! 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   -2.5127560827   1.7035752174   0.3874684908
O   -3.1634071367  -1.3313745332  -1.7436465927
N   -2.1587608294   0.4176312538  -0.6560379745
C    2.3241063453  -1.2762201615   0.8200604827
C    1.4697984817  -0.7372046770  -0.3209270373
C    3.7176988716  -1.7311005959   0.3957641537
C    0.0472888044  -0.4156835710   0.1170983488
C    4.6035322046  -0.6457245317  -0.2132502976
C   -0.7843047814   0.1381191170  -1.0301749646
C    4.8625484945   0.5623193330   0.6838103239
C    5.5609773396   0.2198940826   1.9917152973
C   -3.2391992254  -0.3511510157  -1.0129349685
C   -4.4298723150   0.2075751563  -0.3888293235
C   -4.1727199703   1.2815002109   0.3732853019
H    1.8081859809  -2.1268642088   1.2769280461
H    2.3967235191  -0.5193896042   1.6082612420
H    1.4431895802  -1.4720450870  -1.1332710737
H    1.9276315709   0.1638815400  -0.7412484401
H    3.6170077406  -2.5447246892  -0.3300029090
H    4.2216596361  -2.1732171283   1.2604381994
H    0.0757944599   0.3077186720   0.9386254303
H   -0.4359491969  -1.3153889720   0.5088938527
H    4.1692506378  -0.3013966279  -1.1567441402
H    5.5648122570  -1.0961357619  -0.4821558171
H   -0.8293425400  -0.5788534083  -1.8500210633
H   -0.3337761989   1.0489148698  -1.4321383021
H    5.4751704530   1.2789293132   0.1294284790
H    3.9240212115   1.0833807586   0.8971641786
H    5.8052004337   1.1207613995   2.5572337785
H    4.9439042698  -0.4066030262   2.6382137875
H    6.4957594699  -0.3167518144   1.8128974913
H   -5.4098396312  -0.2209620927  -0.5343548623
H   -4.8743152419   1.8741280718   0.9423396221
*