%chk=bcl3_nbo.chk %mem=200MB %nproc=1 # b3lyp/3-21g pop=nboread test Title Card Required 0 1 5 .000000 .000000 .000000 17 .000000 1.775028 .000000 17 1.537220 -.887514 .000000 17 -1.537220 -.887514 .000000 $NBO nbo resonance nbosum nlmo npa nrt $END $CHOOSE ALPHA LONE 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END END BETA LONE 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END END $END