%nprocshared=20
%mem=41GB
%chk=brdeprotmeoh
#p opt=(modredundant,calcfc,maxstep=3,loose) b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512,conver=5)

preopt freq CLOSE

1 1
 C                  0.43052000    1.13681800   -0.97838800
 C                  1.52242100    0.68627800   -0.21899600
 C                  2.35297800    1.59968800    0.44282500
 C                  0.98177000    3.40958100   -0.42437800
 H                  3.19188200    1.25808300    1.04182300
 H                  0.77608800    4.47370000   -0.49404000
 C                  1.57198100   -0.78047400   -0.24389000
 C                 -0.31655300   -0.00555500   -1.61767700
 H                 -0.15619000   -0.04170500   -2.69999900
 H                 -1.39510800    0.07724100   -1.45957500
 C                  0.32705400   -1.29215600   -0.95642400
 H                  0.58206800   -2.01856800   -1.73544700
 C                 -0.70633400   -1.92623800   -0.07570400
 C                 -0.75786400   -1.69440500    1.30461800
 H                  0.18181500   -1.43852000    1.79577200
 H                 -1.34695900   -0.59680800    1.34330200
 H                 -1.42577400   -2.33449700    1.88260000
 C                  2.07503800    2.96187900    0.33255500
 H                  2.70659500    3.68220900    0.84388000
 C                  0.15231400    2.49831000   -1.08414200
 H                 -0.69863200    2.83971400   -1.66515300
 C                  2.53837900   -1.55444900    0.26327000
 H                  3.43036000   -1.17917900    0.74988400
 C                 -1.75665600   -2.72831400   -0.75240300
 H                 -1.34714400   -3.74745000   -0.84522200
 H                 -2.67593900   -2.79563900   -0.16577300
 H                 -1.96496200   -2.37722500   -1.76712100
 O                 -1.98570400    0.67445200    1.68850500
 H                 -2.30960200    1.10783100    0.84836400
 C                 -1.06568900    1.55309800    2.36427700
 H                 -1.59055300    2.46476000    2.66674100
 H                 -0.71758800    1.02734000    3.25540000
 H                 -0.21232700    1.80993000    1.72994000
 O                 -2.93407400    1.71191500   -0.58717600
 H                 -3.02536700    2.67756200   -0.53676000
 C                 -4.21841200    1.13386100   -0.88564800
 H                 -4.94718800    1.34306200   -0.09464500
 H                 -4.59541600    1.50328700   -1.84479800
 H                 -4.06060000    0.05543900   -0.95440300
 Br                 2.45599682   -3.46159675    0.19923367

14 16 F
16 28 F

C H O 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LANL2DZ

--link1--
%nprocshared=20
%mem=41GB
%chk=brdeprotmeoh
#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

14 16 A
16 28 A

C H O 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LANL2DZ

