%nprocshared=24
%mem=100GB
#p b3lyp/gen EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

Substrate

0 1
 C                  3.44950600   -3.11646700    0.06169500
 C                  2.28951000   -2.71116700    0.72862300
 C                  1.70364800   -1.47828800    0.43628800
 C                  2.28198800   -0.63426200   -0.52569800
 C                  3.43826600   -1.05368300   -1.20025700
 C                  4.02229500   -2.28713600   -0.90620500
 H                  3.90099200   -4.07814300    0.28937100
 H                  1.83673500   -3.35893300    1.47420500
 H                  0.80046900   -1.15901200    0.95200800
 H                  3.87684100   -0.41807900   -1.96542500
 H                  4.91682400   -2.60166000   -1.43611300
 C                  1.63633000    0.68516500   -0.85406400
 H                  0.55683500    0.66390300   -0.69029300
 H                  1.83333000    0.97771600   -1.88838000
 N                  2.13201100    1.87677200   -0.00422600
 C                  3.56845900    2.18732300   -0.30672300
 H                  3.66451200    2.42709400   -1.36672200
 H                  3.87514300    3.04097600    0.29892800
 H                  4.17754000    1.31777300   -0.06163800
 C                  1.26840900    3.06189800   -0.35667300
 H                  1.59704100    3.91833900    0.23376000
 H                  1.38945000    3.27541200   -1.42008700
 H                  0.23339300    2.79319000   -0.13459200
 C                  1.97609000    1.58663000    1.46709500
 H                  0.94452900    1.26933800    1.65542100
 H                  2.66827200    0.78994400    1.73776300
 H                  2.22446000    2.49639200    2.01603100
 C                 -5.59555900   -1.43464900    0.21966200
 H                 -4.95101400   -2.32039800    0.26405800
 H                 -5.71835100   -1.07179300    1.24685100
 H                 -6.56975600   -1.71666900   -0.18276000
 C                 -4.98836400   -0.36106600   -0.67070600
 O                 -5.57222300    0.06645300   -1.67419500
 N                 -3.77018100    0.09869800   -0.29935800
 H                 -3.33192700    0.81522900   -0.87188800
 C                 -2.96402200   -0.30213900    0.83817400
 H                 -3.48451900   -0.12522500    1.78849500
 H                 -2.71781300   -1.37155400    0.80431000
 C                 -1.62990600    0.49248900    0.86376100
 O                 -0.85844200    0.20328500    1.81355000
 O                 -1.44379700    1.33026000   -0.06285900

-N -C -H -O 0
cc-pVTZ
****

solventname=HFIP 
eps=16.7
epsinf=1.625625



