! 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   -2.2160383620  -1.5398745228  -0.2681031079
O   -1.0222161945   0.9335614979   0.6970784685
O   -1.9342239568  -1.9231460775   1.1013257152
O   -3.0133466900  -2.4128935069  -1.1037323141
O   -0.0562603431   1.0429282554   3.3970328826
O   -1.3691603949  -0.6749916125  -3.0010284534
O    2.9175690077  -1.1514220968   1.5663509787
O    5.1642298435   0.5019218769  -1.9555394712
N   -0.7022133573  -1.3703667738  -0.9420261465
N    0.8199704031  -0.5089980124  -2.4698928481
N    3.0266357964  -0.0108303453  -2.2235108967
N    1.8166642060  -0.8731355810  -0.4022435369
N    4.0834119329  -0.3255774208  -0.1348844002
C   -2.9360158236   0.0690602702  -0.3094797405
C   -2.2637499965   1.1596941846   0.2638621809
C   -4.2091096895   0.2058520635  -0.8442386021
C   -2.9169675074   2.3891394150   0.3018014796
C   -0.2305547906   1.9857115595   1.2343232474
C   -4.8453395967   1.4339183121  -0.8016527967
C   -4.1941619588   2.5130303004  -0.2237351889
C   -0.4674626804   2.1926871686   2.7087277664
C   -0.4935958287  -0.8450609361  -2.1846806605
C    1.9238024322  -0.4677871043  -1.6647253609
C   -0.2883620330   1.1182354257   4.7796202262
C    2.9249136203  -0.7792758658   0.3129791163
C    4.0711356836   0.0371949089  -1.4043861466
C    1.7177436511  -1.6962851125   2.1246470555
C    6.3438446839   0.6163688914  -1.1595638989
H   -4.7055039119  -0.6435823248  -1.2920363650
H   -2.4492616349   3.2600204413   0.7388477891
H    0.0938923329  -1.3633286766  -0.2915419573
H   -0.3823460033   2.9201793443   0.6894709592
H    0.8032833457   1.6838998205   1.0631255601
H   -5.8382243209   1.5436745147  -1.2141668079
H   -4.6826101960   3.4775596065  -0.1795129815
H    0.1088099938   3.0765584630   3.0186779910
H   -1.5243372440   2.4203941517   2.9094604388
H    0.9643506769  -0.1666538318  -3.4116511023
H   -1.3550462001   1.2161599356   5.0161226954
H    0.0770134121   0.1956162709   5.2305937080
H    0.2395069139   1.9596475320   5.2452294481
H    1.9525260059  -1.9063140434   3.1642723200
H    1.4400843691  -2.6255798611   1.6276685313
H    0.8927042366  -0.9870104652   2.0851157338
H    6.1951339581   1.2954775578  -0.3206446627
H    7.1031906831   1.0227980320  -1.8217575824
H    6.6706122801  -0.3535466066  -0.7862145625
*