! 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
I    4.4963171065  -0.7437756678  -1.9757053081
S    0.4433074457   1.4164141113   1.4233673858
O    0.1099191249   1.1645229370   2.8113773973
O    1.2476851579   2.5624244845   1.0669576630
O    0.0170181912  -2.2087830187   3.1910010825
O   -1.4529081893  -1.2365624602   1.8147224451
O   -0.1838577733   1.7544072447  -1.4409746894
O   -6.8490655634   0.5008098112  -1.4295345163
N   -1.0270238456   1.5079127097   0.6542554315
N   -2.4104548737   1.4697219210  -1.2131712634
N   -3.6067830194   1.0513046468   0.7339704381
N   -4.6324368134   1.0009109091  -1.3776288084
N   -5.8812999874   0.5265120529   0.5681615048
C    1.2186847259  -0.0415057641   0.7630989551
C    0.8492888515  -1.3070655091   1.2167669537
C    2.2606302130   0.1339774542  -0.1328339994
C    1.5580893636  -2.4048997805   0.7502996813
C    2.9357489257  -0.9837459691  -0.6010023556
C    2.5908845049  -2.2517260457  -0.1625882132
C   -0.3290137728  -1.5513491245   2.1047536635
C   -1.1312368179   1.5921523095  -0.7059546928
C   -3.5849059617   1.1659711659  -0.5818212693
C   -4.7821337369   0.7163567645   1.2689546616
C   -5.7468021288   0.6883860967  -0.7470280969
C   -1.0312908446  -2.5744497065   4.0936815861
C   -4.8223736265   0.5584433410   2.7456079707
C   -6.8135361517   0.6330863530  -2.8500090549
H    2.5453566500   1.1262380739  -0.4512905070
H   -1.8797054127   1.2687111258   1.1873871275
H    1.2986140011  -3.4009385890   1.0834346706
H    3.1159843671  -3.1278392466  -0.5169131996
H   -2.4673806159   1.5418025781  -2.2214548265
H   -0.5436375851  -3.0659602505   4.9302192249
H   -1.7322994813  -3.2649655456   3.6252662209
H   -4.0267645991  -0.1124940350   3.0713396782
H   -4.6436464180   1.5214636065   3.2272260881
H   -5.7820772676   0.1729295646   3.0782986879
H   -7.8234093971   0.4184954766  -3.1883309030
H   -6.5393172569   1.6439321191  -3.1509110691
H   -6.1228460906  -0.0787051527  -3.3014278025
H   -1.5683929119  -1.6968548905   4.4527435597
*