\------------------------------------------------------------------------------ \ block I: COMMENT (first symbol is not printed) \------------------------------------------------------------------------------ __ ||___________________________________________________________________________ || | || Methyl carbamate + H2O MECB1W | || | || 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 0 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 1.565564772 ! = 0.5 (B.x+B.y) = 0.5*(B+C) GHz BK 6.491210998 ! = B.z - 0.5 (B.x+B.y) = A - 0.5*(B+C) GHz B- .141755935 ! = 0.5 (B.x-B.y) = 0.5*(B-C) GHz DJ .474000E-6 ! GHz Pickett -0.4744( 32)E-03 DJK .765000E-6 ! GHz " -0.7633(251)E-03 DK 0.0 ! GHz " 0.000(100)E-36 dj .098000E-6 ! GHz " -0.097971731( 0)E-03 dk 0.0 ! GHz " 0.000(100)E-36 chi_z .001627467 ! chi zz(a) GHz GHz chi_- .006407200 ! chi_xx(b) - chi_yy(c) GHz \F 164.188660000 ! del cart en GHz V1n 11304.467862 ! valor barrera rot int GHz --> Gaussian o valor semejante rho .03200000000 ! del cart beta .2600000000 ! del cart gamma 0.0000 ! del cart \Dpi2J 1.000000E-6 \Dpi2K 1.000000E-6 \Dpi2- 1.000000E-6 F0 157.6846 ! 505.791/top inertia CART \------------------------------------------------------------------------------ \ 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 gamma \ dqu Dpi2J \ dqu Dpi2K \ dqu Dpi2- \------------------------------------------------------------------------------ \ block V: TORSIONAL SYMMETRY \------------------------------------------------------------------------------ /A S 0 ! A species /E S 1 ! E species \------------------------------------------------------------------------------ \ block VI: TORSIONAL STATES \------------------------------------------------------------------------------ V 0 ! B 1 para el top 1 (solo tenemos 1) ver instrucciones para dos \------------------------------------------------------------------------------ \ block VII: TRANSITIONS \---------------------------- -------------------------------------------------- \ \ a-type transitions \ 1 0 1 0 0 0 S 1 F 0 2 = 3130.3535 MHz F 4 2 = 3131.0881 MHz F 2 2 = 3131.5700 MHz \ 1 0 1 0 0 0 S 2 F 0 2 = 3130.2887 MHz F 4 2 = 3131.0265 MHz F 2 2 = 3131.5087 MHz \ \ 2 1 2 1 1 1 S 1 F 2 2 = 5977.2000 MHz F 6 4 = 5978.6373 MHz F 2 0 = 5978.9941 MHz F 4 2 = 5979.2097 MHz F 4 4 = 5979.9247 MHz \ 2 1 2 1 1 1 S 2 F 2 2 = 5978.1077 MHz F 6 4 = 5979.5333 MHz F 2 0 = 5979.8787 MHz F 4 2 = 5980.1150 MHz F 4 4 = 5980.8162 MHz \ 2 0 2 1 0 1 S 1 F 2 2 = 6252.1975 MHz F 6 4 = 6252.9988 MHz F 4 2 = 6253.0780 MHz F 2 0 = 6253.4032 MHz F 4 4 = 6253.5653 MHz \ 2 0 2 1 0 1 S 2 F 2 2 = 6252.0691 MHz F 6 4 = 6252.8742 MHz F 2 0 = 6253.2874 MHz F 4 4 = 6253.4493 MHz \ 2 1 1 1 1 0 S 1 F 2 0 = 6544.4333 MHz F 4 4 = 6545.0572 MHz F 6 4 = 6545.8164 MHz F 4 2 = 6546.2491 MHz F 2 2 = 6547.4467 MHz \ 2 1 1 1 1 0 S 2 F 2 0 = 6543.3098 MHz F 4 4 = 6543.9056 MHz F 6 4 = 6544.6753 MHz F 4 2 = 6545.1003 MHz F 2 2 = 6546.3034 MHz \ \ 3 1 3 2 1 2 S 1 F 8 6 = 8962.3861 MHz F 6 4 = 8962.5823 MHz F 4 2 = 8962.5823 MHz \ 3 1 3 2 1 2 S 2 F 8 6 = 8962.5482 MHz F 4 2 = 8962.7450 MHz F 6 4 = 8962.7450 MHz \ 3 0 3 2 0 2 S 1 F 4 4 = 9355.5560 MHz F 8 6 = 9356.3566 MHz F 4 2 = 9356.4412 MHz F 6 4 = 9356.4481 MHz F 6 6 = 9357.0095 MHz \ 3 0 3 2 0 2 S 2 F 4 4 = 9355.3939 MHz F 8 6 = 9356.1761 MHz F 4 2 = 9356.2615 MHz F 6 4 = 9356.2678 MHz F 6 6 = 9356.8447 MHz \ 3 2 2 2 2 1 S 1 F 4 2 = 9393.0320 MHz F 8 6 = 9393.3273 MHz F 6 4 = 9393.8533 MHz \ 3 2 2 2 2 1 S 2 F 4 2 = 9405.5073 MHz F 8 6 = 9405.7893 MHz F 6 4 = 9406.3114 MHz \ 3 2 1 2 2 0 S 1 F 4 2 = 9430.1335 MHz F 8 6 = 9430.4049 MHz F 6 4 = 9430.8667 MHz \ 3 2 1 2 2 0 S 2 F 4 2 = 9417.2947 MHz F 8 6 = 9417.5734 MHz F 6 4 = 9418.0219 MHz \ 3 1 2 2 1 1 S 1 F 4 2 = 9812.6204 MHz F 8 6 = 9812.8214 MHz F 6 4 = 9812.9446 MHz \ 3 1 2 2 1 1 S 2 F 4 2 = 9812.1046 MHz F 8 6 = 9812.3044 MHz F 6 4 = 9812.4261 MHz \ \ 4 1 4 3 1 3 S 1 F 10 8 = 11939.4715 MHz F 6 4 = 11939.5822 MHz F 8 6 = 11939.5822 MHz \ 4 1 4 3 1 3 S 2 F 10 8 = 11939.4595 MHz F 6 4 = 11939.5698 MHz F 8 6 = 11939.5698 MHz \ 4 0 4 3 0 3 S 1 F 10 8 = 12432.2894 MHz F 6 4 = 12432.3210 MHz F 8 6 = 12432.3965 MHz \ 4 0 4 3 0 3 S 2 F 10 8 = 12432.0642 MHz F 6 4 = 12432.0935 MHz F 8 6 = 12432.1730 MHz \ 4 2 3 3 2 2 S 1 F 6 4 = 12517.1903 MHz F 10 8 = 12517.2521 MHz F 8 6 = 12517.4826 MHz \ 4 2 3 3 2 2 S 2 F 6 4 = 12529.4097 MHz F 10 8 = 12529.4749 MHz F 8 6 = 12529.7224 MHz \ 4 2 2 3 2 1 S 1 F 6 4 = 12609.4581 MHz F 10 8 = 12609.5055 MHz F 8 6 = 12609.6413 MHz \ 4 2 2 3 2 1 S 2 F 6 4 = 12596.7416 MHz F 10 8 = 12596.7785 MHz F 8 6 = 12596.9010 MHz \ 4 1 3 3 1 2 S 1 F 6 4 = 13072.3453 MHz F 10 8 = 13072.4192 MHz F 8 6 = 13072.4840 MHz \ 4 1 3 3 1 2 S 2 F 6 4 = 13071.8769 MHz F 10 8 = 13071.9540 MHz F 8 6 = 13072.0192 MHz \ \ 5 1 5 4 1 4 S 1 F 12 10 = 14908.1476 MHz F 8 6 = 14908.2099 MHz F 10 8 = 14908.2254 MHz \ 5 1 5 4 1 4 S 2 F 12 10 = 14908.0688 MHz F 8 6 = 14908.1313 MHz F 10 8 = 14908.1476 MHz \ 5 0 5 4 0 4 S 1 F 12 10 = 15472.8643 MHz F 8 6 = 15472.8792 MHz F 10 8 = 15472.9913 MHz \ 5 0 5 4 0 4 S 2 F 12 10 = 15472.6053 MHz F 8 6 = 15472.6227 MHz F 10 8 = 15472.7314 MHz \ 5 2 4 4 2 3 S 1 F 8 6 = 15634.9173 MHz F 12 