! 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   -0.8280400212   1.3173074037  -1.6238598232
O   -3.4523541222  -1.6094869974  -1.8161685772
O   -0.8598276083   2.6928669782  -1.1790672534
O   -0.6768224493   1.0162214206  -3.0263926768
O    0.0590362265  -1.5013393222  -1.3247161153
O    3.5928635558   3.1609388627   0.9382369265
O    6.1281964533  -0.6722226636   1.5917992140
N   -2.1682187900   0.5103553754  -1.1580738088
N    0.4177568809   0.6650682989  -0.7359939211
N    1.9606380025  -0.9892853274  -0.2194086464
N    2.7510262025   1.1149796574   0.3733275567
N    4.0363020784  -0.8349354637   0.6953236619
C   -5.0131963120  -2.6679628043  -0.4360524721
C   -4.7301239811  -4.0975157731  -0.8593522480
C   -5.7141129486  -3.2930779940  -1.6139294012
C   -3.9544845265  -1.6698532716  -0.6983748019
C   -3.5008164027  -0.7712218828   0.3917026808
C   -2.6049193981   0.2980640711   0.1470927254
C   -3.9322104650  -0.9832370719   1.7046296656
C   -2.2095770016   1.1191402202   1.2019079104
C   -3.5168119023  -0.1832258011   2.7497754272
C   -2.6578822299   0.8732920903   2.4868933968
C    0.7602327080  -0.6610473005  -0.8071824226
C    2.9527226868  -0.1904056478   0.3062482387
C    3.7427255100   1.8520699077   0.8637205630
C    5.0149154859  -0.0893813821   1.1882437145
C    4.9323987760   1.2942356242   1.2997798938
C    2.3773922287   3.7462381958   0.4788024932
C    6.2451364538  -2.0880036325   1.4804351315
H   -5.6089225460  -2.5518021441   0.4564077340
H   -3.7676795356  -4.2931547185  -1.3146380293
H   -5.0833174250  -4.8730995997  -0.1930245059
H   -6.7662128713  -3.5051649268  -1.4773981033
H   -5.4439712333  -2.9428488519  -2.6013113160
H   -4.5979083427  -1.8039941796   1.9270448538
H   -1.5619035958   1.9666129165   1.0354308818
H   -2.4501448200  -0.2438993211  -1.7999841951
H   -3.8630491173  -0.3777659743   3.7552006673
H   -2.3315827426   1.5226956429   3.2884822299
H    2.1805882334  -1.9763504120  -0.2486494736
H    5.7401030583   1.8922890595   1.6956908916
H    2.2090820263   3.5512405083  -0.5810765393
H    2.4947724995   4.8171675472   0.6218430518
H    1.5204287304   3.4064152803   1.0618099604
H    6.1685307408  -2.4198031594   0.4448866883
H    5.4943507123  -2.6037358089   2.0793576628
H    7.2339825001  -2.3303848203   1.8609539544
H    1.1113593316   1.3061928785  -0.3230730577
*