21 0 0 0.0000000 IFAB= 0 0.0000000 0.0000000 0.0000000 0.0000000 MOLECULAR WEIGHT = 145.07756 21ATOMS TRANSPOSED COORDINATESORIGINAL COORDINATES A B C X Y Z 12.00000 -3.323629 -1.169332 0.084229 -3.348876 -1.104102 0.092003 1.00783 -4.102275 -0.759790 0.722956 -4.124123 -0.653389 0.706687 1.00783 -2.906595 -2.058549 0.550099 -2.951861 -1.980189 0.598472 1.00783 -3.783373 -1.439870 -0.863300 -3.807012 -1.406270 -0.846705 12.00000 -2.296871 -0.093160 -0.171481 -2.300341 -0.058951 -0.201255 14.00674 -1.026801 -0.396556 0.204124 -1.038835 -0.369446 0.196744 1.00783 -0.779505 -1.314707 0.535909 -0.811135 -1.277021 0.569166 15.99491 -2.586624 0.984791 -0.678260 -2.566272 1.001572 -0.755630 12.00000 0.057791 0.520242 -0.046109 0.064492 0.515668 -0.083819 1.00783 -0.058042 0.947094 -1.043170 -0.036365 0.901676 -1.098992 12.00000 1.341534 -0.274849 0.000003 1.332730 -0.300295 0.006002 15.99491 1.431205 -1.422896 0.382845 1.398166 -1.432430 0.437984 15.99491 2.380598 0.463658 -0.410003 2.388304 0.400748 -0.426959 12.00000 3.644415 -0.217336 -0.350625 3.638670 -0.300308 -0.328889 1.00783 4.374887 0.498624 -0.706669 4.384914 0.386211 -0.709372 1.00783 3.863681 -0.516650 0.670358 3.845167 -0.559805 0.705564 1.00783 3.627512 -1.098768 -0.985202 3.609640 -1.207538 -0.925535 12.00000 0.097376 1.658767 0.973104 0.118349 1.695699 0.886351 1.00783 -0.847155 2.194219 0.929777 -0.815639 2.246160 0.812979 1.00783 0.234631 1.256459 1.975978 0.241044 1.334061 1.906454 1.00783 0.910169 2.345266 0.747982 0.945434 2.356851 0.638558 VR= 0.3744795 A2= -3.597414 A1= -3.323629 B2= -1.419403 B1= -1.169332 C2= 0.1365848 C1= 8.4228620E-02 rlamba= -0.7311084 rlambb= -0.6677827 rlambc= 0.1398106 rhoA= -1.3954936E-02rhoB= -2.8550397E-03rhoC= 5.3070585E-04 rho= 1.4253882E-02 rr= 0.9999962 DAB= -458.7264 PF= 157931.6 PFCM= 5.268030 DAB in cm-1= -1.5301465E-02 PA= 3014.487 PB= 675.2184 PC= 599.4889 PAM A cm-1= 0.1005525 PAM B cm-1= 2.2522863E-02 PAM C cm-1= 1.9996798E-02 0PRINCIPAL AXIS TRANSFORMATION X Y Z A 0.99979955E+00 -0.18459732E-01 0.77531808E-02 B 0.18773135E-01 0.99891967E+00 -0.42509500E-01 C -0.69600907E-02 0.42646527E-01 0.99906594E+00 MOMENTS OF INERTIA (AMU*A**2) 0I(A) = 167.6501312 I(B)= 748.4675293 I(C) = 843.0166016 0I(B) + I(C) - I(A) =1423.8339844 I(A) +I(C)- I(B)= 262.1992188 I(A)+I(B)-I(C) = 73.1010590DELTA = 0.0000000 0ROTATIONAL CONSTANTS IN MC/S (CONVERSION FACTOR = 505376) A = 3014.4868 B = 675.2184 C = 599.4889 (A-C)/2= 1207.4990 (A+C)/2 = 1806.9878 KAPPA = -0.93728393(B+C) = 1274.7073 0 0 0 0.0000000