%nprocshared=20
%mem=41GB
%chk=Br-5exoH.chk
#p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3  nosymm scf(xqc,maxcyc=512)

opt freq

1 1
 C                  0.21202318   -2.06996275   -0.74729822
 C                 -0.77981000   -1.39619720    0.00218275
 C                 -1.67556907   -2.11713090    0.82253042
 C                 -0.64866865   -4.17596511    0.09375562
 H                 -2.41790703   -1.57748729    1.40181874
 H                 -0.58957012   -5.25963301    0.12953467
 C                 -0.87018968    0.01864191   -0.09662809
 C                 -1.43150524    1.16360259   -0.16423064
 C                  1.20184774   -1.23866470   -1.54050337
 H                  0.81490056   -1.10756124   -2.55915550
 H                  2.14121157   -1.79564730   -1.63981273
 C                  1.44700398    0.13226442   -0.93461445
 H                  1.27450809    0.98651933   -1.58470610
 C                  1.98834623    0.36638674    0.29075759
 C                  2.36115430   -0.72159640    1.26107291
 H                  3.43711949   -0.67002603    1.47383852
 H                  1.84655584   -0.56922567    2.21880656
 H                  2.13209365   -1.72700590    0.90506782
 C                  2.29409857    1.76356890    0.76102487
 H                  1.71878004    2.00549126    1.66359684
 H                  3.35482138    1.83803436    1.03511049
 H                  2.07441356    2.51668085    0.00091779
 C                 -1.61505777   -3.50565831    0.85244123
 H                 -2.30828165   -4.06348972    1.47383298
 C                  0.26204478   -3.46048846   -0.69095840
 H                  1.02931044   -3.98937923   -1.24928219
 H                 -2.46591760    0.95432494   -0.34056537
 Br                -0.81475281    2.96873143   -0.06817702

7 12 F
7 14 F

C H 0
6-31G*
****
Br 0
LanL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LanL2DZ




--link1--
%nproc=20
%Mem=41GB
%Chk=Br-5exoH.chk
#p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint

opt freq

1 1

7 12 A
7 14 A

C H 0
6-31G*
****
Br 0
LanL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LanL2DZ











