memory    250000 MB

molecule dimer {
1 1
C    80.86000061  21.77000046  60.06999969
C    79.69000244  21.14999962  59.77000427
C    79.26000214  23.09000015  60.70000076
N    80.54000092  22.98000145  60.59999847
H    81.80999756  21.28000069  60.00000000
H    79.61000061  20.15999985  59.36999893
H    78.68000031  24.03000069  60.94999695
N    78.73999786  21.98999786  60.18000031
C    77.37000275  21.57999992  59.97000122
H    77.41000366  20.46999931  59.95999908
H    76.79000092  21.97999954  60.83000183
C    76.81999969  21.94000053  58.61000061
H    77.36000061  21.38000107  57.80000305
H    75.80000305  21.52000046  58.53000259
C    81.51000214  23.98999977  61.03000259
H    81.59999847  24.82000160  60.26000214
H    81.27999878  24.54000092  62.02999878
H    82.52999878  23.54000092  61.04000092
C    76.69999695  23.34000015  58.16999817
H    77.76999664  23.68000031  58.15999985
H    76.09999847  23.95999908  58.92000198
C    75.98000336  23.34000015  56.77999878
H    76.30999756  22.50000000  56.17000198
H    74.88999939  23.22999954  56.86000061
H    76.00000000  24.28999901  56.16000366
--
1 1
C    79.91999817  20.55999947  63.02999878
C    81.22000122  20.81000137  63.36000061
C    79.95999908  21.12999916  65.11000061
N    79.13999939  20.84000015  64.11000061
H    79.56999969  20.17999840  62.01000214
H    82.11999512  20.71000099  62.76000214
H    79.69000244  21.45000076  66.09000397
N    81.23000336  21.12999916  64.73000336
C    82.47000122  21.28000069  65.54000092
H    82.19000244  21.61999893  66.56999969
H    83.05000305  20.36999893  65.63999939
C    83.45999908  22.30999947  65.01000214
H    84.13000488  22.62000084  65.84999847
H    84.22000122  21.77000046  64.33000183
C    77.70999908  20.46999931  64.13999939
H    77.25999451  20.48999977  63.15000153
H    77.66999817  19.37000084  64.36000061
H    77.02999878  20.95999908  64.87999725
C    82.88000488  23.54999924  64.47000122
H    82.34999847  24.14999962  65.27999878
H    82.15999603  23.26999855  63.67000198
C    83.77999878  24.43000031  63.69999695
H    84.66999817  24.72999954  64.29000092
H    84.08000183  23.97000122  62.74000168
H    83.29000854  25.38000107  63.52000427
--
0 1 
@Rn   79.95536897   22.10982675   61.94362230
}

set {
  Print 3  # will print information about the basis sets in the code
}
basis {
   assign aug-cc-pVTZ
   assign Rn  mb-set
}

df_basis_scf {
   assign aug-cc-pVTZ-jkfit
   assign Rn  mb-set-ri
}

df_basis_mp2 {
   assign aug-cc-pVTZ-ri
   assign Rn  mb-set-ri
}

df_basis_sapt {
   assign aug-cc-pVTZ-ri
   assign Rn  mb-set-ri
}

set {
    sapt_dft_functional PBE0
    SAPT_DFT_GRAC_COMPUTE = SINGLE
}

set scf_type df
set freeze_core True

energy('sapt(dft)')