CCL:G: NBO orbitals of benzene in gaussview



 Sent to CCL by: "Mahmoud  Ladadweh" [nkjmo59*gmail.com]
 Dear CCL subscribers,
 I am not familiar with NBO analysis and I would like to produce molecular
 orbitals for benzene using NBO analysis in Gaussian. I was surprised that the
 NBO program produces rather strange molecular orbitals, which are
 counterintuitive based on my knowledge from molecular orbital theory.
 I include the heading of my input to gaussian for your reference, maybe I am
 missing some important keywords. Any help in this matter would be appreciated.
 Regards
 %mem=4gb
 %nproc=4
 %chk=benzene.chk
 #P B3LYP/6-311+G(d,P) pop=savemixed
 benzene NBO
 0 1
 C1	0.0000	1.3952	0.0000
 C2	1.2083	0.6976	0.0000
 C3	1.2083	-0.6976	0.0000
 C4	0.0000	-1.3952	0.0000
 C5	-1.2083	-0.6976	0.0000
 C6	-1.2083	0.6976	0.0000
 H7	0.0000	2.4824	0.0000
 H8	2.1498	1.2412	0.0000
 H9	2.1498	-1.2412	0.0000
 H10	0.0000	-2.4824	0.0000
 H11	-2.1498	-1.2412	0.0000
 H12	-2.1498	1.2412	0.0000