%nprocshared=12 %mem=23GB %chk=T2_H2OsynthNH3.chk #p opt=(ts,noeigentest,calcfc,maxcyc=300) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) empiricaldispersion=gd3 geom=connectivity nosymm Title Card Required 0 1 Si -0.06727500 -1.29740500 -1.24895800 Cl -1.32008100 0.00631200 -2.40101400 C -0.86424100 -3.01210900 -1.35357500 C -0.33519900 -4.05037800 -0.57116500 C -1.99379400 -3.28865100 -2.13805900 C -0.90440900 -5.32443500 -0.57889600 H 0.53827100 -3.86219600 0.06102300 C -2.56767500 -4.56062300 -2.15018400 H -2.43463500 -2.49486100 -2.74697300 C -2.02260000 -5.58194500 -1.37177300 H -0.47547100 -6.11713000 0.03714200 H -3.44629600 -4.75611900 -2.76836700 H -2.47102200 -6.57717500 -1.38118900 O -0.97464000 -0.79334100 0.48547100 H 0.30366900 -0.67418300 0.17646600 H -1.36913200 0.09073500 0.42147500 N 1.21114100 -1.60696700 -2.93234100 C 0.54516300 -2.06526300 -4.16105100 H 1.28432500 -2.18963800 -4.96958700 H 0.05319500 -3.02841200 -3.97524900 H -0.20698100 -1.32757200 -4.46530200 C 2.19726400 -2.60865000 -2.49799000 H 2.99344400 -2.71173000 -3.25240300 H 2.64131600 -2.29276800 -1.54346700 H 1.70335600 -3.57940900 -2.36348600 C 1.89302300 -0.32603900 -3.17863900 H 2.36085900 0.01850400 -2.24653600 H 2.66643200 -0.44823600 -3.95356000 H 1.15780000 0.41858900 -3.50694700 1 2 1.0 3 1.0 2 3 4 1.5 5 1.5 4 6 1.5 7 1.0 5 8 1.5 9 1.0 6 10 1.5 11 1.0 7 8 10 1.5 12 1.0 9 10 13 1.0 11 12 13 14 16 1.0 15 16 17 18 1.0 22 1.0 26 1.0 18 19 1.0 20 1.0 21 1.0 19 20 21 22 23 1.0 24 1.0 25 1.0 23 24 25 26 27 1.0 28 1.0 29 1.0 27 28 29 alpha=1.2 --Link1-- %nprocshared=12 %mem=23GB %chk=T2_H2OsynthNH3.chk #p freq=noraman rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) empiricaldispersion=gd3 geom=check guess=(read,save) nosymm Title Card Required 0 1 alpha=1.2