! 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   -0.8347114277   2.0573886482  -0.8745099418
O   -2.8980906256  -0.8183536733   0.6169389102
O   -0.8767688656   3.1964332298   0.0141932375
O   -0.4009904833   2.1965675816  -2.2433133159
O   -0.0486764450  -0.7563421567  -1.4697986849
O    2.8318828461   2.3766472232   3.1479504134
O    5.4034700377  -1.4339259335   2.5037357710
N   -2.3242242619   1.3760950815  -0.8730967039
N    0.1785534194   1.0093049369  -0.0622727995
N    1.6115923400  -0.8147292532   0.0575154154
N    2.2012696560   0.8107482966   1.6104727462
N    3.4999039311  -1.1299068657   1.2836254998
C   -2.5839080932  -2.9044057977  -0.4213467749
C   -3.3651496329  -3.7516960929   0.5660729312
C   -1.9258070510  -3.5029715985   0.7930973983
C   -2.8566781510  -1.4524982869  -0.4260690719
C   -3.0975316161  -0.7874257857  -1.7327355287
C   -2.8110737510   0.5728201180  -1.9287343644
C   -3.6385141009  -1.5152188075  -2.7909002910
C   -3.0495172027   1.1608456577  -3.1630289918
C   -3.8744867158  -0.9273677776  -4.0217250255
C   -3.5671072382   0.4113314283  -4.2075636490
C    0.5376573216  -0.2144891462  -0.5582882402
C    2.4691881639  -0.3460780575   1.0289690726
C    3.0552001123   1.2267232472   2.5404625091
C    4.3446670388  -0.7023641336   2.2109917123
C    4.1752575368   0.4951169011   2.8971343295
C    1.6897768476   3.1447785343   2.7781330830
C    5.6221081145  -2.6462758943   1.7874712575
H   -2.3526966125  -3.3642082663  -1.3718656043
H   -4.0829018512  -3.2382543840   1.1932016273
H   -3.6808387443  -4.7257862606   0.2168964725
H   -1.2280003398  -4.3080828316   0.6050528589
H   -1.6386268904  -2.8265578585   1.5874961924
H   -3.8940722680  -2.5569753693  -2.6506869206
H   -2.8517217744   2.2136536175  -3.3065571265
H   -2.6154780890   1.0651124498   0.0524804283
H   -4.2987039584  -1.5108873551  -4.8274838756
H   -3.7475077854   0.8855583379  -5.1630653213
H    1.8555519248  -1.7184716629  -0.3260999139
H    4.8704729811   0.8341274138   3.6512443971
H    0.7609498034   2.6012771856   2.9549296989
H    1.7395698297   3.4661553468   1.7368424342
H    1.7086632335   4.0243988562   3.4161674776
H    4.8155639214  -3.3618768308   1.9473888669
H    6.5479268085  -3.0566415212   2.1822348082
H    5.7366242253  -2.4678090211   0.7181488372
H    0.7373331165   1.3891161451   0.7142667795
*