! 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   -0.9853152929   1.2786170830  -1.3896972242
O   -1.5654270473   1.2489221671  -2.7139894464
O   -0.5238184977   2.5339352629  -0.8281467510
O    0.2968321434   0.8142862282   1.7467799318
O   -0.6531089422  -1.5514219424  -2.1878946973
O   -6.3172968751  -2.3481315586   1.2765728380
O    5.6288929417  -2.9314481860  -0.0449026834
O    4.2134932060   1.4644832155   0.4174857889
N    0.3581952013   0.3023854383  -1.3482361186
N   -0.9752895462   2.6035249029   2.3030084549
N   -5.1284784890  -1.5196246919  -0.4989890358
N    1.4798739318  -1.7258328298  -1.4786952384
N    3.5523472274  -2.3256031038  -0.7706920548
N    2.8335221396  -0.0924428850  -0.5270600506
C   -2.1225164016   0.5330399614  -0.2529148585
C   -1.9626324704   0.7282083132   1.1163567721
C   -3.1746636211  -0.1980848680  -0.7690238456
C   -4.1018146405  -0.7872689546   0.0900475554
C   -2.8998117637   0.1436165359   1.9549814683
C   -0.7710611099   1.4115680908   1.7260742939
C   -3.9549467060  -0.6088776388   1.4649294002
C   -2.1141936618   3.4487345900   2.0157366974
C    0.1348505089   3.2657066035   2.9547136123
C    0.3234289814  -1.0186067646  -1.7073486435
C    2.6714399550  -1.3504130116  -0.8973100251
C   -6.1222483597  -2.2272001331   0.0854490547
C    4.7075806766  -1.9997941820  -0.2099312506
C    3.9982927963   0.2212293561   0.0317221448
C    5.0032769998  -0.7125542884   0.2233692260
C    5.3450366091  -4.2615078522  -0.4692097346
C    3.1735714289   2.4271815936   0.2559232845
H   -3.2843550591  -0.3174692615  -1.8388204446
H   -2.8109540970   0.2734306786   3.0259252442
H   -4.6518459809  -1.0436647122   2.1622194243
H   -5.1246257395  -1.5487327268  -1.5085144094
H   -2.5357314102   3.8402770465   2.9416674038
H   -2.8972737573   2.9068763579   1.4944782909
H   -1.8179222174   4.2937363915   1.3903942140
H    0.7877180833   2.5465680478   3.4416193121
H    0.7259160632   3.8521704547   2.2459573434
H   -0.2526968059   3.9428346419   3.7146182938
H    1.4273458673  -2.6997338115  -1.7470046536
H   -6.7610144611  -2.7018890328  -0.6711833669
H    5.9486493214  -0.4582698600   0.6799826914
H    6.2275248919  -4.8439337553  -0.2172606241
H    5.1761457473  -4.3150990680  -1.5449602043
H    4.4813983836  -4.6766818887   0.0504841299
H    3.5745520050   3.3598719231   0.6446240542
H    2.2878371965   2.1517643698   0.8278576889
H    2.9116859162   2.5671260834  -0.7936120788
H    1.1958273190   0.6422819965  -0.8553134161
*