! 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   -2.0414399650   2.3398744048  -0.3817113398
O   -2.2115391601  -1.3026450042   0.2225081185
O   -3.1852673530   2.8300560339   0.3396268179
O   -1.2973311171   3.1700370168  -1.2979739619
O   -2.2121435482   1.1023032845   2.4156435589
O    3.7199309674  -2.1037941354   2.5203673484
O    2.9235762494   0.6424887784  -1.1366820540
N   -2.5431272458   0.9984941798  -1.2100582617
N   -0.8790730274   1.8231574492   0.7006844749
N   -0.0635032657   0.4260559098   2.3647520851
N    1.8476554379  -0.8021832787   2.4671314364
N    1.4504317630   0.5929927892   0.6084591122
C   -0.2206311762  -2.5385217521   0.0627616920
C   -0.7769130166  -3.9382556384   0.2775585099
C   -0.3820233386  -3.1145906484   1.4404373617
C   -1.1885942213  -1.5224754799  -0.4050526282
C   -0.9199008717  -0.8197810136  -1.6905023070
C   -1.6062885809   0.3533729781  -2.0592041719
C   -0.0082525205  -1.3632914261  -2.5983228795
C   -1.3727835083   0.9334774436  -3.2995146274
C    0.2292343572  -0.7736289596  -3.8274295958
C   -0.4584509551   0.3775483002  -4.1790653628
C   -1.1433987304   1.1175244864   1.8528697250
C    1.1334846690   0.0712635196   1.7822266284
C    2.9664868515  -1.2193389717   1.8940654854
C    2.5745070203   0.1637349431   0.0421285133
C    3.3921749094  -0.7769756576   0.6451627150
C    3.3034580503  -2.5851662532   3.7953089308
C    2.1176150608   1.6491963252  -1.7428781624
H    0.7870701358  -2.4878215070  -0.3263974558
H   -1.8315594352  -4.0818795003   0.0798143956
H   -0.1416359160  -4.7591301505  -0.0275234714
H    0.5339773376  -3.3688015131   1.9559227242
H   -1.1581485979  -2.6999747373   2.0698613592
H    0.5142811220  -2.2784745972  -2.3574735813
H   -1.9267058271   1.8171824129  -3.5838556570
H   -3.0641675370   0.3622101419  -0.6083135681
H    0.9386329521  -1.2203657421  -4.5105220989
H   -0.2934108452   0.8418006295  -5.1423580101
H   -0.2520508974  -0.0279365352   3.2491665637
H    4.3026483637  -1.1310635157   0.1844673569
H    4.0605116569  -3.3039290888   4.0978103704
H    2.3363537137  -3.0856986991   3.7432829822
H    3.2525983736  -1.7844850745   4.5332453196
H    2.1050827569   2.5640086459  -1.1486742700
H    1.0975082842   1.3077924836  -1.9134576771
H    2.5801231139   1.8585924927  -2.7036358991
H    0.0661270304   1.6973001038   0.3099913571
*