! 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   -2.2651684402  -1.4847463414   0.3996320219
O   -1.7148770740   1.2583072900   1.2168668847
O   -1.9530264448  -1.6020107040   1.8097295571
O   -2.8561775347  -2.6129053724  -0.2899372543
O    1.0227179959   2.1054119953   1.3585801356
O   -1.6146237772  -0.8117511342  -2.3978791960
O    5.0938137742   0.1385337864  -2.1145960040
O    3.1018675159  -1.3704215421   1.6149809155
N   -0.7970636558  -1.1193381944  -0.3051388192
N    0.5995807209  -0.5342544671  -2.0729166074
N    1.8426323715  -0.9449558160  -0.1577994436
N    2.8443070953  -0.1897575860  -2.1488033042
N    4.1702216439  -0.6148533146  -0.2464390166
C   -3.2738844884  -0.0728305245   0.1028983164
C   -2.8936113772   1.1818294758   0.6009381065
C   -4.4688176932  -0.2456609642  -0.5801640498
C   -3.7560544191   2.2581962433   0.4024317317
C   -1.2914842343   2.5080054440   1.7463199273
C   -5.3169383204   0.8312438709  -0.7684743801
C   -4.9531036277   2.0738375468  -0.2722699588
C    0.0700502204   2.3401281502   2.3603740614
C   -0.6776416019  -0.8341759833  -1.6322445246
C    1.7973414440  -0.5629040628  -1.4201617401
C    2.3287128529   2.0614769141   1.8697064665
C    3.9941931690  -0.2286354574  -1.5062235134
C    3.0631625001  -0.9639737819   0.3712895016
C    5.0152511221   0.6010236578  -3.4630421605
C    4.3635659040  -1.4225530216   2.2802398605
H   -4.7390519997  -1.2183707924  -0.9659172798
H   -3.5088895744   3.2445718609   0.7683920483
H    0.0371932323  -1.0805357485   0.2918757098
H   -1.9856038462   2.8475180728   2.5212361633
H   -1.2579362299   3.2682332360   0.9593787856
H   -6.2499166190   0.6996460131  -1.2980357206
H   -5.6083458812   2.9234570845  -0.4122719890
H    0.2898583808   3.2675590585   2.9091520551
H    0.0548537064   1.5288197861   3.1017397869
H    0.6476302206  -0.2693716077  -3.0485204124
H    2.6040133552   2.9932165313   2.3807426976
H    2.4698561418   1.2398712148   2.5817114148
H    3.0164523626   1.9279044129   1.0344387111
H    4.6381162006  -0.1730078539  -4.1304242952
H    6.0338597337   0.8539559929  -3.7436502830
H    4.3871984352   1.4876435265  -3.5441266225
H    5.0415540023  -2.1225156861   1.7932632111
H    4.1476782958  -1.7696583070   3.2865499430
H    4.8336437757  -0.4407457546   2.3281258457
*