; A [Cp2Zr]2+ molecular complex. ; ; Demonstrates Z matrix input and FMO analysis ; ; ; Contributed by Udo Radius [Cp2Zr]2+ Molecular Geometry Z Matrix 25 1 Zr 2 & 1 3. 3 & 1 3. 2 90. 4 & 1 2.20 2 90.001 3 0 5 C 4 1.20 1 90 3 180 6 C 4 1.20 1 90 5 72 7 C 4 1.20 1 90 5 144 8 C 4 1.20 1 90 5 216 9 C 4 1.20 1 90 5 288 10 H 5 1.10 4 180 1 90 11 H 6 1.10 4 180 1 90 12 H 7 1.10 4 180 1 90 13 H 8 1.10 4 180 1 90 14 H 9 1.10 4 180 1 90 ;2.Cp 15 & 1 2.20 2 270.001 3 0 16 C 15 1.20 1 90 3 0 17 C 15 1.20 1 90 16 72 18 C 15 1.20 1 90 16 144 19 C 15 1.20 1 90 16 216 20 C 15 1.20 1 90 16 288 21 H 16 1.10 15 180 1 90 22 H 17 1.10 15 180 1 90 23 H 18 1.10 15 180 1 90 24 H 19 1.10 15 180 1 90 25 H 20 1.10 15 180 1 90 Electrons 52 Symmetry FMO 2 48,4 2-25 1 Print distance wavefunction net charges charge matrix overlap overlap population reduced overlap population end_print