\------------------------------------------------------------------------------ \ block I: COMMENT (first symbol is not printed) \------------------------------------------------------------------------------ -Acetaldehyde, Maes,Wlodarczak,Boucher,Demaison Z.Naturforsch. 42a,97(1987) \----------------------------------------------------------------------------- \ 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 \ \------------------------------------------------------------------------------ ncyc 100 print 4 ints 0 ! =0,1 fits =2,3 predictions reduc 0 ! =0 Watson A =1 Watson S =2 vanEijck/Typke freq 3.5 300.0 ! frequency limits in GHz temp 298. ! temperature in Kelvins eval 0 dfreq 0 \woods 33 \adjf 16 nfold 3 ntop 1 apri 65 xpri 16 \maxm 10 \maxvm 3 \convg 0.99999 \------------------------------------------------------------------------------ \ 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 \ dipole: mu_x mu_y mu_z \ \ NOTE: - in the above _2 and _3 can also be used instead of _1 \ omission of suffix _1 specifies identical tops \ - other constants can also carry a suffix _n referring \ to state ] \------------------------------------------------------------------------------ BJ 9.631613378 ! 9.63078911 <--- values of Maes et.al. BK 46.978063193 ! 46.98048509 B- .537160071 ! .5382573 DJ 7.542855E-6 ! .00754832E-3 DJK 2.439002E-6 ! -.036330E-3 DK .000656903 ! .69676E-3 dj 1.216918E-6 ! .00124799E-3 dk -.000137099 ! .009626E-3 \HKJ -.00003194E-3 V1n 12099.042 ! 1154.687(59) cal/mol = 12107.4 GHz F0 157.7631 ! 157.918 delta 0.4171304 ! 0.4161694 mu_x 1.062 mu_y 0.0 mu_z 2.537 \------------------------------------------------------------------------------ \ block IV: FITTING OF PARAMETERS \------------------------------------------------------------------------------ fit BJ fit BK fit B- fit DJ fit DJK fit DK fit dj fit dk \ fit HKJ dqx V1n dqx delta dqx F0 \------------------------------------------------------------------------------ \ block V: TORSIONAL SYMMETRY \------------------------------------------------------------------------------ /A S 0 ! A species /E S 1 ! E species \------------------------------------------------------------------------------ \ block VI: TORSIONAL STATES more than one in one line allows setting up \ of interstate interactions \------------------------------------------------------------------------------ V 0 \V 1 \V 2 \------------------------------------------------------------------------------ \ block VII: TRANSITIONS \------------------------------------------------------------------------------ 1 0 1 0 0 0 S 1 = 19265.156 MHz Err .02 1 0 1 0 0 0 S 2 = 19262.160 MHz Err .02 2 0 2 1 0 1 S 1 = 38512.113 MHz Err .02 