! 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   -1.5588142387   1.6013697181   0.8258785497
O   -2.3844982721  -2.0930719856   0.1801904790
O   -1.6224897494   1.7694457290   2.2594552397
O   -1.6106681609   2.7382995538  -0.0605732280
O   -0.3023502120   0.4275949533  -1.6058046530
O    6.1339944657  -0.1470144108   0.4355194996
O    3.0030472616   0.8114516325   3.7245633043
N   -2.7514495587   0.5589373078   0.4066831399
N   -0.1084081164   0.7966486481   0.6236599847
N    1.7201105272   0.1359919197  -0.6492390881
N    3.9218432592  -0.0167300344  -0.1078990519
N    2.3360809163   0.4805334915   1.5654065710
C   -1.9511670083  -2.9721614695  -1.9552684769
C   -2.3355499033  -4.4168385863  -1.6894716143
C   -0.9531138612  -3.9654644190  -1.4253421129
C   -2.4896370555  -1.9541982522  -1.0296475493
C   -3.1773218947  -0.7708387178  -1.6049023881
C   -3.2717273658   0.4412443966  -0.9003467401
C   -3.7671912125  -0.8582557398  -2.8651885151
C   -3.9321166784   1.5223687726  -1.4679543654
C   -4.4187907217   0.2225124594  -3.4320647401
C   -4.4901820746   1.4167129209  -2.7317792560
C    0.3837580737   0.4597329912  -0.6077771644
C    2.6941402348   0.2063554345   0.3226929711
C    4.8817758478   0.0501041341   0.8030369301
C    3.3087011002   0.5405126916   2.4697849203
C    4.6373401450   0.3281977938   2.1432844535
C    6.4186370117  -0.3905251689  -0.9393905777
C    1.6411083177   1.0518126396   4.0691704409
H   -1.8475885943  -2.6885035591  -2.9930597585
H   -2.9872803738  -4.6037695100  -0.8454984452
H   -2.5327419834  -5.0282347153  -2.5599703888
H   -0.1736477027  -4.2654590988  -2.1127711169
H   -0.6366200738  -3.8523748149  -0.3968321445
H   -3.7315019898  -1.7914247519  -3.4106147398
H   -4.0339700157   2.4449300870  -0.9153924220
H   -2.6795733244  -0.3333094775   0.8960716881
H   -4.8716562327   0.1299881037  -4.4097402322
H   -5.0013419330   2.2693683727  -3.1586010551
H    2.0552793221  -0.1143080159  -1.5701920625
H    5.4283318276   0.3824545923   2.8768655019
H    5.9421873142  -1.3038540241  -1.2956231322
H    7.4980361707  -0.5027395249  -0.9991629788
H    6.1106510417   0.4443459338  -1.5694128793
H    1.6371997744   1.2298282172   5.1413150043
H    1.0097607391   0.1892055073   3.8535780946
H    1.2480012328   1.9353684934   3.5649630689
H    0.5477437162   0.7936350105   1.4158535464
*