%nprocshared=24 %mem=123GB %chk=Prod_Cis_DD_4.chk #p opt=maxcyc=500 freq=noraman scrf=(smd,solvent=dichloroethane,read) pop=full geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C 1.66057200 -1.54762700 0.09849600 C 2.52166600 -0.45531500 -0.51472200 O 1.97320000 -2.63318700 0.48211400 C 3.90641200 -0.35836500 0.12596100 H 4.34716600 0.60900800 -0.18276200 H 3.80149400 -0.32635100 1.22097100 H 2.64987700 -0.75554400 -1.57304700 C 1.61057600 0.78510300 -0.48385300 C 0.25684700 0.18300100 -0.20734200 C 1.87242900 1.81345700 0.59018400 H 1.58540900 1.29879500 -1.45875100 C -0.92881800 0.82279900 -0.29423600 C 1.11874600 2.92932400 0.67401500 C -0.99086200 2.26227000 -0.51438000 C -0.07942400 3.19087000 -0.10587000 H -1.91179800 2.62860600 -0.96590300 H -0.34026100 4.23629300 -0.26111900 O 0.36338900 -1.12119400 0.15930300 H 2.69576000 1.65760600 1.29663100 H 1.40939900 3.69836600 1.38779800 C -2.21417000 0.07061400 -0.12094800 C -2.72768400 -0.71846900 -1.17546800 C -2.92977700 0.17138000 1.10659800 C -3.93484000 -1.39583200 -1.01512300 H -2.18450900 -0.79588800 -2.13639300 C -4.12439300 -0.51934800 1.26765300 H -2.52149700 0.79056500 1.93295700 C -4.63983200 -1.29327600 0.21168200 H -4.33644600 -2.00224400 -1.85599200 H -4.66911300 -0.43337800 2.23153200 H -5.58332700 -1.83510800 0.33517200 C 4.83663100 -1.49491400 -0.27225000 H 5.81835900 -1.38248700 0.20575400 H 4.40827600 -2.47034000 0.02046400 H 4.98401900 -1.51688900 -1.36103200 1 2 1.0 3 2.0 18 1.0 2 4 1.0 7 1.0 8 1.0 3 4 5 1.0 6 1.0 32 1.0 5 6 7 8 9 1.0 10 1.0 11 1.0 9 12 2.0 18 1.0 10 13 2.0 19 1.0 11 12 14 1.0 21 1.0 13 15 1.0 20 1.0 14 15 2.0 16 1.0 15 17 1.0 16 17 18 19 20 21 22 1.5 23 1.5 22 24 1.5 25 1.0 23 26 1.5 27 1.0 24 28 1.5 29 1.0 25 26 28 1.5 30 1.0 27 28 31 1.0 29 30 31 32 33 1.0 34 1.0 35 1.0 33 34 35 alpha=1.2