\------------------------------------------------------------------------------ \ block I: COMMENT (first symbol is not printed) \------------------------------------------------------------------------------ __ ||___________________________________________________________________________ || | || Methyl carbamate + (H2O)3 | || | || 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 chi_xz .00145 ! 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 0.280000000 ! del cart 2.789 delta 0.000000000 ! del cart \gamma 0.000100000 ! 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_- \ fit chi_xz \ 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 \---------------------------- -------------------------------------------------- 5 1 5 4 1 4 S 1 F 8 6 = 5862.3686 MHz F 10 8 = 5862.4021 MHz \ 5 1 5 4 1 4 S 2 F 12 10 = 5862.3035 MHz F 8 6 = 5862.3563 MHz F 10 8 = 5862.3891 MHz \ 5 0 5 4 0 4 S 1 F 12 10 = 6088.6712 MHz F 8 6 = 6088.6712 MHz F 10 8 = 6088.8676 MHz \ 5 0 5 4 0 4 S 2 F 12 10 = 6088.6712 MHz F 8 6 = 6088.6712 MHz F 10 8 = 6088.8676 MHz \ 5 2 4 4 2 3 S 1 F 8 6 = 6256.2689 MHz F 12 10 = 6256.2827 MHz F 10 8 = 6256.3998 MHz \ 5 2 4 4 2 3 S 2 F 8 6 = 6256.4440 MHz F 12 10 = 6256.4575 MHz F 10 8 = 6256.5735 MHz \ 5 2 3 4 2 2 S 1 F 10 8 = 6446.1328 MHz F 12 10 = 6446.2099 MHz F 8 6 = 6446.2099 MHz \ 5 2 3 4 2 2 S 2 F 10 8 = 6445.8668 MHz F 12 10 = 6445.9437 MHz F 8 6 = 6445.9437 MHz \ 5 1 4 4 1 3 S 1 F 8 6 = 6606.0963 MHz F 12 10 = 6606.1571 MHz F 10 8 = 6606.2152 MHz \ 5 1 4 4 1 3 S 2 F 8 6 = 6606.0789 MHz F 10 8 = 6606.2042 MHz \ 6 1 6 5 1 5 S 1 F 14 12 = 7012.9587 MHz F 10 8 = 7012.9921 MHz F 12 10 = 7013.0337 MHz \ 6 1 6 5 1 5 S 2 F 14 12 = 7012.9453 MHz F 10 8 = 7012.9827 MHz F 12 10 = 7013.0218 MHz \ 6 0 6 5 0 5 S 1 F 14 12 = 7221.4491 MHz F 10 8 = 7221.4491 MHz F 12 10 = 7221.6502 MHz \ 6 0 6 5 0 5 S 2 F 14 12 = 7221.4288 MHz F 10 8 = 7221.4288 MHz F 12 10 = 7221.6283 MHz \ 6 2 5 5 2 4 S 1 F 10 8 = 7489.0747 MHz F 14 12 = 7489.0747 MHz F 12 10 = 7489.1622 MHz \ 6 2 5 5 2 4 S 2 F 10 8 = 7489.1008 MHz F 12 10 = 7489.2003 MHz F 14 12 = 7489.1123 MHz \ 6 2 4 5 2 3 S 1 F 12 10 = 7801.4162 MHz F 14 12 = 7801.5094 MHz F 10 8 = 7801.5195 MHz \ 6 2 4 5 2 3 S 2 F 12 10 = 7801.2680 MHz F 14 12 = 7801.3701 MHz F 10 8 = 7801.3809 MHz \ 6 1 5 5 1 4 S 1 F 10 8 = 7892.7241 MHz F 14 12 = 7892.7528 MHz F 12 10 = 7892.8478 MHz \ 6 1 5 5 1 4 S 2 F 10 8 = 7892.7068 MHz F 14 12 = 7892.7374 MHz F 12 10 = 7892.8329 MHz \ 7 1 7 6 1 6 S 1 F 16 14 = 8154.8051 MHz F 12 10 = 8154.8375 MHz F 14 12 = 8154.8784 MHz \ 7 1 7 6 1 6 S 2 F 12 10 = 8154.8241 MHz F 16 14 = 8154.7958 MHz F 14 12 = 8154.8695 MHz \ 7 0 7 6 0 6 S 1 F 16 14 = 8330.1293 MHz F 12 10 = 8330.1293 MHz F 14 12 = 8330.3123 MHz \ 7 0 7 6 0 6 S 2 F 16 14 = 8330.1099 MHz F 12 10 = 8330.1099 MHz F 14 12 = 8330.2917 MHz \ 7 2 6 6 2 5 S 1 F 12 10 = 8712.0333 MHz F 16 14 = 8712.0333 MHz F 14 12 = 8712.1164 MHz \ 7 2 6 6 2 5 S 2 F 12 10 = 8712.0218 MHz F 16 14 = 8712.0218 MHz F 14 12 = 8712.1032 MHz \ 7 2 5 6 2 4 S 1 F 14 12 = 9170.1137 MHz F 16 14 = 9170.2124 MHz F 12 10 = 9170.2124 MHz \ 7 2 5 6 2 4 S 2 F 14 12 = 9170.0124 MHz F 16 14 = 9170.1078 MHz F 12 10 = 9170.1078 MHz \ 7 1 6 6 1 5 S 1 F 12 10 = 9156.8130 MHz F 16 14 = 9156.8399 MHz F 14 12 = 9156.9508 MHz \ 7 1 6 6 1 5 S 2 F 16 14 = 9156.8130 MHz F 12 10 = 9156.7870 MHz F 14 12 = 9156.9259 MHz \ 8 1 8 7 1 7 S 1 F 18 16 = 9288.4613 MHz F 14 12 = 9288.4798 MHz F 16 14 = 9288.5320 MHz \ 8 1 8 7 1 7 S 2 F 18 16 = 9288.4480 MHz F 14 12 = 9288.4733 MHz F 16 14 = 9288.5102 MHz \ 8 0 8 7 0 7 S 1 F 18 16 = 9425.0020 MHz F 14 12 = 9425.0098 MHz F 16 14 = 9425.1604 MHz \ 8 0 8 7 0 7 S 2 F 18 16 = 9424.9865 MHz F 14 12 = 9424.9929 MHz F 16 14 = 9425.1444 MHz \ 8 2 7 7 2 6 S 1 F 14 12 = 9923.8976 MHz F 18 16 = 9923.8976 MHz F 16 14 = 9923.9783 MHz \ 8 2 7 7 2 6 S 2 F 14 12 = 9923.8673 MHz F 18 16 = 9923.8673 MHz F 16 14 = 9923.9523 MHz \ 8 2 6 7 2 5 S 1 F 16 14 = 10539.6614 MHz F 18 16 = 10539.7334 MHz F 14 12 = 10539.7334 MHz \ 8 2 6 7 2 5 S 2 F 18 16 = 10539.6614 MHz F 14 12 = 10539.6614 MHz F 16 14 = 10539.5923 MHz \ 8 1 7 7 1 6 S 1 F 16 14 = 10392.5457 MHz \ 8 1 7 7 1 6 S 2 F 18 16 = 10392.3692 MHz F 14 12 = 10392.3459 MHz F 16 14 = 10392.4928 MHz \------------------------------------------------------------------------------ \-------------------end of data------------------------------------------------