Example input file for muTRANS.f. Chloroacetyl chloride. Input file is mutrans.in | ||
Format: Line 1 Number of atoms, N
(integer) Lines 2,N+1 Isotopic mass; atomic x,y,z coordinates Line N+2 mu_x, mu_y, mu_z, mu |
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7 34.96885271 1.591251 1.432978 0.000000 12.000000000 0.000000 0.611899 0.000000 15.9949146221 -1.014079 1.211928 0.000000 12.000000000 0.224809 -0.877429 0.000000 1.007825032 0.803435 -1.138219 0.883528 1.007825032 0.803435 -1.138219 -0.883528 34.96885271 -1.287903 -1.775672 0.000000 1.9187 -1.4612 0.0000 2.4118 |
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Output file is mutrans.out | ||
------------------ INPUT ---------------- Isotopic mass and Gaussian x,y,z coordinates 34.968853 1.591251 1.432978 0.000000 12.000000 0.000000 0.611899 0.000000 15.994915 -1.014079 1.211928 0.000000 12.000000 0.224809 -0.877429 0.000000 1.007825 0.803435 -1.138219 0.883528 1.007825 0.803435 -1.138219 -0.883528 34.968853 -1.287903 -1.775672 0.000000 Electric Dipole Moments mu_x, mu_y, mu_z, mu 1.918700 -1.461200 0.000000 2.411800 ------------------ OUTPUT ------------------- Rotational Constants (MHz) A = 9003.058438 B = 1514.169743 C = 1306.720745 Atomic coordinates in a,b,c system a b c 2.109473 0.351729 0.000000 0.468983 -0.365936 0.000000 0.295515 -1.531397 0.000000 -0.545440 0.747429 0.000000 -0.383130 1.361004 0.883528 -0.383130 1.361004 -0.883528 -2.196322 0.139376 0.000000 Electric Dipole Moments mu_a, mu_b, mu_c, mu 0.0752 2.4106 0.0000 2.4117 ------------------- fini ------------------ |
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muExample.html | ||||
Last modified: 3 March 2010 | ||||