! 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   -2.0154608647   0.8461002318  -1.3070748865
O   -2.6434459166   2.0728121297  -1.7367320316
O   -1.9049597341  -0.2638361386  -2.2254116140
O   -1.0303295784   2.7144667157   0.7206180034
O    5.5476071393   1.1047920612   1.1144981722
O    3.0801817789  -1.0526035050  -2.1720084033
N   -3.8332640465   0.9180232754   0.7757270760
N   -0.4627515332   1.1473201153  -0.8190310596
N   -4.2798052773   0.2142398527   1.7987568421
N   -1.7029904478  -3.1381246949   1.1683280745
N   -0.4771976002  -1.8125305349  -0.0842353199
N   -0.6038307074  -3.7076424027   0.7569045669
N    1.1312133385   2.0814297220   0.5878208727
N    0.1386864843  -2.9437499366   0.0135063894
N    3.3368502920   1.6014990575   0.8458251172
N    2.0844322265   0.4937160387  -0.8171665505
C   -2.8165342700   0.2825921030   0.1526189031
C   -2.5974584694  -0.9068067421   0.8305942890
C   -3.5537387782  -0.8833814883   1.8519167826
C   -1.6073218081  -1.9395902802   0.6247933570
C   -4.4599871887   2.1949851057   0.4889320404
C   -0.1815492662   2.0294066940   0.1908284553
C    2.2271360322   1.3522683062   0.1762543436
C   -0.2256826501  -5.0614327710   1.0973945634
C    4.4056390799   0.9078840205   0.4815678461
C    3.1653762952  -0.1909580159  -1.1768016530
C    4.3878945052  -0.0279015402  -0.5462299867
C    5.5935160429   2.0614436293   2.1690437965
C    1.8431829927  -1.1879162202  -2.8691847430
H   -3.7224768684  -1.6207455205   2.6209591323
H    0.2810027305   0.5012505375  -1.1195819483
H   -5.1555600940   2.3872179153   1.2987790347
H   -5.0077657026   2.1599962922  -0.4489351587
H   -3.7212451348   2.9888500888   0.4570502486
H   -1.0336103070  -5.5067763261   1.6667264706
H    0.6816418249  -5.0502209123   1.6957746673
H   -0.0595625097  -5.6336414856   0.1888657899
H    5.2667165672  -0.5843011173  -0.8377435946
H    6.6145513634   2.0385530051   2.5410284080
H    4.9112243918   1.8044384339   2.9794989062
H    5.3645034262   3.0661634862   1.8130379791
H    1.5324684714  -0.2469996546  -3.3249213889
H    1.0523848908  -1.5631062813  -2.2203844763
H    2.0291738187  -1.9148048931  -3.6556314645
H    1.3105241713   2.7274070442   1.3455060520
*