! 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
I    4.8914084440   0.8106772715  -0.5889163631
S   -0.0860117620  -0.7013986310   1.7783908423
O   -0.7383011453  -1.9855959346   1.9456513248
O    0.6515872189  -0.1124860434   2.8716669132
O   -0.5313447157  -3.5804353949  -0.9716549944
O   -1.7171038876  -1.6834233241  -0.9218854838
O   -0.0102815227   2.1466115523   0.9773555102
O   -5.4996254320  -0.9154671996   0.5844552840
N   -1.3144475393   0.3195617759   1.3206292368
N   -2.1831845707   2.2588821478   0.3783436272
N   -4.2439143328   2.6740216758  -0.4972279905
N   -3.8056935044   0.6010116242   0.5175589364
N   -5.9237187062   1.0315402295  -0.4017909100
C    0.9849871272  -0.7925833739   0.3631044376
C    0.6499887203  -1.5949719188  -0.7261448214
C    2.1913586285  -0.1136130855   0.4210258261
C    1.5573473640  -1.7024541141  -1.7695390719
C    3.0716823805  -0.2229374896  -0.6455321767
C    2.7600153462  -1.0124016050  -1.7405695572
C   -0.6727752644  -2.2780678660  -0.8620698196
C   -1.0887098881   1.6036033647   0.9065249379
C   -3.4543089318   1.8190781300   0.1288299861
C   -5.4730886611   2.2289399494  -0.7451248692
C   -5.0511452048   0.2625115648   0.2307652444
C   -1.7200927540  -4.3574154987  -1.1493920245
C   -6.4060335379   3.1549837213  -1.4394198981
C   -4.6286526364  -1.8136985606   1.2733276013
H    2.4424011180   0.4813674791   1.2870233063
H   -2.2421409430  -0.0878691913   1.1430360943
H    1.3269099801  -2.3173460281  -2.6293127576
H    3.4407934791  -1.1047817517  -2.5753509847
H   -1.9909183748   3.2038135258   0.0692972128
H   -1.3881924628  -5.3854287898  -1.2591664025
H   -2.2666806834  -4.0544048995  -2.0417256847
H   -7.2545918162   2.6196586201  -1.8576723281
H   -6.7861522761   3.8905998683  -0.7269794373
H   -5.8936176169   3.7051913244  -2.2269024431
H   -5.2298867353  -2.6907319950   1.4958646982
H   -3.7881239454  -2.1072255284   0.6454468117
H   -4.2652745835  -1.3852835745   2.2075065276
H   -2.3701308989  -4.2805130997  -0.2778017556
*