! 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   2.8218541534   0.3620052568  -2.0618899106
Cl  -5.4112717045  -2.1607746473   0.9698073285
Cl   2.9799264050  -4.8682910945  -0.8425511288
S   -0.5591591335   2.7137824221   0.1293219398
N    2.0106523560   2.5089326121   1.5393874278
N    0.1788519259   0.3226390410  -0.6598276644
N    1.5443560014   3.2771592887   2.5271814071
N    3.1753342093   4.3314563071   1.4139462571
C    1.4447107710   1.2171449944   1.2579445573
C   -1.8532661480   2.2387514500  -1.0580939281
C    0.4073620342   1.2572025922   0.1556910827
C   -2.7420768163   1.1409821194  -0.5546899842
C   -2.8451482498  -0.0620068478  -1.2436884103
C   -3.4853800843   1.3086858462   0.6102732827
C    0.8794333602  -0.8756210538  -0.6523081362
C   -3.6684760480  -1.0805315365  -0.7862423291
C   -4.3082633755   0.3007535587   1.0852146208
C    2.9801564631   3.1530006498   0.8803291351
C    2.1010743838  -1.0198332686  -1.3109330749
C    0.3252841168  -2.0050528527  -0.0518737610
C   -4.3903591642  -0.8909495497   0.3803797540
C    2.7537453194  -2.2397128506  -1.3766680012
C    0.9631881750  -3.2312100460  -0.1010767439
C    2.1746356795  -3.3389288429  -0.7662204040
C    2.2722945797   4.3566813887   2.4161932613
H    0.9755156594   0.8473873382   2.1703305908
H    2.2456501509   0.5243885925   1.0038339675
H   -1.3895664337   1.9822668929  -2.0096746461
H   -2.4162006648   3.1625094254  -1.2083802873
H   -2.2725459702  -0.2159516803  -2.1487899732
H   -3.4193117540   2.2363988370   1.1659645579
H   -3.7367532318  -2.0115362165  -1.3328280632
H   -4.8774864530   0.4445567277   1.9935848019
H    3.5083202306   2.7275847966   0.0407735118
H   -0.6268051218  -1.9124312056   0.4545592368
H    3.7007219200  -2.3247567716  -1.8914263679
H    0.5151861040  -4.0921516391   0.3754874296
H    2.1540132613   5.1957656795   3.0838101108
*