! 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   -1.1307678953   2.1434582258  -0.3447523916
O   -1.3838131364  -1.0024420389  -2.4831214432
O   -1.8950274462   2.5016555355   0.8234641914
O   -0.4006816453   3.1366908577  -1.0975564169
O   -1.2621901905  -0.4775211371   1.0697902806
O    4.3464833079   2.0657243686  -0.1837152599
O    5.2625736944  -1.5932279780   2.5197950817
N   -2.1284178622   1.3746528514  -1.3953948491
N    0.0742004563   1.0612808916   0.0733844761
N    0.9713202541  -0.7102203706   1.2790118771
N    2.6518604877   0.7034383428   0.5167852784
N    3.1128612223  -1.1572543214   1.8912614217
C   -1.9438040114  -2.9142696162  -1.2375346946
C   -0.5314533611  -3.4480094762  -1.2500201958
C   -1.4885562652  -3.9259529488  -2.2689337389
C   -2.1486792847  -1.5218915152  -1.6851135609
C   -3.3062497836  -0.7657669338  -1.1397245518
C   -3.2586793802   0.6290424621  -0.9861731764
C   -4.4692100366  -1.4385605368  -0.7715756636
C   -4.3483240681   1.3071833981  -0.4593116262
C   -5.5567700006  -0.7594000688  -0.2484672803
C   -5.4883763100   0.6148625093  -0.0823111858
C   -0.1523256970  -0.0572309645   0.8253356291
C    2.3027519439  -0.3612485314   1.2186494719
C    3.9458390162   1.0086096459   0.4967343167
C    4.3995192139  -0.8423276523   1.8611294978
C    4.8951616159   0.2554584283   1.1668754705
C    3.3796001851   2.8530932632  -0.8740509341
C    4.7800978271  -2.7136982429   3.2554636003
H   -2.5850953574  -3.2792153551  -0.4481064710
H    0.2513894612  -2.7675268332  -1.5593786797
H   -0.2670329995  -4.1094224310  -0.4358397955
H   -1.8977490526  -4.9232236628  -2.1766067503
H   -1.3761877787  -3.5722328978  -3.2859572751
H   -4.5366345234  -2.5101638103  -0.9044091887
H   -4.3146150300   2.3831966389  -0.3622080245
H   -1.6244537357   0.9645949210  -2.1793438877
H   -6.4511618375  -1.3016591588   0.0268118749
H   -6.3306915801   1.1575238572   0.3256928668
H    0.7744767583  -1.5368185822   1.8277856040
H    5.9460932281   0.5048684834   1.1526275290
H    3.9406756408   3.6493129309  -1.3561897789
H    2.6573232113   3.2987708779  -0.1889105811
H    2.8599289608   2.2756100679  -1.6394722386
H    4.3035374325  -3.4486914578   2.6064847688
H    4.0783934187  -2.4147596534   4.0343964880
H    5.6569670341  -3.1603144073   3.7170838083
H    1.0502787263   1.3483871853  -0.0759963346
*