%chk=tropone-crest-conf5-large-acetonitrile-ECD-CAM.chk %mem=32GB %nprocshared=22 # cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) tropone completo fenile equatoriale 0 1 C -4.62896700 -0.22694500 0.05927900 C -4.08526900 -0.67555500 -1.21619900 C -2.79232900 -0.86958300 -1.52097800 C -4.10184500 -0.45166700 1.27074400 H -5.56492600 0.32299300 0.00882900 H -4.81031800 -0.83111400 -2.01117100 H -2.55450000 -1.24072900 -2.51324000 H -4.61554000 -0.03779000 2.13376600 C -1.86775500 -1.65592500 0.55721600 O -1.28475600 -2.71881700 0.62921100 C -2.91070100 -1.29769100 1.61193600 H -2.36036800 -0.80843500 2.42558800 H -3.24636200 -2.24975400 2.03790300 C -1.59122900 -0.66521000 -0.60209000 C -1.41770200 0.78221100 -0.11659800 C -0.70446400 1.05820800 1.05632900 C -1.86519600 1.86309600 -0.88410000 C -0.46861900 2.37025000 1.46461500 H -0.31661000 0.24698200 1.66216900 C -1.62425400 3.17604300 -0.48440600 H -2.41428700 1.67854500 -1.79936400 C -0.92964300 3.43640100 0.69583000 H 0.08016900 2.55560800 2.38115300 H -1.98354100 3.99623900 -1.09609600 H -0.74713000 4.45765500 1.01043900 C -0.32342900 -1.11339100 -1.40405400 H -0.50992800 -2.14284200 -1.72977800 H -0.27261300 -0.49165500 -2.30243200 C 0.98910300 -1.07014500 -0.68090800 H 1.06054100 -1.69303400 0.20537100 C 2.04723100 -0.36195100 -1.09559200 H 1.93598900 0.24645700 -1.99165800 C 3.38056600 -0.29974500 -0.47575400 C 3.73020700 -1.01559000 0.68382700 C 4.36251900 0.51492500 -1.06371500 C 5.00566400 -0.91620400 1.22736400 H 3.00094900 -1.65621200 1.16566800 C 5.64111300 0.61484500 -0.51985800 H 4.11533000 1.07601200 -1.95913500 C 5.96948700 -0.10065400 0.62954700 H 5.25158900 -1.47781000 2.12189700 H 6.37951600 1.25144400 -0.99455200 H 6.96314900 -0.02636200 1.05635200 --link1-- %oldchk=tropone-crest-conf5-large-acetonitrile-ECD-CAM.chk %chk=tropone-crest-conf5-large-acetonitrile-ECD-WB97.chk %mem=32GB %nprocshared=22 # wb97xd/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck --link1-- %oldchk=tropone-crest-conf5-large-acetonitrile-ECD-CAM.chk %chk=tropone-crest-conf5-large-acetonitrile-ECD-M062X.chk %mem=32GB %nprocshared=22 # m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck