! 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  -0.8378082120  -2.4445084451   1.1240496600
Cl   3.0703149556   1.5285256069  -1.5334182363
S   -2.4804877369   2.3692979996  -1.4557084299
O    0.1942837935   1.1695153549  -0.1931060321
N   -2.4473199896  -0.2837206608  -1.0439605833
N   -3.3117546293  -1.2625678682  -0.7014048248
N   -4.4428201238   0.5943894447  -0.7926745128
C   -0.5416938358  -0.6850580813   1.0784106044
C   -0.0637387292  -0.0778187965   2.3511717693
C   -1.4753707347   0.1444849346   1.8996406801
C   -0.0420272641  -0.2039165419  -0.2859105857
C   -1.0670853115  -0.5456751297  -1.3868373918
C    1.2769062510  -0.8846350706  -0.7078461600
C    2.4439963021  -0.5150411023   0.1571433236
C    3.2826821603   0.5667557394  -0.1048867986
C    2.7247973575  -1.2727763661   1.2939680862
C   -3.1511682631   0.8711418539  -1.0943972701
C   -4.4947973795  -0.6936085495  -0.5571033018
C    4.3359553727   0.8969349699   0.7377142112
C    3.7690818639  -0.9587116375   2.1469983944
C    4.5739285552   0.1369229506   1.8711776021
H    0.6355288640   0.7440005818   2.2789378722
H    0.1068269692  -0.7391412398   3.1902663900
H   -2.2685529132  -0.3667837444   2.4291912652
H   -1.7468883550   1.1250688346   1.5283737627
H   -0.9949308702  -1.5960293984  -1.6649190725
H   -0.8392298275   0.0310864258  -2.2851456287
H    1.4724780382  -0.6134770739  -1.7476591733
H    1.1522493940  -1.9680877957  -0.6950848318
H   -0.5510974032   1.6720411981  -0.5780040781
H   -3.0170530522  -2.2153582470  -0.5364808908
H    2.1020183342  -2.1320594858   1.5103355432
H   -5.3697214925  -1.2573398538  -0.2747352786
H    4.9697265143   1.7428894986   0.5076832569
H    3.9540206644  -1.5688194843   3.0212929299
H    5.3937341535   0.3975599858   2.5276228893
*