! 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   -2.1524511000   2.2432415247   0.3693456815
O   -2.9955243983  -1.4729070803  -0.7065450507
O   -3.4039889997   2.2924518743   1.0776012030
O   -1.5234163673   3.4513691080  -0.1097675984
O   -2.1842497632  -0.1820769182   2.1561129139
O    3.1013631969   2.1767052713  -0.2924891201
O    3.9216773895  -2.3366354078   0.4000882047
N   -2.3739169995   1.1995415881  -0.9019583536
N   -0.9584536706   1.5424434381   1.3081072943
N    0.0328515101  -0.4871706472   1.8881474903
N    1.5716096729   0.8907113564   0.8171253554
N    1.9814831785  -1.4066640878   1.1622136810
C   -1.2097232287  -2.8856436714  -0.1183564453
C   -1.9845872353  -4.1832888991  -0.2191004030
C   -1.9303634225  -3.4752491155   1.0743805882
C   -1.7933108677  -1.6775241186  -0.7353933374
C   -0.8823988107  -0.7014277776  -1.3949179774
C   -1.2210097649   0.6602673748  -1.5214141512
C    0.3110902915  -1.1448230342  -1.9648933650
C   -0.3800883722   1.5184972127  -2.2188443640
C    1.1561717971  -0.2803138157  -2.6389884060
C    0.8050755530   1.0536786583  -2.7667625261
C   -1.1162028953   0.2670427390   1.8126691081
C    1.2527655993  -0.3110876797   1.2631448938
C    2.7367310975   1.0028393962   0.1856002281
C    3.1458878151  -1.2776977585   0.5412404063
C    3.5933600541  -0.0720061484   0.0156856678
C    2.2759364101   3.3130359923  -0.0549852247
C    3.4722408307  -3.5920221658   0.9015765231
H   -0.1318326647  -2.9664831716  -0.1037402827
H   -2.9096237254  -4.1575143604  -0.7807345338
H   -1.3959202964  -5.0814153534  -0.3502692243
H   -1.2999887526  -3.8758862660   1.8577586266
H   -2.8144283962  -2.9560524622   1.4187689514
H    0.5785336899  -2.1910412485  -1.9070764354
H   -0.6594588329   2.5542216055  -2.3487999035
H   -3.1072796236   0.5167910002  -0.7196195170
H    2.0741868543  -0.6516211104  -3.0728930015
H    1.4457559383   1.7384170351  -3.3061969934
H   -0.1118891420  -1.4133408071   2.2686240415
H    4.5417647379   0.0217271244  -0.4929324944
H    2.1435531240   3.4993949173   1.0113318419
H    1.3007006258   3.2176647551  -0.5328328362
H    2.8001912872   4.1551542696  -0.4990000754
H    2.5462736166  -3.9102778872   0.4215263533
H    3.3257476501  -3.5687565846   1.9815483634
H    4.2596969277  -4.3019130166   0.6624168270
H    0.0055750148   1.7962872880   1.0469713943
*