! 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   -2.3574184994  -1.6177456381  -0.1375642027
O   -1.5316433085   0.8647896201   1.1570821834
O   -2.0743107062  -2.0087302668   1.2291191537
O   -3.0529337808  -2.5383699964  -1.0111767543
O    1.1395077034   2.6000490646   2.7670631210
O   -1.5405222315  -0.6091336317  -2.8196190303
O    2.9124805129  -1.4771426446   1.5398722114
O    4.9917331537   0.6265851803  -1.8408749725
N   -0.8476831398  -1.2925273091  -0.7679679683
N    0.6507330679  -0.4141193005  -2.3144198402
N    2.8576250900   0.0926186276  -2.0941664955
N    1.7256307576  -0.9773499620  -0.3332307704
N    3.9981548126  -0.4378809887  -0.0953685950
C   -3.1996441182  -0.0715669890  -0.1841179962
C   -2.6896606103   1.0317954882   0.5157457920
C   -4.3844065754   0.0170468229  -0.9006397394
C   -3.4038237593   2.2259676192   0.4804298350
C   -0.8930432838   1.9893219766   1.7461368168
C   -5.0881969963   1.2082738211  -0.9232046754
C   -4.5913937769   2.3025250811  -0.2311233427
C    0.4543885688   1.5004751071   2.2346535224
C   -0.6535036074  -0.7733118753  -2.0147075850
C    1.7816548953  -0.4390159741  -1.5494697996
C    2.4513606790   2.2769116854   3.1568678502
C    2.8642693272  -0.9589306384   0.3389476958
C    3.9306051096   0.0724971853  -1.3119802262
C    1.7560936251  -2.1320974001   2.0638234023
C    6.1949975413   0.6852125125  -1.0744272452
H   -4.7571214834  -0.8400767378  -1.4434099289
H   -3.0481645298   3.1019807968   1.0048447919
H   -0.0404188018  -1.3551059130  -0.1380295953
H   -1.4880672485   2.3800787145   2.5770898219
H   -0.7574840367   2.7846555948   1.0066496838
H   -6.0123008395   1.2797649521  -1.4792633111
H   -5.1322965938   3.2395321624  -0.2417984501
H    0.3198318878   0.7122063109   2.9885850162
H    1.0043713020   1.0657572784   1.3894552049
H    0.7657949269  -0.0088049766  -3.2350554534
H    3.0587438564   1.9307753475   2.3113927294
H    2.9131477290   3.1769164413   3.5606958506
H    2.4747931150   1.5001454614   3.9300312337
H    0.9229790252  -1.4421442612   2.1961206863
H    2.0521529376  -2.5117226876   3.0376526879
H    1.4481016093  -2.9653990762   1.4330153364
H    6.5655416651  -0.3106212920  -0.8338921876
H    6.0542476913   1.2516378284  -0.1542912726
H    6.9169681708   1.1964191677  -1.7051109256
*