! 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    0.1932671834  -2.2185759533   0.2548115486
O   -0.5206023360  -2.6698232862  -0.9407949490
O   -0.9381449596  -1.3152206295   1.1474209362
O   -2.8106087107   0.7698748567   3.5960274901
O    2.3559599914  -0.8302535119   1.5586594203
O    0.4216099915   1.3914890298  -3.9894665448
O    4.1336374840   3.9613210615  -2.9112514873
N   -3.2269275922   0.6780515037   1.3726304652
N    1.0081688890  -0.8502219316  -0.2565282005
N   -1.5629892032  -3.3324506190   2.0042187336
N    2.7327445005   0.6968211614  -0.0631220974
N    1.5446260162   1.0238013642  -2.0352343849
N    3.4320349948   2.3257404730  -1.4835794526
C   -1.7663477695  -2.0391364040   1.9326607925
C   -2.7740096650  -1.3604904262   2.6173455423
C   -2.9366171087   0.1265252670   2.5614832317
C   -3.5565164867  -2.1201892802   3.4714447453
C   -3.3522249722  -3.4906799662   3.5632372243
C   -2.3461123008  -4.0526720732   2.8018750611
C   -3.5620172605  -0.0625262407   0.1771696616
C   -3.2800815255   2.1168217633   1.2272905161
C    2.0457739646  -0.3608724962   0.4831189465
C    2.5510840550   1.3704621925  -1.2509955656
C    1.4093799428   1.7022207951  -3.1699951244
C    3.2840799052   2.9947291868  -2.6175910721
C    2.2681524208   2.7271039175  -3.5287183541
C   -0.4739782992   0.3454009838  -3.6287110386
C    5.1925072786   4.2473473929  -2.0015212053
H   -4.3376734659  -1.6451893669   4.0510062080
H    0.7657791120  -0.3888255018  -1.1422783446
H   -2.1539571044  -5.1179642059   2.8297257992
H   -3.7792460196  -1.1051726947   0.3904115635
H   -4.4606726094   0.3658803828  -0.2689341027
H   -2.7636297671  -0.0161438127  -0.5659001964
H   -2.6985133435   2.4190652973   0.3547376069
H   -2.8686454730   2.6116799476   2.1010719095
H   -4.3078268967   2.4577917899   1.0852249716
H    3.5037461003   1.0283484111   0.5016694548
H    2.1582766984   3.2776493258  -4.4515675881
H   -1.0268533072   0.5843075896  -2.7185284614
H    0.0388840988  -0.6102915064  -3.5105086645
H   -1.1791057447   0.2635749181  -4.4515655429
H    4.8157682902   4.5616055501  -1.0280858961
H    5.7504888169   5.0652727033  -2.4498797155
H    5.8546835955   3.3913154579  -1.8705891225
H   -3.9630911028  -4.1060498494   4.2076738738
*