! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl   2.2058360574  -0.8825032603   2.9166192867
Cl  -6.8571941875  -1.1456525205  -2.4681151602
O    3.8944329450  -1.1387390595   0.5115729661
O    3.3408986953  -0.0268238012  -1.3618193607
O   -2.4024562261  -0.1596414720   1.2003812751
N    2.9463198868   2.3746406741   0.4337887501
N    2.8541523741   2.9390267190  -0.7716859233
N    1.4322819165   3.9120201675   0.6596046123
C    3.1619549539  -0.0528704281   0.0277036975
C    4.1860677257  -2.0142660269  -0.5732181247
C    3.7627108178   1.2131350274   0.6696245070
C    4.2754637151  -1.0298424255  -1.7265143793
C    1.6702763804  -0.1531552477   0.3305813411
C    3.1289267713  -3.0855121056  -0.7499868820
C    1.1659582270  -0.4927696000   1.5839367456
C    0.7387146466   0.1889038424  -0.6463707262
C   -0.1940966113  -0.5236988680   1.8444782282
C   -0.6249599121   0.1881634515  -0.4095650671
C   -1.0899035723  -0.1768567254   0.8452489323
C    2.0871171331   2.9578072967   1.2737422045
C    1.9375356692   3.8546175356  -0.5881464460
C   -3.3905268146  -0.3902475953   0.2850674267
C   -4.5202240907   0.4099391104   0.3637161788
C   -3.3221644285  -1.4245339532  -0.6391216379
C   -5.5939117524   0.1749319057  -0.4802433616
C   -4.3902512709  -1.6514129127  -1.4925117548
C   -5.5193920829  -0.8519272440  -1.4072837254
H    5.1519849726  -2.4760156483  -0.3611091718
H    4.7640370527   1.3874115379   0.2739721676
H    3.8490020246   1.0823802381   1.7472175156
H    5.2819727698  -0.6097044726  -1.8239321134
H    3.9823774223  -1.4537147128  -2.6878989592
H    3.4506879618  -3.7990929254  -1.5099472925
H    2.1678425189  -2.6750807093  -1.0642142302
H    2.9766152890  -3.6369365396   0.1783334926
H    1.0811495609   0.4794181522  -1.6288125271
H   -0.5606748311  -0.8017872610   2.8238170976
H   -1.3010692479   0.4828684128  -1.2009690813
H    1.9829110750   2.6629894168   2.3067055431
H    1.6265190735   4.5143157448  -1.3836278484
H   -4.5683506504   1.2110955333   1.0896934742
H   -2.4523485286  -2.0658845049  -0.6999894523
H   -6.4755493509   0.7974435987  -0.4128859850
H   -4.3373542439  -2.4576002387  -2.2112969419
*