! 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   -1.9647550911   0.8732337427   1.5067104480
O   -1.8009741842  -0.2413961461   2.4113520543
O   -2.5988651397   2.0846368866   1.9694940930
O   -1.1058483726   2.7904768206  -0.5271462771
O    5.2869595379   0.8729499122  -1.6759766045
O    3.1430909025  -1.1466615784   1.9105133371
N   -3.8750484772   0.9089906680  -0.4922662114
N   -0.4389191113   1.2094009500   0.9589874891
N   -4.3339289333   0.2120321899  -1.5150477931
N   -1.5647678617  -3.0191413722  -1.1244136525
N   -0.3954711063  -1.7093364021   0.1971959901
N   -0.4320798352  -3.5528961035  -0.7580745720
N    1.0470335489   2.1185749453  -0.5786636732
N    0.2783929523  -2.7976475259   0.0263728575
N    3.1670090378   1.5064709490  -1.1189100166
N    2.0818931868   0.4812125155   0.7069345427
C   -2.8074210976   0.3033603401   0.0718673137
C   -2.5668732470  -0.8589804097  -0.6456534589
C   -3.5648773562  -0.8512594392  -1.6267383300
C   -1.5254869783  -1.8522292708  -0.5097137303
C   -4.5397641897   2.1534171111  -0.1501697480
C   -0.2277172227   2.0896770339  -0.0715398944
C    2.1432698748   1.3262689826  -0.3056896686
C   -0.0137485510  -4.8729578771  -1.1699694346
C    4.2275589621   0.7432648046  -0.8984340097
C    3.1497526651  -0.2828729704   0.9138335855
C    4.2828483968  -0.2002824440   0.1208158037
C    5.2516588744   1.8296005057  -2.7313457232
C    2.0394885813  -1.1629004773   2.8132573875
H   -3.7354785875  -1.5768088610  -2.4065002437
H    0.3176758136   0.5489541064   1.1905650187
H   -5.0194421035   2.0868064027   0.8225147764
H   -5.2981885972   2.3165423953  -0.9083844472
H   -3.8383610591   2.9814182168  -0.1625309013
H   -0.7073448605  -5.6141953607  -0.7811068367
H    0.9787190888  -5.0544718288  -0.7713878387
H    0.0101963640  -4.9248111924  -2.2550025865
H    5.1526943587  -0.8178301139   0.2908623617
H    6.2146118224   1.7517929448  -3.2293906848
H    5.1245896779   2.8442568429  -2.3534424892
H    4.4591655245   1.6122543552  -3.4476590793
H    1.9294399072  -0.2067281823   3.3265892382
H    2.2734564752  -1.9308295046   3.5461039434
H    1.1056626978  -1.4226937255   2.3164152651
H    1.1687395512   2.7597211561  -1.3517478659
*