I'm trying to calculate a structure related to malamine derivative. Anyway, Is it possible to optimize a TS structure where 3 water molecules interact with the Oxygen molecules of the malamine derivative? I'm using b3lyp level of theory with 6-31+g(d,p) basis set. The net charge will be zero in the TS. In this case 3 water molecule actually interact 3 different reaction site in the same molecule simultaneously.