! 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  -1.9532810049   1.2321340134   3.0359274445
Cl   4.1420521079   0.6573549771  -3.6134534741
Cl  -2.9456485606   4.8912660646  -0.7695508307
S    0.6631890669  -2.3517593700   1.5946501715
N   -1.9065442671  -2.8083605550   0.3051223294
N    0.0396166991   0.1374100102   1.0566110982
N   -1.4788948352  -3.1094659621  -0.9220677704
N   -2.2218712122  -4.9437815268   0.1274149352
C   -1.8172116008  -1.4674018637   0.8086710046
C    2.2537145339  -1.4823610279   1.6812011536
C   -0.3951053797  -1.0450398290   1.1077028226
C    2.7233739819  -0.9582682882   0.3549135220
C    3.0717350416   0.3808361869   0.2165423630
C    2.8291767569  -1.7925624192  -0.7538419994
C   -0.7194811476   1.2182681391   0.6312813158
C    3.5172244478   0.8851070794  -0.9961738331
C    3.2659330018  -1.3048713339  -1.9757955279
C   -2.3429677661  -3.9113617542   0.9228707503
C   -1.6504651196   1.8562963016   1.4519969694
C   -0.4877519935   1.7588213538  -0.6340428133
C    3.6047230264   0.0352621393  -2.0868364493
C   -2.3360610400   2.9857386760   1.0327249721
C   -1.1692324331   2.8784172003  -1.0752931625
C   -2.0905954133   3.4853586682  -0.2351181561
C   -1.6870566323  -4.3984223669  -0.9847001396
H   -2.4027811969  -1.4075815260   1.7276150786
H   -2.2672359550  -0.7841670852   0.0875921717
H    2.9408850706  -2.2372276319   2.0707425882
H    2.1897609297  -0.6875103210   2.4234373984
H    2.9868503571   1.0500813848   1.0633785212
H    2.5572204685  -2.8384947482  -0.6765489588
H    3.7805435642   1.9306372172  -1.0858362881
H    3.3389152076  -1.9652420678  -2.8297036583
H   -2.7358378113  -3.9053732882   1.9280409968
H    0.2444532879   1.2848679853  -1.2752289451
H   -3.0532803620   3.4610892887   1.6880431870
H   -0.9772556665   3.2717792565  -2.0642102536
H   -1.4505679403  -4.9705174522  -1.8684670441
*