2 0 2 1 0 1 S 2 = 38505.999 MHz Err .05 2 1 1 1 1 0 S 1 = 39594.287 MHz Err .02 2 1 1 1 1 0 S 2 = 39362.504 MHz Err .05 2 1 2 1 1 1 S 1 = 37464.168 MHz Err .02 2 1 2 1 1 1 S 2 = 37686.868 MHz Err .05 1 1 1 2 0 2 S 1 = 8243.482 MHz Err .02 1 1 1 2 0 2 S 2 = 7391.293 MHz Err .05 2 1 2 1 0 1 S 1 = 84219.764 MHz Err .18 2 1 2 1 0 1 S 2 = 83584.260 MHz Err .05 3 0 3 2 1 2 S 1 = 12014.999 MHz Err .02 3 0 3 2 1 2 S 2 = 12635.228 MHz Err .05 4 0 4 3 1 3 S 1 = 32709.185 MHz Err .02 4 0 4 3 1 3 S 2 = 33236.469 MHz Err .05 4 1 3 4 1 4 S 1 = 10648.428 MHz Err .02 4 1 3 4 1 4 S 2 = 10720.629 MHz Err .05 5 0 5 4 0 4 S 1 = 95963.380 MHz Err .18 5 0 5 4 0 4 S 2 = 95947.340 MHz Err .05 5 1 4 4 1 3 S 1 = 98900.986 MHz Err .14 5 1 4 4 1 3 S 2 = 98863.270 MHz Err .05 5 1 5 4 1 4 S 1 = 93580.859 MHz Err .10 5 1 5 4 1 4 S 2 = 93595.276 MHz Err .05 5 2 3 4 2 2 S 1 = 96632.550 MHz Err .25 5 2 3 4 2 2 S 2 = 96475.500 MHz Err .05 5 2 4 4 2 3 S 1 = 96274.200 MHz Err .125 5 2 4 4 2 3 S 2 = 96425.750 MHz Err .05 5 3 2 4 3 1 S 1 = 96371.600 MHz Err .125 5 3 2 4 3 1 S 2 = 96368.050 MHz Err .25 5 3 3 4 3 2 S 1 = 96368.050 MHz Err .05 5 3 3 4 3 2 S 2 = 96384.300 MHz Err .05 5 4 2 4 4 1 S 1 = 96343.250 MHz Err .125 5 4 2 4 4 1 S 2 = 96360.730 MHz Err .05 5 1 4 5 1 5 S 1 = 15968.452 MHz Err .02 5 1 4 5 1 5 S 2 = 15988.730 MHz Err .05 6 0 6 5 0 5 S 1 = 114959.650 MHz Err .10 6 0 6 5 0 5 S 2 = 114939.900 MHz Err .10 6 1 5 5 1 4 S 1 = 118625.890 MHz Err .15 6 1 5 5 1 4 S 2 = 118591.770 MHz Err .15 6 1 6 5 1 5 S 1 = 112248.720 MHz Err .16 6 1 6 5 1 5 S 2 = 112254.480 MHz Err .16 6 3 3 5 3 2 S 1 = 115671.300 MHz Err .20 6 3 3 5 3 2 S 2 = 115664.200 MHz Err .20 6 3 4 5 3 3 S 1 = 115660.440 MHz Err .20 6 3 4 5 3 3 S 2 = 115683.800 MHz Err .20 5 2 4 6 1 5 S 1 = 15164.478 MHz Err .02 5 2 4 6 1 5 S 2 = 13145.877 MHz Err .05 5 2 3 6 1 6 S 1 = 38138.436 MHz Err .02 5 2 3 6 1 6 S 2 = 37851.405 MHz Err .05 6 1 5 6 1 6 S 1 = 22345.900 MHz Err .02 6 1 5 6 1 6 S 2 = 22326.171 MHz Err .05 7 0 7 6 1 6 S 1 = 96765.325 MHz Err .125 7 0 7 6 1 6 S 2 = 97180.650 MHz Err .05 7 1 6 6 2 5 S 1 = 7661.224 MHz Err .02 7 1 6 6 2 5 S 2 = 9443.908 MHz Err .05 6 2 4 7 1 7 S 1 = 23364.771 MHz Err .05 6 2 4 7 1 7 S 2 = 22868.978 MHz Err .05 7 1 6 7 1 7 S 1 = 29773.695 MHz Err .05 7 1 6 7 1 7 S 2 = 29718.416 MHz Err .05 8 1 7 7 2 6 S 1 = 30941.333 MHz Err .05 8 1 7 7 2 6 S 2 = 32486.073 MHz Err .05 8 1 8 7 0 7 S 1 = 183633.925 MHz Err .05 8 1 8 7 0 7 S 2 = 183217.176 MHz Err .05 7 2 5 8 1 8 S 1 = 9542.776 MHz Err .05 7 2 5 8 1 8 S 2 = 8840.555 MHz Err .05 8 1 7 8 1 8 S 1 = 38240.715 MHz Err .05 8 1 7 8 1 8 S 2 = 38150.985 MHz Err .05 9 1 9 8 0 8 S 1 = 199092.200 MHz Err .05 9 1 9 8 0 8 S 2 = 198698.169 MHz Err .05 10 0 10 9 0 9 