%chk=cluster_model_staffetta_deprot_TS_reag_deprot2_prod.chk %nproc=16 %mem=24GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(tight,QST2,MaxStep=5) scrf=(cpcm,solvent=water,read) iop(7/90=-1) Reac -5 1 C -1 124.90063900 62.35908200 122.27620400 C 0 124.16337900 63.69351900 122.59792700 O 0 124.73614500 64.74822300 122.20056200 O 0 123.06597800 63.61411700 123.21806600 H 0 124.36881800 61.48910500 122.67462600 H 0 125.91274700 62.37511800 122.70090400 C -1 129.03101100 55.06592800 123.79602500 C 0 129.65040300 55.46731400 122.47560500 O 0 128.90520700 55.67482500 121.48642000 O 0 130.92351100 55.58880000 122.46590700 H 0 129.31599000 55.81956400 124.54070700 H 0 129.48487300 54.12384200 124.13235800 C -1 130.58050800 59.06912700 124.72997200 C 0 129.09226500 59.26947100 124.36490200 O 0 128.73538100 58.93337100 123.18399800 O 0 128.35738000 59.75125100 125.25072900 H 0 131.12891900 60.01088700 124.59470100 H 0 131.06290100 58.30157800 124.11724200 P 0 129.59100300 57.81949000 116.69122500 P 0 127.61251900 55.70858000 117.58119600 P 0 126.17251600 57.60411200 119.46375800 C -1 130.95206300 55.59595700 116.22199400 O 0 130.54038900 56.86346000 115.72046900 O 0 130.17461300 57.82749800 118.09957200 O 0 128.70006300 55.39599100 118.62152000 O 0 125.43025300 58.70257800 118.73308900 O 0 129.41618100 59.09908500 115.93456400 O 0 127.22838500 54.60938900 116.63034400 O 0 127.65541400 57.94364000 119.79057100 O 0 128.17483600 56.99307100 116.66640200 O 0 126.30798400 56.31914900 118.26526500 O 0 125.43349100 56.90005700 120.60189900 H 0 130.14065100 55.07592400 116.73610100 H 0 131.77557700 55.71059200 116.93849300 Mg -1 129.38400500 56.96813400 119.86697400 O 0 131.22534300 55.60535900 119.77655000 H 0 131.19991400 55.40702100 120.74986400 H 0 130.57493200 55.01250100 119.35334000 O 0 126.14794900 57.52128800 123.22592700 H 0 126.94117600 58.09293800 123.17233500 H 0 125.93163400 57.33137500 122.27815600 O 0 130.44148400 58.12856100 121.29515500 H 0 129.79069600 58.48397000 121.98587300 H 0 130.87762400 57.38468600 121.76571800 H -1 131.28405900 54.98278500 115.41039400 H -1 127.96569600 54.96954100 123.82449200 H -1 130.63129100 58.79802600 125.76393400 H -1 125.01262800 62.24161900 121.21871000 Prod -5 1 C -1 124.89945600 62.35954700 122.27618800 C 0 124.22733000 63.71509700 122.63160900 O 0 124.91030800 64.54792000 123.29446100 O 0 123.04211900 63.87432500 122.21612400 H 0 124.26894100 61.52403900 122.60458600 H 0 125.88489200 62.25559100 122.74184800 C -1 129.03081900 55.06647500 123.79518400 C 0 129.60805600 55.83825100 122.64375000 O 0 128.80531300 56.26813800 121.76805200 O 0 130.86750100 55.98817300 122.61647900 H 0 129.35448400 55.53378700 124.73370800 H 0 129.46812900 54.05941900 123.79063400 C -1 130.58076900 59.06921500 124.72956200 C 0 129.11729800 58.97566200 124.27635000 O 0 128.88732500 59.30010200 123.04990100 O 0 128.26637800 58.58699600 125.09591200 H 0 130.97561100 60.08081400 124.57880100 H 0 131.19561900 58.38083800 124.13870400 P 0 128.96759000 57.21644000 116.74534200 P 0 128.03517600 54.57485900 118.00363600 P 0 126.34441700 58.40742300 120.46232800 C -1 130.95180200 55.59599700 116.22199400 O 0 130.01593500 56.52073800 115.66944700 O 0 129.81930000 57.56497700 117.97559300 O 0 128.90141500 55.04534300 119.23090600 O 0 125.95500500 59.85587700 120.59145600 O 0 128.27656600 58.31504500 115.99105600 O 0 128.77548000 53.56393700 117.13685100 O 0 127.73996000 58.15130100 119.86686900 O 0 127.91959900 56.03226100 117.06767000 O 0 126.59267500 54.26675500 118.34498900 O 0 125.29374600 57.35316500 120.23264000 H 0 130.49468200 54.93709300 116.95983000 H 0 131.81080500 56.12297600 116.65788000 Mg -1 129.38436400 56.96783200 119.86779100 O 0 131.31506300 55.67073800 119.91554900 H 0 131.29963100 55.54601800 120.88941400 H 0 130.58437000 55.09337700 119.55810400 O 0 126.80714700 57.99190900 122.28488400 H 0 127.52717200 58.65480700 122.61862600 H 0 127.34758900 57.16396500 122.19058400 O 0 130.60341400 58.32616100 121.07253100 H 0 129.97005800 58.77987000 121.68969700 H 0 130.95604600 57.60070900 121.63804400 H -1 131.28410400 54.98290000 115.41040200 H -1 127.96569800 54.96922300 123.82489500 H -1 130.63121700 58.79787800 125.76392000 H -1 125.01367200 62.24133300 121.21886500 eps=4.0