%chk=clust_luca_ASP-ASH_WAT2.chk %nproc=16 %mem=18GB #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 -4 1 O 0 75.25990300 41.30680200 77.60761800 H 0 74.30457400 41.51154600 77.52902700 H 0 75.31020700 40.74971200 78.42733900 O 0 72.03776100 35.07824400 80.60027500 H 0 72.72188800 35.12241400 81.29607600 H 0 72.54752800 34.80168600 79.77966500 O 0 70.40201100 37.56213000 79.54090600 H 0 70.30427000 38.38049800 78.99786900 H 0 70.07740900 37.79087200 80.43652500 C -1 73.23599900 43.91997500 78.73701700 C 0 72.12268600 43.18649700 77.94881700 O 0 72.49138800 42.10439300 77.34559500 O 0 70.98638600 43.68979300 77.90538500 H -1 72.93699900 44.15101400 79.75999700 H 0 73.43066600 44.88074400 78.24002000 H 0 74.15932200 43.33738300 78.75174700 C -1 74.47601600 35.99197700 76.73700600 C 0 73.67422500 35.77967000 78.02604600 O 0 73.24088800 36.82612200 78.59946700 O 0 73.48223800 34.59211700 78.40891800 H -1 75.29898600 36.69001200 76.89102000 H 0 73.82316400 36.43758100 75.97637900 H 0 74.86572000 35.04286200 76.35860100 C -1 70.08705000 38.19896400 76.08401800 C 0 70.48687600 39.52368600 76.72937400 O 0 70.15218300 39.75366600 77.89444900 O 0 71.20612500 40.34904900 76.00600400 H -1 70.22495400 38.09603700 75.00799100 H 0 69.04143800 37.99785500 76.33475400 H 0 70.68456700 37.41910900 76.57263100 H 0 71.59376000 41.14262200 76.60424100 P 0 71.29663100 38.05041200 83.49367500 P 0 74.27138600 37.66194200 82.93424800 P 0 74.32211700 39.90648100 80.90429500 C -1 71.40101100 35.46300800 83.91199400 O 0 71.02660800 36.73332800 84.44698400 O 0 70.99118000 37.61422800 82.06068300 O 0 73.78880000 36.66990400 81.85706800 O 0 74.10808100 41.28191200 81.49734300 O 0 70.56373500 39.19427900 84.11522700 O 0 75.16367700 37.12634000 84.01467400 O 0 73.01217000 39.17235500 80.49813600 O 0 72.90387300 38.28183000 83.67518200 O 0 74.91546000 38.95465400 82.26378100 O 0 75.45755700 39.74584400 79.89129100 H -1 71.45700000 34.77700500 84.75700400 H 0 72.37963400 35.50031900 83.42867200 H 0 70.66274500 35.10481400 83.18715100 Mg -1 72.35998400 37.28900800 80.46295200 Prod -4 1 O 0 73.27145900 40.50381100 77.86465700 H 0 72.49969500 41.74590400 77.69596300 H 0 73.98737000 40.39254800 77.21991800 O 0 72.06440200 35.00844200 80.64882800 H 0 72.79144200 35.22594900 81.28340300 H 0 72.57454700 34.75251800 79.83118600 O 0 70.25613600 37.62166300 79.67137400 H 0 70.23157500 38.44382500 79.14190600 H 0 70.11400600 37.89813200 80.60381300 C -1 73.23594100 43.91976600 78.73707600 C 0 72.02016500 43.71798400 77.85055100 O 0 71.80614300 42.47819500 77.40066400 O 0 71.26906300 44.62989800 77.53546200 H -1 72.93703200 44.15118200 79.75996800 H 0 73.79430300 44.78275100 78.35717000 H 0 73.86932800 43.03220600 78.81847100 C -1 74.47601000 35.99195900 76.73704200 C 0 73.64108200 35.72872500 78.00310700 O 0 72.96814400 36.70393900 78.45865400 O 0 73.65781100 34.55933400 78.47546400 H -1 75.29897700 36.69002500 76.89100800 H 0 73.83266800 36.43918800 75.96878800 H 0 74.88534600 35.05320500 76.35056500 C -1 70.08709900 38.19898900 76.08402200 C 0 70.15889100 39.59531100 76.64901600 O 0 69.81923500 39.85401700 77.79402400 O 0 70.64750100 40.51744200 75.81197100 H -1 70.22492200 38.09603100 75.00798700 H 0 69.13327900 37.75185600 76.37753900 H 0 70.87478200 37.61785700 76.58293400 H 0 70.82142500 41.34048700 76.33861900 P 0 71.58180100 38.06623900 83.53734000 P 0 74.45881600 37.10341400 83.02907100 P 0 74.04198300 40.03382800 79.41360900 C -1 71.40099900 35.46298500 83.91198100 O 0 71.15667900 36.76167800 84.45759300 O 0 71.14710100 37.72389400 82.09670200 O 0 73.87358000 36.60324500 81.65633000 O 0 74.26009700 41.36370000 80.11995400 O 0 70.96404200 39.26269300 84.19923000 O 0 74.56968700 35.97498300 84.04201200 O 0 72.90467000 39.18371100 80.03310500 O 0 73.17983600 38.13811000 83.62741300 O 0 75.62195700 38.06193200 82.89918500 O 0 75.27067000 39.30822900 78.88860700 H -1 71.45700600 34.77701700 84.75701300 H 0 72.35804400 35.41183900 83.39639400 H 0 70.58940200 35.16248100 83.23945700 Mg -1 72.36001300 37.28904500 80.46290100 eps=4.0