Methyl isocyanide, f.constants from F.sym of Duncan JMS 76,55(1979) 6 34 1 1 1 1.0 12C 0 0 .00000 .00000 1.37449 0 0 0.0000 14N 0 0 .00000 .00000 0.20799 0 0 0.0000 12C 0 0 .00000 .00000 -1.21861 0 0 0.0000 1H 0 0 -1.03126 0.00000 -1.58196 0 0 0.0000 1H 0 0 0.51563 -0.89310 -1.58196 0 0 0.0000 1H 0 0 0.51563 0.89310 -1.58196 0 0 0.0000 * 0 0 1.00000 .00000 0.20799 0 0 0.0000 * 0 0 .00000 1.00000 0.20799 0 0 0.0000 5.3634 0.0373 0.1946 -0.1150 0.0250 0.0650 0.0000 -0.1535 0.0768 -0.1329 0.1329 5.4480 -0.0490 -0.1986 0.1990 16.6700 -0.0363 0.0364 0.4861 -0.0769 -0.1237 -0.1047 -0.0196 0.0098 -0.0170 0.0170 0.6753 -0.1707 -0.0155 0.0078 -0.0134 0.0134 0.1780 -0.0386 1 3 4 1 0 1 3 5 1 0 1 3 6 1 0 1 2 3 12 0 1 1 2 16 0 2 5 3 6 19 0 2 6 3 4 19 0 2 4 3 5 19 0 2 2 3 4 27 0 2 2 3 5 27 0 2 2 3 6 27 0 4 3 2 1 7 33 0 4 3 2 1 8 33 0 1 3 4 2 1 3 5 r.r 1 3 5 2 1 3 6 1 3 6 2 1 3 4 1 3 4 3 1 2 3 r.r4 1 3 5 3 1 2 3 1 3 6 3 1 2 3 1 3 4 34 1 1 2 r.r5 1 3 5 34 1 1 2 1 3 6 34 1 1 2 1 3 4 4 2 5 3 6 r.alpha 1 3 4 5 2 4 3 5 1 3 4 5 2 6 3 4 1 3 5 4 2 6 3 4 1 3 5 5 2 4 3 5 1 3 5 5 2 5 3 6 1 3 6 4 2 4 3 5 1 3 6 5 2 6 3 4 1 3 6 5 2 5 3 6 1 3 4 6 2 2 3 4 r.beta 1 3 4 7 2 2 3 5 1 3 4 7 2 2 3 6 1 3 5 6 2 2 3 5 1 3 5 7 2 2 3 4 1 3 5 7 2 2 3 6 1 3 6 6 2 2 3 6 1 3 6 7 2 2 3 4 1 3 6 7 2 2 3 5 1 3 4 8 4 3 2 1 7 r-phi.x 1 3 5 9 4 3 2 1 7 1 3 6 9 4 3 2 1 7 1 3 5 10 4 3 2 1 8 r-phi.y 1 3 6 11 4 3 2 1 8 1 1 2 13 1 2 3 r4.r5 1 2 3 14 2 4 3 5 r4.alpha 1 2 3 14 2 5 3 6 1 2 3 14 2 6 3 4 1 2 3 15 2 2 3 4 r4.beta 1 2 3 15 2 2 3 5 1 2 3 15 2 2 3 6 1 1 2 17 2 4 3 5 r5.alpha 1 1 2 17 2 5 3 6 1 1 2 17 2 6 3 4 1 1 2 18 2 2 3 4 r5.beta 1 1 2 18 2 2 3 5 1 1 2 18 2 2 3 6 2 4 3 5 20 2 5 3 6 alpha.alpha 2 5 3 6 20 2 6 3 4 2 6 3 4 20 2 4 3 5 2 4 3 5 21 2 2 3 6 alpha.beta 2 4 3 5 22 2 2 3 4 2 4 3 5 22 2 2 3 5 2 5 3 6 21 2 2 3 4 2 5 3 6 22 2 2 3 5 2 5 3 6 22 2 2 3 6 2 6 3 4 21 2 2 3 5 2 6 3 4 22 2 2 3 4 2 6 3 4 22 2 2 3 6 2 5 3 6 23 4 3 2 1 7 alpha-phi.x 2 4 3 5 24 4 3 2 1 7 2 6 3 4 24 4 3 2 1 7 2 4 3 5 26 4 3 2 1 8 alpha-phi.y 2 6 3 4 25 4 3 2 1 8 2 2 3 4 28 2 2 3 5 beta-beta 2 2 3 5 28 2 2 3 6 2 2 3 6 28 2 2 3 4 4 3 2 1 7 29 2 2 3 4 phi.x-beta 4 3 2 1 7 30 2 2 3 5 4 3 2 1 7 30 2 2 3 6 4 3 2 1 8 31 2 2 3 5 phi.y-beta 4 3 2 1 8 32 2 2 3 6 0 U MATRIX 0.57735 0.57735 0.57735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40778 0.40778 0.40778 -0.40872 -0.40872 -0.40872 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81650 -0.40825 -0.40825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81650 -0.40825 -0.40825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81650 -0.40825 -0.40825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.70711 -0.70711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 -0.70711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 -0.70711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 END OF DATA END OF DATA