C6H5I B3P86 opt structure
0 1
I
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,180.,0
C,4,B4,3,A3,2,0.,0
C,5,B4,4,A4,3,0.,0
C,2,B2,1,A1,3,180.,0
H,3,B7,2,A6,1,0.,0
H,4,B8,3,A7,2,180.,0
H,5,B9,4,A8,3,180.,0
H,6,B8,5,A9,4,180.,0
H,7,B7,2,A6,1,0.,0
Variables:
B1=2.11280998
B2=1.39093943
B3=1.39091444
B4=1.39015938
B7=1.08359797
B8=1.085272
B9=1.08472796
A1=119.45375706
A2=119.09555928
A3=120.47705085
A4=119.76229385
A6=120.43062722
A7=119.30587552
A8=120.11885307
A9=120.21707363
1 2 3 4 5 6 7 8 9 10 11 12 0
****
H C 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
C6H5I PBE1PBE opt structure
0 1
I
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,180.,0
C,4,B4,3,A3,2,0.,0
C,5,B4,4,A4,3,0.,0
C,2,B2,1,A1,3,180.,0
H,3,B7,2,A6,1,0.,0
H,4,B8,3,A7,2,180.,0
H,5,B9,4,A8,3,180.,0
H,6,B8,5,A9,4,180.,0
H,7,B7,2,A6,1,0.,0
Variables:
B1=2.10958299
B2=1.39082777
B3=1.39071486
B4=1.38999461
B7=1.08438122
B8=1.08602308
B9=1.08553392
A1=119.45665746
A2=119.10095628
A3=120.46859665
A4=119.77420905
A6=120.4041222
A7=119.31281882
A8=120.11289548
A9=120.21858453
1 2 3 4 5 6 7 8 9 10 11 12 0
****
H C 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N