! 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
Cl   1.6841375000  -1.5129432597   1.9625970527
Cl  -8.2073724148   0.0116023019  -0.2397169787
Cl   5.9353192009  -2.3564067087  -1.2169952701
S   -1.5530121723   1.3815433669   0.1957757873
N    2.3518157031   2.0891933773   0.8112314717
N    0.5949315757  -0.0087644199  -0.3490060784
N    3.2049153664   2.3446937721  -0.1837037451
N    4.2991357104   1.5815263987   1.6148882306
C    0.9400288920   2.2779781317   0.6567440012
C   -2.2096960669  -0.1710683594  -0.4903444143
C    0.1803271294   1.0828426686   0.1143946987
C   -3.7052201545  -0.1164753846  -0.4247915129
C   -4.4427364355   0.4109633674  -1.4799723752
C   -4.3817154859  -0.5857203166   0.6968780462
C    1.8949691663  -0.4597278316  -0.5093274284
C   -5.8271455228   0.4560221281  -1.4306847134
C   -5.7655252331  -0.5490275713   0.7628621351
C    3.0190735995   1.6407602327   1.8806900074
C    2.5043554964  -1.2518609968   0.4634489811
C    2.5691731526  -0.2814547242  -1.7166481975
C   -6.4770373978  -0.0279699037  -0.3063727878
C    3.7458426783  -1.8311486196   0.2617857197
C    3.8047932221  -0.8583767849  -1.9413138907
C    4.3866952227  -1.6290280090  -0.9473631880
C    4.3582627560   2.0214466392   0.3401077544
H    0.7764363293   3.1283088215  -0.0066818445
H    0.5196522513   2.5471630142   1.6267713895
H   -1.8121476208  -0.9997295017   0.0942940145
H   -1.8565554092  -0.2791186365  -1.5151482485
H   -3.9363515045   0.7853651196  -2.3611654385
H   -3.8267309469  -0.9965402841   1.5313786728
H   -6.3877861826   0.8598226405  -2.2625430005
H   -6.2782921847  -0.9272355794   1.6366033362
H    2.5363321903   1.3858474236   2.8106171376
H    2.1081305513   0.3156909937  -2.4917776556
H    4.1984789523  -2.4305302558   1.0393828556
H    4.3068895928  -0.7028974956  -2.8861554533
H    5.2797351356   2.1096248928  -0.2135815712
*