! 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   -0.5468136756   1.9558356066   1.3539578375
S    4.9762603198  -0.2920037040  -0.6124335083
O   -1.7557662162   2.6615843024   0.9747094591
O    0.1375741677   2.3008729832   2.5790801898
O   -1.7131020254   2.9375571500  -2.3849743217
O    5.8619708122  -1.1717927920   0.1324851705
O    5.2955288634   0.0786184216  -1.9833080287
O   -1.8563034237   0.8971252880  -1.4798120214
O    1.0533576704  -0.4709643340   1.8872179653
O   -3.2789610676  -5.3996903132   0.1821454395
O   -5.0130997241  -1.0984168060   0.3530548211
N    4.8866833300   1.1060321234   0.2421526270
N   -1.0039865625   0.3596539391   1.4014470341
N   -0.5992603698  -1.9251899978   1.3956581225
N   -1.9379273426  -3.6597407348   0.7982157951
N   -2.8176111763  -1.4724676391   0.8657390275
C    0.6169661468   2.0580560606   0.0158074085
C    2.9046993092   2.2947089313  -0.6824282993
C    4.3718395645   2.3334087602  -0.3417089030
C    1.9594092431   2.1597854158   0.3298805919
C    0.1767279033   2.1163958757  -1.3080308330
C    2.4727679606   2.3568041206  -1.9981760580
C    1.1214182235   2.2842730624  -2.3082173269
C   -1.2484210896   1.9106698446  -1.7066270516
C    3.3705792772  -1.0561473625  -0.6086501153
C   -0.1069471894  -0.6570186284   1.5891364210
C   -1.8471021023  -2.3589396694   1.0014217527
C   -3.0501220297   2.8440752526  -2.8852367899
C   -3.1243860434  -4.1095636492   0.4158709221
C   -4.0052102821  -1.9383044684   0.4912837057
C   -4.2283183531  -3.2826465417   0.2432975083
C   -2.1550752051  -6.2635248225   0.3246455592
C   -4.8025472390   0.2883306285   0.6073262794
H    4.5661052434   3.1179663279   0.3895998715
H    4.9580496170   2.5831867786  -1.2246100096
H    2.2783292812   2.1358406428   1.3632743080
H    3.1931458222   2.4638445430  -2.7992129847
H    0.8109459519   2.3338157893  -3.3435140564
H    4.7532015462   0.9812280724   1.2384531287
H   -1.9486095910   0.1089505793   1.0763434861
H    3.4593869147  -2.0089538405  -1.1304163308
H    2.6473237757  -0.4298607239  -1.1249087639
H    3.0521183159  -1.2306233792   0.4161301363
H   -3.2266855601   3.7650301972  -3.4324869237
H   -3.7697750067   2.7665053262  -2.0703269842
H   -3.1666660377   1.9943198168  -3.5572058624
H   -5.1921863602  -3.6608193419  -0.0646737295
H   -2.5144932795  -7.2565402882   0.0675688012
H   -1.7780215911  -6.2724334135   1.3473464917
H   -1.3466968797  -5.9891612416  -0.3533784000
H   -4.1068118998   0.7234493784  -0.1097610410
H   -5.7741568753   0.7595586695   0.4857785819
H   -4.4491659832   0.4668164508   1.6231372734
H    0.0851406547  -2.6600153397   1.5178479183
*