! 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   -1.4667282121   1.6717849605   0.5378297575
O   -4.0251072243  -1.2516440704   0.0128057720
O   -2.1064464890   1.7371718974   1.8289264188
O   -1.1318087213   2.8923938829  -0.1614572844
O   -0.8246858450  -1.1043638942   1.3869099630
O    3.7810277204   3.0486080949   0.4545725273
O    5.9137680107  -0.7398109237   2.0836110242
N   -2.4256594282   0.7103912649  -0.3674921666
N   -0.0077221640   0.8795725946   0.6322147163
N    1.4109727666  -0.7874709598   1.4007895908
N    2.5847471350   1.1548263360   0.8968902967
N    3.6607711031  -0.7706793631   1.7281442867
C   -4.5414607112  -2.8711317146  -1.5881207656
C   -5.8160176355  -3.2484821552  -0.8783389064
C   -4.6035819371  -4.0625071134  -0.6500053898
C   -3.7954590019  -1.6869289674  -1.1113428501
C   -2.7732832389  -1.0529762247  -1.9808540786
C   -2.0948967617   0.1269374673  -1.5886985751
C   -2.4301636718  -1.6312083369  -3.2069621782
C   -1.1374034269   0.6853336771  -2.4336328972
C   -1.4645598486  -1.0869004701  -4.0294168644
C   -0.8240066005   0.0781818012  -3.6357369293
C    0.1184555630  -0.3791687301   1.1624300484
C    2.5997199256  -0.0937967902   1.3324407703
C    3.7485928798   1.7969424134   0.8712155494
C    4.8153147170  -0.1208074984   1.6937016190
C    4.9318376313   1.1980964591   1.2684146754
C    2.5630181588   3.6819267538   0.0712392143
C    5.8213479885  -2.0908959208   2.5270988152
H   -4.5050727404  -3.1076108088  -2.6402868817
H   -6.1574655726  -2.6001774249  -0.0823260183
H   -6.6001849690  -3.6555203494  -1.5027565868
H   -4.5294807778  -5.0385661445  -1.1104869031
H   -4.0912930066  -3.9669978164   0.2988016537
H   -2.9153122166  -2.5396333267  -3.5306213807
H   -0.6372706097   1.6060308001  -2.1733473684
H   -3.0823942003   0.1344076925   0.1793457614
H   -1.2186356286  -1.5637433631  -4.9679129412
H   -0.0734255963   0.5295983018  -4.2709736396
H    1.4893522843  -1.7326943090   1.7528668140
H    5.8774661686   1.7199856243   1.2525396122
H    2.1069800371   3.1925861328  -0.7905047301
H    2.8345343300   4.6968579001  -0.2066270620
H    1.8518541158   3.7235614392   0.8970765719
H    6.8333839128  -2.3799242256   2.7982405286
H    5.4591381035  -2.7505297235   1.7384061820
H    5.1752303607  -2.1866497424   3.3998362495
H    0.8565666278   1.4341301157   0.5367166294
*