Figure 2. Orbital correlations (AM1, B3LYP/6-31G*) for conversion of 3 to 1 (R=F)

Energy
eV		 3 (R=F) Symmetry 1 (R=F) Energy
1.3, 3.2 7b1 7b1 19b 19b 0.1
-0.4, +2.1 6a2 6a2 20a 20a -0.0
-1.7, -2.92 6b1 6b1 19a 19a -1.7
-3.5, -2.97 5a2 5a2 18b 18b -1.9
-9.8, -6.1 2b2u 4a1 18a 18a -10.2
-9.8, -8.2 4a2 4a2 17a 17a -11.0
-11.0, -8.15 5b1 5b1 17b 17b -11.1
-13.2, -9.9 4b1 4b1 16b 16b -12.5