! 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   -2.3877992900  -1.3019970829   0.9306144623
O   -1.3606735084   1.4097013329   0.7899041839
O   -2.0000941549  -1.0085390705   2.2946141998
O   -3.1833756961  -2.4786974635   0.6549780106
O    1.5592564911   3.4318201519   1.4376302061
O   -1.8407902041  -1.7724111606  -1.9335517503
O    4.8772067696  -0.9233243025  -2.2544174067
O    2.9979948248  -0.6478349444   1.8132717703
N   -0.9327143178  -1.4178565953   0.1160180344
N    0.3931444263  -1.5053942736  -1.7979868907
N    1.6953766452  -1.0685066168   0.0726023216
N    2.6309198997  -1.2259071539  -2.0803267518
N    4.0126647321  -0.7905418576  -0.2192976686
C   -3.1862348288   0.0878530607   0.1969756353
C   -2.5666107512   1.3454085041   0.2257241002
C   -4.4355652810  -0.0861471945  -0.3792852351
C   -3.2311018020   2.4252761287  -0.3481325571
C   -0.6391182095   2.6328566841   0.7839717323
C   -5.0939233386   0.9983976428  -0.9328002270
C   -4.4841577835   2.2438606557  -0.9143704782
C    0.6883591831   2.3330913688   1.4658613647
C   -0.8701862397  -1.5825697759  -1.2368630526
C    1.6098082298  -1.2578563609  -1.2310775084
C    1.2518213204   4.4479521349   2.3638102427
C    3.7982696001  -0.9874369152  -1.5163334131
C    2.9284182236  -0.8389047478   0.5206931338
C    4.7614822565  -1.1025376382  -3.6658886894
C    4.2719145357  -0.3873804931   2.4027834242
H   -4.8938629352  -1.0649251737  -0.3984738590
H   -2.7856843646   3.4104921782  -0.3584085024
H   -0.0704449649  -1.1938978280   0.6266512182
H   -1.2012044779   3.4052148138   1.3180381377
H   -0.4664583485   2.9743655884  -0.2417387576
H   -6.0695106427   0.8685101976  -1.3796044935
H   -4.9862384262   3.0968366123  -1.3516716714
H    0.5083582578   1.9884122277   2.4931331231
H    1.1832349272   1.5223254869   0.9284423748
H    0.4058434442  -1.6365104699  -2.8016222653
H    0.3554964154   5.0176768877   2.0961531714
H    1.1130838056   4.0514729333   3.3764067331
H    2.0930277613   5.1409929805   2.3837187528
H    5.7729733275  -1.0193659615  -4.0534550191
H    4.1378388034  -0.3304192071  -4.1156191182
H    4.3587456335  -2.0840346183  -3.9134413239
H    4.0821868370  -0.2727009270   3.4662615174
H    4.7116985417   0.5299295852   2.0126071101
H    4.9618649281  -1.2157406280   2.2456244459
*