! 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    1.5390335885   0.9899616486   2.0049986461
O    1.8720811123   2.3842266556   2.1665116464
O    1.2787457809   0.1672930011   3.1648760959
O    4.1910510770   1.0010830350  -1.1983582743
O    0.8582717745   1.9454412832  -0.7240380669
O   -5.6154438990  -0.0421086118  -1.2866866036
O   -3.4192328949  -1.1713562248   2.6434629493
N    2.7425324490   0.3435724611   1.0981204202
N    2.7945903020   0.5793678688  -2.9139136595
N    0.1540657324   0.7990537048   1.1064215822
N   -1.2577091275   1.1527715615  -0.6966857037
N   -3.4318212331   0.5540913636  -0.9965033109
N   -2.3236162746  -0.0234095549   1.0019849982
C    2.5884365004  -0.8691456898   0.3965304856
C    2.8369012397  -0.9130289683  -0.9827711034
C    3.3074007097   0.3088100946  -1.7052974914
C    2.2045223945  -2.0256854117   1.0671739232
C    2.7583308801  -2.1362532745  -1.6429125348
C    2.0901480071  -3.2234671338   0.3810576644
C    2.3835242683  -3.2880912926  -0.9724743680
C    3.3398927463   1.7007543126  -3.6524234195
C    1.5200436721   0.0934741904  -3.4022775976
C   -0.0158017340   1.3464548117  -0.1352366861
C   -2.3821398627   0.5300885030  -0.1974816324
C   -4.5290341659  -0.0315660507  -0.5376689174
C   -3.4304031564  -0.6071269223   1.4508258317
C   -4.5983205763  -0.6443813229   0.7086680631
C   -5.5756959958   0.5777335224  -2.5690611015
C   -2.2188205621  -1.1426802875   3.4115943348
H    3.3031644934   1.0449906977   0.6182123786
H    2.0223743847  -2.0032916761   2.1320174402
H    2.9966106252  -2.1900741481  -2.6975776706
H    1.7947430000  -4.1151956613   0.9176896859
H    2.3259484318  -4.2286420360  -1.5032905768
H   -0.6529845529   0.3168753392   1.5281948616
H    3.1048888871   1.5739614761  -4.7078771290
H    4.4209110212   1.7503335354  -3.5519260812
H    2.9134013340   2.6490342856  -3.3160383655
H    0.8595981908   0.9397662679  -3.5988174654
H    1.6422419451  -0.4639415969  -4.3321097003
H    1.0250201957  -0.5481746791  -2.6813416298
H   -5.4987407391  -1.1177627237   1.0719543342
H   -6.5705700588   0.4486710960  -2.9871275497
H   -4.8467238850   0.1016585073  -3.2248906889
H   -5.3527034579   1.6422577057  -2.4970816748
H   -1.4048519381  -1.6661280839   2.9083561308
H   -2.4495499180  -1.6639475853   4.3367536111
H   -1.9158685378  -0.1226068699   3.6505487345
H   -1.3716939465   1.5650671512  -1.6131074899
*