10 = 15634.9173 MHz F 10 8 = 15635.0543 MHz \ 5 2 4 4 2 3 S 2 F 8 6 = 15640.5007 MHz F 12 10 = 15640.5007 MHz F 10 8 = 15640.6538 MHz \ 5 2 3 4 2 2 S 1 F 8 6 = 15817.6104 MHz F 12 10 = 15817.6104 MHz F 10 8 = 15817.6353 MHz \ 5 2 3 4 2 2 S 2 F 12 10 = 15811.3957 MHz F 8 6 = 15811.3957 MHz \ 5 1 4 4 1 3 S 1 F 8 6 = 16321.6714 MHz F 12 10 = 16321.7144 MHz F 10 8 = 16321.7690 MHz \ 5 1 4 4 1 3 S 2 F 8 6 = 16321.1635 MHz F 12 10 = 16321.2056 MHz F 10 8 = 16321.2568 MHz \ \ b-type transitions \ 1 1 1 0 0 0 S 1 F 0 2 = 9480.2615 MHz F 4 2 = 9481.3378 MHz F 2 2 = 9482.0512 MHz \ 1 1 1 0 0 0 S 2 F 0 2 = 9477.5548 MHz F 4 2 = 9478.6163 MHz F 2 2 = 9479.3219 MHz \ 1 1 0 1 0 1 S 1 F 2 2 = 6632.4084 MHz F 2 4 = 6632.8878 MHz F 4 2 = 6633.6153 MHz F 2 0 = 6633.6153 MHz F 4 4 = 6634.0890 MHz F 0 2 = 6635.4137 MHz \ 1 1 0 1 0 1 S 2 F 2 2 = 6632.5448 MHz F 2 4 = 6633.0377 MHz F 4 2 = 6633.7360 MHz F 4 4 = 6634.2146 MHz Err 100. ! error for tetsing exclusion \ 2 1 2 1 0 1 S 1 F 6 4 = 12328.8866 MHz F 2 0 = 12328.9066 MHz F 4 2 = 12329.6944 MHz \ 2 1 2 1 0 1 S 2 F 6 4 = 12327.1273 MHz F 2 0 = 12327.1460 MHz F 4 2 = 12327.9338 MHz \ 2 1 1 2 0 2 S 1 F 4 4 = 6925.5731 MHz F 4 6 = 6926.1393 MHz F 6 4 = 6926.3493 MHz F 4 2 = 6926.4649 MHz F 2 4 = 6926.7780 MHz F 6 6 = 6926.9092 MHz F 2 2 = 6927.6562 MHz \ 2 1 1 2 0 2 S 2 F 4 4 = 6924.7020 MHz F 4 6 = 6925.2587 MHz F 6 4 = 6925.4684 MHz F 2 4 = 6925.8961 MHz F 6 6 = 6926.0346 MHz F 2 2 = 6926.7780 MHz \ 3 0 3 2 1 2 S 1 F 6 4 = 3279.8312 MHz F 8 6 = 3280.4718 MHz F 4 2 = 3280.9527 MHz \ 3 0 3 2 1 2 S 2 F 6 4 = 3281.2913 MHz F 8 6 = 3281.9260 MHz \ 3 1 3 2 0 2 S 1 F 4 2 = 15038.0677 MHz F 8 6 = 15038.2743 MHz F 6 4 = 15039.1960 MHz \ 3 1 3 2 0 2 S 2 F 4 2 = 15036.5954 MHz F 8 6 = 15036.7997 MHz F 6 4 = 15037.7265 MHz \ 3 1 2 3 0 3 S 1 F 6 6 = 7382.0706 MHz F 4 6 = 7382.9554 MHz F 6 4 = 7382.9554 MHz F 8 8 = 7383.3747 MHz F 4 4 = 7383.8304 MHz \ 3 1 2 3 0 3 S 2 F 6 6 = 7380.8606 MHz F 8 6 = 7381.5153 MHz F 6 8 = 7381.5153 MHz F 4 6 = 7381.7535 MHz F 6 4 = 7381.7535 MHz F 8 8 = 7382.1647 MHz F 4 4 = 7382.6210 MHz \ 4 0 4 3 1 3 S 1 F 8 6 = 6749.6492 MHz F 10 8 = 6750.3724 MHz F 6 4 = 6750.6867 MHz \ 4 0 4 3 1 3 S 2 F 8 6 = 6750.7248 MHz F 10 8 = 6751.4442 MHz F 6 4 = 6751.7686 MHz \ 5 0 5 4 1 4 S 1 F 10 8 = 10283.0539 MHz F 12 10 = 10283.7641 MHz F 8 6 = 10283.9938 MHz \ 5 0 5 4 1 4 S 2 F 10 8 = 10283.8717 MHz F 12 10 = 10284.5804 MHz F 8 6 = 10284.8144 MHz \ \------------------------------------------------------------------------------ \-------------------end of data------------------------------------------------