%chk=clust_luca_TS_TS-reac.chk
%nproc=24
%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

TS

-4 1
 O                0  73.68200000   40.37200000   77.76400000
 H                0  73.12400000   41.23600000   77.67800000
 H                0  74.51600000   40.50800000   77.28700000
 O                0  72.03200000   35.02800000   80.63500000
 H                0  72.76300000   35.21900000   81.27300000
 H                0  72.53500000   34.76600000   79.81400000
 O                0  70.31800000   37.64700000   79.67600000
 H                0  70.24500000   38.43900000   79.10000000
 H                0  70.12500000   37.94800000   80.59000000
 C               -1  73.23600000   43.92000000   78.73700000
 C                0  72.03500000   43.49700000   77.87000000
 O                0  72.12000000   42.32800000   77.31000000
 O                0  71.08800000   44.28200000   77.71800000
 H               -1  72.93700000   44.15100000   79.76000000
 H                0  73.66100000   44.83900000   78.31300000
 H                0  74.00000000   43.14400000   78.80200000
 C               -1  74.47600000   35.99200000   76.73700000
 C                0  73.63600000   35.74100000   78.00200000
 O                0  73.00900000   36.73600000   78.47900000
 O                0  73.60100000   34.56300000   78.45100000
 H               -1  75.29900000   36.69000000   76.89100000
 H                0  73.83500000   36.43600000   75.96400000
 H                0  74.88300000   35.05000000   76.35800000
 C               -1  70.08700000   38.19900000   76.08400000
 C                0  70.31600000   39.57100000   76.69000000
 O                0  70.01600000   39.80200000   77.85700000
 O                0  70.87700000   40.47300000   75.89700000
 H               -1  70.22500000   38.09600000   75.00800000
 H                0  69.08200000   37.86500000   76.35600000
 H                0  70.79200000   37.51900000   76.58000000
 H                0  71.16100000   41.28100000   76.45300000
 P                0  71.61200000   38.07300000   83.55500000
 P                0  74.47100000   37.06700000   83.03200000
 P                0  74.31300000   39.90900000   79.62600000
 C               -1  71.40100000   35.46300000   83.91200000
 O                0  71.15600000   36.76300000   84.45300000
 O                0  71.18000000   37.77200000   82.10500000
 O                0  73.86100000   36.58000000   81.66500000
 O                0  74.51100000   41.29500000   80.18200000
 O                0  71.01700000   39.27000000   84.23600000
 O                0  74.58600000   35.93300000   84.03700000
 O                0  73.04100000   39.18200000   80.06600000
 O                0  73.21100000   38.11000000   83.65500000
 O                0  75.64100000   38.01700000   82.89200000
 O                0  75.50500000   39.12500000   79.14400000
 H               -1  71.45700000   34.77700000   84.75700000
 H                0  72.35700000   35.41000000   83.39500000
 H                0  70.58900000   35.16000000   83.24000000
 Mg              -1  72.36000000   37.28900000   80.46300000

eps=4.0