S 1 = 189838.992 MHz Err .05 10 0 10 9 0 9 S 2 = 189803.782 MHz Err .05 10 1 10 9 1 9 S 1 = 186648.188 MHz Err .05 10 1 10 9 1 9 S 2 = 186641.295 MHz Err .05 10 1 10 9 2 7 S 1 = 14766.065 MHz Err .05 10 1 10 9 2 7 S 2 = 15727.190 MHz Err .05 10 1 10 9 0 9 S 1 = 214443.389 MHz Err .05 10 1 10 9 0 9 S 2 = 214073.954 MHz Err .05 10 2 9 9 2 8 S 1 = 192150.015 MHz Err .05 10 2 9 9 2 8 S 2 = 192207.291 MHz Err .05 10 3 7 9 3 6 S 1 = 193072.338 MHz Err .05 10 3 7 9 3 6 S 2 = 193003.130 MHz Err .05 10 3 8 9 3 7 S 1 = 192922.938 MHz Err .05 10 3 8 9 3 7 S 2 = 193019.289 MHz Err .05 10 4 6 9 4 5 S 1 = 192812.985 MHz Err .05 10 4 6 9 4 5 S 2 = 192830.468 MHz Err .05 10 4 7 9 4 6 S 1 = 192810.110 MHz Err .05 10 4 7 9 4 6 S 2 = 192847.843 MHz Err .05 10 5 5 9 5 4 S 1 = 192734.657 MHz Err .05 10 5 5 9 5 4 S 2 = 192761.964 MHz Err .05 10 5 6 9 5 5 S 1 = 192734.657 MHz Err .05 10 5 6 9 5 5 S 2 = 192768.294 MHz Err .05 10 6 5 9 6 4 S 1 = 192702.331 MHz Err .05 10 6 5 9 6 4 S 2 = 192736.004 MHz Err .05 9 3 7 10 2 8 S 1 = 36613.186 MHz Err .05 9 3 7 10 2 8 S 2 = 34274.578 MHz Err .05 10 2 8 10 2 9 S 1 = 8556.062 MHz Err .05 10 2 8 10 2 9 S 2 = 8839.309 MHz Err .05 11 0 11 10 0 10 S 1 = 208267.034 MHz Err .05 11 0 11 10 0 10 S 2 = 208228.538 MHz Err .05 11 1 10 10 1 9 S 1 = 216630.221 MHz Err .05 11 1 10 10 1 9 S 2 = 216581.936 MHz Err .05 11 1 11 10 1 10 S 1 = 205170.705 MHz Err .05 11 1 11 10 1 10 S 2 = 205161.941 MHz Err .05 11 1 11 10 2 8 S 1 = 25008.607 MHz Err .05 11 1 11 10 2 8 S 2 = 26029.553 MHz Err .05 11 2 9 10 2 8 S 1 = 214845.019 MHz Err .05 11 2 9 10 2 8 S 2 = 214800.801 MHz Err .05 11 3 8 10 3 7 S 1 = 212498.631 MHz Err .05 11 3 8 10 3 7 S 2 = 212400.951 MHz Err .05 11 3 9 10 3 8 S 1 = 212257.119 MHz Err .05 11 3 9 10 3 8 S 2 = 212384.722 MHz Err .05 11 4 7 10 4 6 S 1 = 212134.154 MHz Err .05 11 4 7 10 4 6 S 2 = 212151.898 MHz Err .05 11 4 8 10 4 7 S 1 = 212128.397 MHz Err .05 11 4 8 10 4 7 S 2 = 212171.475 MHz Err .05 11 5 7 10 5 6 S 1 = 212029.196 MHz Err .05 11 5 7 10 5 6 S 2 = 212066.053 MHz Err .05 11 5 6 10 5 5 S 1 = 212029.196 MHz Err .05 11 5 6 10 5 5 S 2 = 212059.551 MHz Err .05 11 6 6 10 6 5 S 1 = 211984.433 MHz Err .05 11 6 6 10 6 5 S 2 = 212021.551 MHz Err .05 11 6 5 10 6 4 S 1 = 211984.433 MHz Err .05 11 6 5 10 6 4 S 2 = 211992.300 MHz Err .05 10 3 8 11 2 9 S 1 = 14691.111 MHz Err .05 10 3 8 11 2 9 S 2 = 12492.973 MHz Err .05 10 3 7 11 2 10 S 1 = 27173.880 MHz Err .05 10 3 7 11 2 10 S 2 = 26823.146 MHz Err .05 11 2 9 11 2 10 S 1 = 12158.059 MHz Err .05 11 2 9 11 2 10 S 2 = 12366.328 MHz Err .05 \------------------------------------------------------------------------------ \-------------------end of 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