! 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   -0.9939173173   1.3056617062  -1.4273205853
O   -1.6076659907   1.2895639479  -2.7364761419
O   -0.5252916446   2.5556466722  -0.8598050126
O    0.3956722870   0.7423883393   1.6372468602
O   -0.6707799710  -1.5215309948  -2.2476426233
O   -6.2612852847  -2.3555518755   1.3197122731
O    5.5176937809  -2.9490640967   0.1239453359
O    4.2110681086   1.5006842370   0.3161766106
N    0.3553860201   0.3364375241  -1.4333306568
N   -0.8465309012   2.5069970817   2.3249075794
N   -5.1225524905  -1.4926963682  -0.4722693287
N    1.4493218662  -1.7095958541  -1.5022177870
N    3.4823526726  -2.3275236473  -0.6987941338
N    2.8189367949  -0.0671909693  -0.5908805703
C   -2.0965781744   0.5356618765  -0.2718295797
C   -1.8884762689   0.6905754396   1.0963996614
C   -3.1704339333  -0.1746891632  -0.7717120753
C   -4.0721328131  -0.7824885009   0.1016490357
C   -2.8007489673   0.0878271911   1.9495118921
C   -0.6699888231   1.3426062547   1.6870722484
C   -3.8773010610  -0.6440424206   1.4750917940
C   -2.0016956545   3.3590407556   2.1457553121
C    0.2781870741   3.1304985620   2.9886766627
C    0.3066093312  -0.9918541635  -1.7648894298
C    2.6329691905  -1.3375238699  -0.9022627223
C   -6.1037619701  -2.2061514486   0.1262096985
C    4.6282952856  -2.0033418772  -0.1182057373
C    3.9736547057   0.2446789891  -0.0115558138
C    4.9464762194  -0.7036153382   0.2584260578
C    5.2065794474  -4.2925620324  -0.2335555122
C    3.2090971302   2.4822857762   0.0605746858
H   -3.3168585131  -0.2632245038  -1.8401403483
H   -2.6741727895   0.1854149582   3.0201510847
H   -4.5522648521  -1.0952752317   2.1834609641
H   -5.1517492960  -1.4951676146  -1.4817637749
H   -2.7790402364   2.8703166607   1.5663194479
H   -1.7194575901   4.2741487025   1.6204625873
H   -2.4236134492   3.6361972221   3.1126893459
H    0.8071626856   3.8158081977   2.3211058699
H   -0.0845488693   3.7026305782   3.8421764626
H    0.9799538733   2.3847990973   3.3511026377
H    1.3850569398  -2.6903623118  -1.7415917350
H   -6.7711440903  -2.6560037595  -0.6208873390
H    5.8844535615  -0.4510120845   0.7310625948
H    4.3215516409  -4.6556713127   0.2894538781
H    6.0675285819  -4.8830722548   0.0691319077
H    5.0575688779  -4.4011026838  -1.3080505893
H    2.9808013803   2.5614750343  -1.0030849654
H    3.6291907981   3.4254635041   0.4008604263
H    2.2982822104   2.2748019652   0.6222707330
H    1.1961396672   0.6714604706  -0.9418894952
*