! 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   -1.3942658402  -0.0581379569  -1.7359776979
O   -1.2284662075  -1.4959142154  -1.8329742803
O   -1.8648660033   0.6885989187  -2.8816132454
O   -2.0372274032  -2.7564465926   1.2595120464
O   -0.4867954076   2.6998630836  -1.1688982067
O   -0.2673254873  -1.4138293661   1.0107615954
N    0.0994604848   0.5045416720  -1.2863232809
N    1.5755827220   2.0984261507  -0.4783474370
N    3.6191746210   1.8558208636   0.4984247364
N    2.4717568513  -0.0417285571  -0.3121052887
C   -2.4644860591   0.2923838186  -0.3640291367
C   -2.4639328868  -0.5241399336   0.7689806894
C   -3.3678614727   1.3345576315  -0.4954505159
C   -3.3930068997  -0.2717044547   1.7690724838
C   -4.2750272368   1.5851813200   0.5234244335
C   -4.2870308453   0.7835228779   1.6516004799
C    0.3323180156   1.8229354941  -0.9948411988
C   -1.4552194577  -1.6028832194   1.0013985988
C    2.5944248877   1.2519207145  -0.0879042898
C    4.6118214726   1.0788051183   0.9107041978
C    3.4576319090  -0.8386621492   0.1079327236
C    4.5658467846  -0.3038116739   0.7357288482
C    5.7806274486   1.7304340328   1.5688112486
C    3.2890258314  -2.2972271456  -0.1405315845
C   -1.1852692413  -3.8600597728   1.5796471356
H   -3.3797368607   1.9457459978  -1.3859751314
H   -3.4146559736  -0.8915325652   2.6555075849
H   -4.9756925995   2.4026565136   0.4241057480
H   -4.9960232202   0.9724759945   2.4462306945
H    1.7336193469   3.0765394829  -0.2751743154
H    5.3725909850  -0.9348632576   1.0813966618
H    5.9761161445   1.2827591831   2.5439876282
H    6.6818601023   1.5917970470   0.9687986351
H    5.6143122359   2.7972291724   1.7000167262
H    3.2908540275  -2.5004500124  -1.2132591296
H    4.0828587759  -2.8816579726   0.3197588097
H    2.3282477522  -2.6378345723   0.2485968500
H   -0.5811054598  -3.6536955454   2.4628369703
H   -0.5334321063  -4.1099264344   0.7426231398
H   -1.8474525204  -4.6965724626   1.7828832890
H    0.8242693237  -0.1778894660  -1.0034285104
*