! 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    1.7865934876   0.8029897079   1.8296303209
O    1.8923594235   2.1819080863   1.4152872263
O    2.0500294402   0.3990525541   3.1873300617
O    0.1036115508  -1.2606632548  -1.3418778393
O    0.3819131788  -1.7725251627   2.0426176689
O   -5.6519339161  -0.3911438653  -0.7230938376
O   -2.6473044487   3.1348934206  -0.4190055710
N    2.7787785146  -0.0926873589   0.8781550279
N    1.7248251846  -2.7611178862  -0.8383300845
N    0.2198087283   0.4057560758   1.4362166469
N   -1.5933325787  -1.0302691964   1.2395499725
N   -3.6202613795  -0.7131812503   0.2634115970
N   -2.0943497626   1.0787604927   0.4042408376
C    2.9560859267   0.2255089951  -0.4940718241
C    2.3110873741  -0.4916142364  -1.5006233739
C    1.2859148579  -1.5477587945  -1.2069073918
C    3.8190703028   1.2644003201  -0.8241188035
C    2.5363477583  -0.1513058266  -2.8303856903
C    4.0350353068   1.5967296668  -2.1507459211
C    3.3958959186   0.8850160765  -3.1562367894
C    0.7894453599  -3.8160567275  -0.5125466183
C    3.1171190421  -3.1337043173  -0.7249644382
C   -0.2790888868  -0.8560311369   1.5998946782
C   -2.4648556203  -0.1745309426   0.6070239609
C   -4.4820240655   0.0893374900  -0.3432823143
C   -2.9707646280   1.8737060749  -0.1994594785
C   -4.2166245356   1.4281423087  -0.6079073155
C   -5.9355787405  -1.7682251812  -0.4943118993
C   -1.3697441758   3.6033826625   0.0041221069
H    2.8555250073  -1.0617349447   1.1700322002
H    4.3301452158   1.8006066147  -0.0362002835
H    2.0364097205  -0.7037834301  -3.6159638760
H    4.7096572775   2.4052094209  -2.3985273202
H    3.5663807430   1.1354742977  -4.1948190148
H   -0.3869653381   1.1087293801   0.9941558025
H    0.9411235314  -4.6688040007  -1.1773414732
H   -0.2336050567  -3.4713340192  -0.6209586987
H    0.9379778746  -4.1524724962   0.5143185452
H    3.7792213749  -2.3557679693  -1.0942451376
H    3.3813804318  -3.3547041348   0.3117653259
H    3.3096484150  -4.0316298639  -1.3146316212
H   -4.9289125351   2.0737003885  -1.1005487508
H   -5.9372324937  -2.0103353306   0.5685984613
H   -5.2265084892  -2.4172572750  -1.0086885492
H   -6.9303608354  -1.9337535314  -0.8998884966
H   -1.3400909849   4.6569376358  -0.2611206801
H   -0.5589115498   3.0894833820  -0.5142157082
H   -1.2407859186   3.5091573851   1.0830348190
H   -1.9296607101  -1.9779292835   1.3431442177
*