! 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    1.8112262244   0.7684914620   1.8610981518
O    1.9268143958   2.1481041608   1.4501656706
O    2.0998747450   0.3523510198   3.2102308524
O    0.0176693720  -1.1681016801  -1.3289723266
O    0.3652768708  -1.7848147177   2.1093149749
O   -5.5907149689  -0.3764504653  -0.7955608033
O   -2.5496935521   3.1181382932  -0.4847611520
N    2.7655870397  -0.1340268263   0.8799031327
N    1.5873356146  -2.7295433498  -0.8488172947
N    0.2277749950   0.3977798988   1.5066846859
N   -1.5982096085  -1.0197952143   1.2989182220
N   -3.5938018323  -0.7001409327   0.2595431971
N   -2.0513131554   1.0768139055   0.4068250118
C    2.9346988563   0.2009799516  -0.4899727997
C    2.2495335578  -0.4760482598  -1.4976243901
C    1.1899346786  -1.4985153401  -1.2055219576
C    3.8288244590   1.2143293023  -0.8155826948
C    2.4675221691  -0.1217590577  -2.8250022814
C    4.0380413858   1.5601614076  -2.1399145803
C    3.3597829618   0.8877519168  -3.1469683402
C    0.6168845765  -3.7549505932  -0.5312701717
C    2.9654844529  -3.1564814900  -0.7577679617
C   -0.2837373145  -0.8600281766   1.6660110349
C   -2.4425166079  -0.1673701144   0.6256346931
C   -4.4265151417   0.0983848478  -0.3914597010
C   -2.8975091210   1.8672519646  -0.2437677579
C   -4.1356807792   1.4269603425  -0.6802727557
C   -5.9012023142  -1.7433213918  -0.5408567490
C   -1.2728629557   3.5754605179  -0.0474804206
H    2.8473007820  -1.1037844053   1.1641041570
H    4.3691424471   1.7203457998  -0.0272084181
H    1.9367021324  -0.6422570985  -3.6120682743
H    4.7373777679   2.3481701026  -2.3852355509
H    3.5243085554   1.1492215705  -4.1838256153
H   -0.3649177831   1.0998755589   1.0434475717
H   -0.3930679378  -3.3678857704  -0.6065078815
H    0.7745997105  -4.1248791019   0.4816623489
H    0.7185144909  -4.5941319220  -1.2214700235
H    3.1176011845  -4.0501853290  -1.3653875125
H    3.6523864007  -2.3974243706  -1.1206519377
H    3.2316220884  -3.4077461841   0.2716043290
H   -4.8236354367   2.0685066856  -1.2111938552
H   -5.9353464326  -1.9589095107   0.5271410030
H   -5.1884080509  -2.4151696402  -1.0194085946
H   -6.8868333763  -1.9042491968  -0.9698220368
H   -1.1659472847   3.5049143733   1.0356092930
H   -1.2203593854   4.6217896804  -0.3365877241
H   -0.4613516871   3.0360367874  -0.5380547064
H   -1.9476035373  -1.9620095495   1.4125838855
*