! 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   -2.0334697164  -0.7248780508  -1.8122409096
O   -1.0315598269   1.6765137283  -0.5190647270
O   -2.8398438101  -1.9051384828  -2.0405936038
O   -1.4896111154  -0.0034459805  -2.9470135964
O    0.5719848096   1.1668539626   1.8381923040
O   -1.7521131207  -2.1051624422   0.8217133335
O    4.8457139579  -1.0983586568   2.0004705821
O    3.3209085009   0.4228454750  -1.8774786791
N   -0.6817794030  -1.1448514987  -0.9386645138
N    0.4898408254  -1.8530432697   0.9325167764
N    1.8686879073  -0.7140660377  -0.5503962257
N    2.6652284088  -1.5164837811   1.5073238742
N    4.1023688853  -0.3256123379   0.0624938975
C   -2.9465974013   0.3749649455  -0.7826138670
C   -2.3367623705   1.5312270085  -0.2760191305
C   -4.2930533799   0.1156346601  -0.5706385208
C   -3.1240609584   2.4329392405   0.4354739842
C   -0.2699417087   2.6589910909   0.1732474379
C   -5.0618430259   1.0170475086   0.1437184953
C   -4.4710532923   2.1724615754   0.6330845063
C   -0.1035230737   2.3808320861   1.6475755306
C   -0.7326058050  -1.7205399310   0.2965097458
C    1.7115110597  -1.3407652166   0.6061539736
C    0.6534175912   0.8240011479   3.1986476349
C    3.8317715809  -0.9869107368   1.1774983181
C    3.0811556600  -0.2245323219  -0.7638859570
C    4.6613715490  -1.7808342470   3.2391424370
C    2.2693017723   0.5737553714  -2.8315198890
H   -4.7410407942  -0.7868267766  -0.9622084312
H   -2.7046393839   3.3466901142   0.8328307759
H    0.2183384737  -0.7459794501  -1.2372651755
H   -0.6952858687   3.6569215697   0.0348324244
H    0.7021827574   2.6534219341  -0.3196458469
H   -6.1108273288   0.8195757380   0.3120968390
H   -5.0639964839   2.8898122827   1.1850665077
H    0.4610299425   3.2260370695   2.0672057816
H   -1.0719920666   2.3715164594   2.1653415884
H    0.4401180331  -2.3070023085   1.8358340640
H    1.2402215477  -0.0888356808   3.2888739753
H    1.1497657822   1.6015028306   3.7915976887
H   -0.3349086261   0.6444802043   3.6377282645
H    3.9224963462  -1.2813154810   3.8650106984
H    5.6281446225  -1.7523082266   3.7339012075
H    4.3642944842  -2.8177924206   3.0871462370
H    1.4360594580   1.1473584554  -2.4246544538
H    1.9140653383  -0.3910408410  -3.1932409969
H    2.7036722542   1.1249619608  -3.6607943570
*