! 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   -2.2980716636  -1.5940628440  -0.1029419468
O   -1.4855593822   0.9492549877   1.0752387019
O   -2.0218076044  -1.9280258439   1.2804228270
O   -2.9827044613  -2.5538416294  -0.9431127429
O    1.2499898966   2.6891803445   2.6693961174
O   -1.4728147927  -0.6444146112  -2.8031420020
O    2.9846514407  -1.5669009409   1.5394233353
O    5.1255471161   0.3169711710  -1.9318187874
N   -0.7868095843  -1.2855431348  -0.7360957554
N    0.7236932079  -0.4785972023  -2.3079308534
N    2.9582196179  -0.0901436643  -2.1334464527
N    1.7944428239  -1.0344914142  -0.3222104703
N    4.1018958703  -0.6400653616  -0.1418392526
C   -3.1488803126  -0.0566880600  -0.2200858173
C   -2.6429721054   1.0815292083   0.4244986747
C   -4.3344714430  -0.0086362745  -0.9391690799
C   -3.3598102568   2.2708433125   0.3264040400
C   -0.8678818214   2.0988225616   1.6378841607
C   -5.0438214602   1.1767819411  -1.0189001778
C   -4.5491237310   2.3067095490  -0.3854222298
C    0.4541131262   1.6251197672   2.2242440572
C   -0.5861969551  -0.8036053015  -1.9963234475
C    1.8625079521  -0.5408003019  -1.5563469873
C    0.8298310037   3.2713604357   3.8818931085
C    2.9452438191  -1.0725457904   0.3281873915
C    4.0423117841  -0.1553100258  -1.3690451437
C    1.7945351271  -2.1181826666   2.1053941884
C    6.3455786675   0.3178278076  -1.1898417908
H   -4.7042165190  -0.8931685375  -1.4381785735
H   -3.0044392083   3.1747122216   0.8011729080
H    0.0207222046  -1.3456430563  -0.1056052832
H   -1.5138971037   2.5346256569   2.4059677150
H   -0.6838762504   2.8534562125   0.8665085063
H   -5.9693380397   1.2165937403  -1.5756560511
H   -5.0919018085   3.2407874166  -0.4454426532
H    0.2646888357   0.9023892534   3.0300046087
H    1.0216719118   1.1162257332   1.4420187742
H    0.8464287625  -0.1058738179  -3.2413135887
H   -0.0951780007   3.8492302319   3.7832859297
H    0.6821504294   2.5215058586   4.6677080573
H    1.6149549917   3.9539466976   4.2067595903
H    2.0845700138  -2.4990513696   3.0803309615
H    1.4065903725  -2.9383404522   1.5016364939
H    1.0224725592  -1.3604726243   2.2409112021
H    7.0847654945   0.7680400414  -1.8464888044
H    6.6578653363  -0.6937283648  -0.9326989602
H    6.2597939763   0.9127865194  -0.2811433592
*