____________________________________________________________________________ | | | Q D I A G - DIAGONALIZATION OF THE PRINCIPAL QUADRUPOLE TENSOR | |____________________________________________________________________________| version 1a.I.1998 Zbigniew KISIEL ------35Cl1, TRIchloroethylene, JCP 109,10263(1998) Inertial tensor: a b c a -62.56533 +- 0.00833 -35.03000 +- 0.53000 0.00000 +- 0.00000 b -35.03000 +- 0.53000 29.95547 +- 0.00815 0.00000 +- 0.00000 c 0.00000 +- 0.00000 0.00000 +- 0.00000 32.60987 +- 0.00815 Principal tensor components: SPFIT diagonal components: z -74.33187 +- 0.32004 x 41.72200 +- 0.32004 3/2 chi.aa -93.84800 +- 0.01250 y 32.60987 +- 0.00815 1/4(bb-cc) -0.66360 +- 0.00350 Direction cosines: a b c z 0.947951 +-0.001159 0.318416 +-0.003451 0.000000 +-0.000000 x -0.318416 +-0.003451 0.947951 +-0.001159 0.000000 +-0.000000 y 0.000000 +-0.000000 0.000000 +-0.000000 1.000000 +-0.000000 Rotation angles: a b c z 18.5671 +- 0.2086 71.4329 +- 0.2086 90.0000 +- 0.0000 x 108.5671 +- 0.2086 18.5671 +- 0.2086 90.0000 +- 0.0000 y 90.0000 +- 0.0000 90.0000 +- 0.0000 0.0000 +- 0.0000 Eta = (chixx-chiyy)/chizz = -0.12259 +- 0.00434