! wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF
! PAL8 defgrid3 VeryTightOpt

%maxcore 4096

%geom				# geometry settings
  Step qn
  MaxIter 300
  # MaxStep 0.1
  Calc_Hess True
#  ConnectFragments
#    { 1 2 O 15 17 }   # connect fragment 1 and 2 via atom 0 and 15
#	{ 2 3 O 17 20 }
#  end
end

%chelpg			# calculate partial charges
  grid 0.1
  rmax 3.0
end

%method
  Z_tol    1e-10
end

* xyz 1 1
  C      3.435059   -0.581621    0.371445
  C      2.244702   -1.249555    0.255579
  C      1.045535   -0.522919    0.082126
  C      1.093839    0.884425    0.033752
  C      2.336307    1.548918    0.155468
  C      3.483306    0.825810    0.320604
  C     -0.126129    1.581699   -0.134258
  H      2.357799    2.631087    0.116511
  H      4.439478    1.324065    0.415444
  C     -1.309850    0.908503   -0.242396
  C     -1.321734   -0.495354   -0.190844
  H     -0.106778    2.665147   -0.172979
  H     -2.247681    1.431813   -0.366069
  N     -0.172920   -1.147055   -0.036606
  H     -0.225128   -2.182931   -0.014760
  H      4.344913   -1.152799    0.504761
  O     -0.910123   -3.827380   -0.041667
  H     -0.418594   -4.581145    0.288867
  H     -1.473873   -4.152299   -0.765314
  O     -2.638829   -4.433929   -2.140004
  H     -2.344157   -4.723692   -3.007221
  H     -3.467277   -4.893950   -1.981368
  Cl     2.215351   -2.968974    0.321702
  C     -2.584605   -1.284339   -0.315377
  H     -2.617010   -1.790235   -1.283505
  H     -2.637261   -2.051997    0.455755
  H     -3.445500   -0.624297   -0.236912
*