%chk=diP-wat-prod_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk %mem=64GB %nprocshared=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=mix def2svp scf=xqc prereaction 1 2 C 2.86374200 0.44587500 -1.72904800 C 3.25419300 -0.35116400 -2.81933000 C 3.63730800 1.55024700 -1.32278500 C 4.43800100 -0.04964200 -3.48263300 H 2.65573600 -1.20851200 -3.13297000 C 4.81764600 1.83305500 -1.99685600 H 3.31785100 2.17505000 -0.48484000 C 5.21547000 1.03628600 -3.07379500 H 4.75969400 -0.67121400 -4.32015000 H 5.42951000 2.68087100 -1.68386700 H 6.14366300 1.26524900 -3.60182700 C 0.50873100 -1.37768300 -1.14632400 C 0.29570800 -2.29321100 -0.10135800 C -0.02023400 -1.60758900 -2.42962500 C -0.41771500 -3.45730900 -0.36033200 H 0.69076500 -2.10197700 0.89771800 C -0.72612500 -2.77985300 -2.67069500 H 0.11729100 -0.87465700 -3.22880500 C -0.92432400 -3.70043900 -1.63902700 H -0.57896700 -4.18035600 0.44117700 H -1.13387600 -2.97119000 -3.66478800 H -1.48623200 -4.61658100 -1.83299600 P 1.35978600 0.14571300 -0.84102400 P -0.03032327 2.53980140 3.24937624 O 1.69208800 0.27901000 0.72644900 C 1.33374358 1.38956748 4.00238234 C 1.44705858 2.35141848 5.01602834 C 1.86983158 0.10565548 4.17351734 C 2.08616658 2.01540148 6.20761734 H 1.04769158 3.35982248 4.86858034 C 2.50777958 -0.21661052 5.36821134 H 1.79828858 -0.63776652 3.37647734 C 2.61243758 0.73568748 6.38367634 H 2.17720058 2.76079648 7.00035134 H 2.92960358 -1.21429852 5.50531134 H 3.11468058 0.47835748 7.31901534 C -1.22061942 1.28213948 2.46843934 C -2.11965942 1.94644248 1.62270234 C -1.62757142 0.15110048 3.18772534 C -3.41664342 1.45931748 1.47859734 H -1.80237642 2.84071448 1.08108634 C -2.92781142 -0.32508052 3.04105334 H -0.93646442 -0.35792152 3.86361934 C -3.81731642 0.32363048 2.18281934 H -4.11855842 1.97213848 0.81793534 H -3.24877542 -1.20580052 3.60084234 H -4.83535242 -0.05547352 2.06876834 O 0.62432358 3.30625848 2.09291634 O -0.88431652 3.66073032 4.50027543 H -0.20054944 4.23244957 4.86958755 H 0.49498207 4.13848329 2.74590113