! 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
S   -1.8154020675  -1.1593316733   1.0152769121
O   -0.1856732062  -1.0494071881   0.7824677917
O   -2.2819250551  -0.0166682099   1.7535473497
O   -1.8804360802  -2.4799494208   1.5874235002
N    1.8706803374   2.2677784621  -0.2277520899
N   -0.1810739642   1.1428398401   0.1087102414
N   -2.5022670950  -1.1968168291  -0.4485591825
N   -0.1078697568   3.3603640392  -0.5198402840
C    2.6219750211  -1.2957647106   0.7758885183
C    3.0283530142  -2.1309996917  -0.4431992292
C    1.8853727254  -0.0304216547   0.4400885309
C    1.8688372982  -2.6206789643  -1.3004692907
C    2.5294740061   1.1603094404   0.0844638233
C    0.4978016099   0.0728213755   0.4308031727
C    2.3368544645  -3.4938735023  -2.4552428906
C    0.5361622198   2.2244605608  -0.2024144938
C    4.0225377071   1.2519203788   0.0673504028
C   -1.5192262492   3.6168489221  -0.3514208823
C   -2.9450206699   0.0253467980  -1.1050416269
C   -2.1353610842  -2.2877535351  -1.3424665816
C   -1.7734685933   4.7604240931   0.6156368682
H    2.0203783167  -1.9134988121   1.4451214496
H    3.5236751981  -1.0487432024   1.3411457084
H    3.5989350986  -2.9936753833  -0.0847430195
H    3.7175189458  -1.5571151226  -1.0709775566
H    1.1622795893  -3.1797217731  -0.6801487392
H    1.3172310046  -1.7650329600  -1.7016557839
H    3.0327389554  -2.9565923931  -3.1032720145
H    2.8491955999  -4.3890380052  -2.0965264836
H    1.5007517211  -3.8217650135  -3.0750574436
H    4.4420278893   1.0308083931   1.0507056899
H    4.3370708445   2.2532815473  -0.2181649501
H    4.4647979382   0.5423250704  -0.6331800361
H    0.4877907878   4.1469980936  -0.7252965552
H   -1.9722656534   3.8424742215  -1.3207358573
H   -1.9887973646   2.7068983831   0.0142343530
H   -3.3059974022   0.7478938076  -0.3812152114
H   -3.7791332247  -0.2410935855  -1.7528539631
H   -2.1601625722   0.4799660236  -1.7094704528
H   -2.9703146436  -2.4619437208  -2.0190377954
H   -1.2513471068  -2.0505129374  -1.9385478972
H   -1.9617093694  -3.2096467627  -0.7947146576
H   -2.8444698924   4.9413033220   0.7145811576
H   -1.3144978286   5.6886209750   0.2698808296
H   -1.3766914550   4.5344673000   1.6062062751
*