468493 F 12 10 = 9.6468739 F 10 8 = 9.6469961 \ 5 2 4 4 2 3 S 2 F 8 6 = 9.6473424 F 12 10 = 9.6473615 F 10 8 = 9.6474900 \ 5 1 4 4 1 3 S 1 F 8 6 = 10.1906460 F 12 10 = 10.1906836 F 10 8 = 10.1907598 \ 5 1 4 4 1 3 S 2 F 8 6 = 10.1904826 F 12 10 = 10.1905299 F 10 8 = 10.1906056 \ 6 1 6 5 1 5 S 1 F 14 12 = 10.8189601 F 10 8 = 10.8190064 F 12 10 = 10.8190437 \ 6 1 6 5 1 5 S 2 F 14 12 = 10.8189264 F 10 8 = 10.8189719 F 12 10 = 10.8190064 \ 6 0 6 5 0 5 S 1 F 10 8 = 11.1680467 F 14 12 = 11.1680467 F 12 10 = 11.1682520 \ 6 0 6 5 0 5 S 2 F 10 8 = 11.1679795 F 14 12 = 11.1679795 F 12 10 = 11.1681840 \ 6 2 5 5 2 4 S 1 F 10 8 = 11.5504401 F 14 12 = 11.5504401 F 12 10 = 11.5505525 \ 6 2 5 5 2 4 S 2 F 10 8 = 11.5505383 F 14 12 = 11.5505383 F 12 10 = 11.5506513 \ 6 2 4 5 2 3 S 1 F 12 10 = 11.9956552 F 14 12 = 11.9957571 F 10 8 = 11.9957735 \ 6 2 4 5 2 3 S 2 F 12 10 = 11.9952782 F 14 12 = 11.9953786 F 10 8 = 11.9953936 \ 6 1 5 5 1 4 S 1 F 10 8 = 12.1813388 F 14 12 = 12.1813726 F 12 10 = 12.1814635 \ 6 1 5 5 1 4 S 2 F 10 8 = 12.1811621 F 14 12 = 12.1811949 F 12 10 = 12.1812854 \ 7 1 7 6 1 6 S 1 F 16 14 = 12.5831773 F 12 10 = 12.5832023 F 14 12 = 12.5832492 \ 7 1 7 6 1 6 S 2 F 16 14 = 12.5831297 F 12 10 = 12.5831697 F 14 12 = 12.5832178 \ 7 0 7 6 0 6 S 1 F 12 10 = 12.8868372 F 16 14 = 12.8868372 F 14 12 = 12.8870319 \ 7 0 7 6 0 6 S 2 F 12 10 = 12.8867734 F 16 14 = 12.8867734 F 14 12 = 12.8869672 \ 7 1 6 6 1 5 S 1 F 12 10 = 14.1414077 F 16 14 = 14.1414286 F 14 12 = 14.1415369 \ 7 1 6 6 1 5 S 2 F 12 10 = 14.1412103 F 16 14 = 14.1412317 F 14 12 = 14.1413411 \ 8 1 8 7 1 7 S 1 F 16 14 = 14.3350789 \ 8 0 8 7 0 7 S 1 F 18 16 = 14.5803192 F 14 12 = 14.5803192 F 16 14 = 14.5804900 \ 8 0 8 7 0 7 S 2 F 18 16 = 14.5802603 F 14 12 = 14.5802603 F 16 14 = 14.5804305 \ 9 0 9 8 0 8 S 1 F 20 18 = 16.2621838 F 16 14 = 16.2621838 F 18 16 = 16.2623249 \ 9 0 9 8 0 8 S 2 F 20 18 = 16.2621301 F 16 14 = 16.2621301 F 18 16 = 16.2622752 \------------------------------------------------------------------------------ \-------------------end of data------------------------------------------------