! 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   -1.7003638735  -1.7545157835  -0.0039385909
S   -3.6031849880   2.0611726951   0.3583425586
O   -1.4217981804  -2.1870285699   1.3469747454
O   -2.3410978244  -2.6658692130  -0.9253233177
O   -1.2440394724   2.5320268829   1.8031227658
O   -1.0283390735  -0.5336281724  -2.6022643923
O   -0.2795618602   0.5163687743   1.6725354831
O    3.5565945876  -1.1281903232   1.6729146063
N   -0.2271925216  -1.2894066704  -0.6169249323
N    1.1378172431  -0.1382595201  -2.1065227569
N    3.2732963932   0.6148256546  -1.8646255885
N    2.2953402890  -0.6803904686  -0.1658663521
N    4.4884569484   0.1217770642   0.0872109682
C   -2.6669604593  -0.2728245023  -0.0091526523
C   -2.3660456207   0.9085490428   0.6267588631
C   -3.8950906009  -0.2387629732  -0.7064225485
C   -4.5082214940   0.9711714201  -0.5810813747
C   -0.1106302937  -0.6579687979  -1.8246631775
C   -1.1829672874   1.2699585547   1.4196732008
C    2.2714826559  -0.0730296248  -1.3435798933
C    4.3624147718   0.6870407417  -1.1046815137
C    3.4290814691  -0.5539974261   0.5035268519
C    5.5266983445   1.4354553886  -1.6474712959
C   -0.1487338132   3.0395482817   2.5689997648
C    2.4702814700  -1.8961829558   2.1950391223
H   -4.3040878486  -1.0617211145  -1.2713155899
H    0.5790645656  -1.2713598189   0.0201178400
H   -5.4538080865   1.2695039390  -1.0079474572
H    5.2021488935   2.2821618377  -2.2490699972
H    6.1807876604   1.7787543870  -0.8495994949
H    6.1088273988   0.7777159082  -2.2972458612
H    0.7902449872   2.9532353229   2.0225979984
H   -0.3696806532   4.0883880626   2.7432351894
H   -0.0636486591   2.5237197931   3.5252128104
H    1.6078787802  -1.2667838299   2.4111696141
H    2.8379634661  -2.3270509950   3.1219007156
H    2.1853181375  -2.7010990517   1.5175293963
H    1.1984201841   0.3352348751  -2.9993697590
*