%nprocshared=24
%mem=115GB
%chk=PCy3_bb_m06
#p M06/genecp sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full SCRF(SMD,Solvent=Benzene)

PCy3 bb

0 1
 P                  0.52951900    0.64684800   -0.21804700
 C                  1.52554200   -0.97939600   -0.16857800
 C                  1.88580600   -1.49316400    1.24094700
 C                  0.71941800   -2.07131000   -0.91254200
 H                  2.47072000   -0.81523500   -0.70929100
 C                  2.64493500   -2.83098200    1.17914000
 H                  0.96538300   -1.62716000    1.82935200
 H                  2.50095400   -0.76443900    1.77882300
 C                  1.48495100   -3.40113600   -0.99096300
 H                 -0.22757100   -2.22935700   -0.37642300
 H                  0.44398900   -1.73745700   -1.91886400
 C                  1.86198600   -3.90277200    0.40935100
 H                  2.86965800   -3.17665200    2.19666400
 H                  3.61295100   -2.66601700    0.68278000
 H                  0.88144800   -4.15153700   -1.51791800
 H                  2.40005400   -3.25868400   -1.58539900
 H                  2.44598800   -4.82979500    0.34441000
 H                  0.94297500   -4.14598400    0.96309100
 C                  1.16688800    1.57310000    1.30734700
 C                  2.62975300    2.05611100    1.27962800
 C                  0.22105600    2.72166000    1.72544500
 H                  1.08321800    0.81908800    2.10301900
 C                  3.04765200    2.65054700    2.63547100
 H                  2.74735300    2.82809400    0.50713000
 H                  3.30332500    1.23529000    1.00244200
 C                  0.64303800    3.31843200    3.07908400
 H                  0.23119000    3.51737900    0.96915500
 H                 -0.81158100    2.35568800    1.77598300
 C                  2.10548000    3.78825100    3.05665400
 H                  4.08402700    3.00973600    2.58726700
 H                  3.02345900    1.85859500    3.39899700
 H                 -0.02122700    4.15020800    3.34729600
 H                  0.52229600    2.55418300    3.86150600
 H                  2.39619400    4.18154400    4.03916600
 H                  2.20546800    4.61930000    2.34223700
 C                  1.42526100    1.51906900   -1.64471900
 C                  1.28945300    0.73149400   -2.96604600
 C                  0.89775700    2.95713100   -1.83320200
 H                  2.49673700    1.57263300   -1.40088100
 C                  1.96855000    1.45621100   -4.14077000
 H                  0.22320800    0.58784100   -3.19586200
 H                  1.72785800   -0.26712400   -2.86488800
 C                  1.57931800    3.67579600   -3.00942100
 H                 -0.18734800    2.92114900   -2.00908400
 H                  1.04564300    3.54268000   -0.92017600
 C                  1.43084900    2.88236200   -4.31370700
 H                  1.82966100    0.87761800   -5.06328100
 H                  3.05250400    1.49967200   -3.95683200
 H                  1.16096200    4.68441700   -3.12207000
 H                  2.64875100    3.80195100   -2.78311000
 H                  1.94974700    3.39176400   -5.13580700
 H                  0.36693900    2.83701600   -4.59013600

P C H 0
6-311+G(d,p)
****









