! 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    0.0806938330  -2.7777133217  -0.0167596913
O   -0.4856552225  -3.2908587782  -1.2622903941
O   -1.2528052949  -1.9066138394   0.5685228877
O   -3.0250249880   1.2786143656   0.6784386398
O    2.7891732428  -2.0059992112   0.8323672826
O   -0.4107833769   1.8961814209  -2.9172206616
O    3.5951810524   4.0788666932  -2.0697893429
N   -4.0872104343  -0.7186093417   0.7701159517
N    0.9843817696  -1.4266828669  -0.4227620817
N   -0.1026887852  -1.6043021025   2.5202234430
N    2.8227109828  -0.0249474174  -0.2503763347
N    1.1706535707   0.9206811303  -1.5884041106
N    3.2093061286   2.0231493270  -1.1571442896
C   -1.1225195668  -1.2823008008   1.7623062515
C   -2.0813319101  -0.3261975414   2.0943238236
C   -3.1170281562   0.1376626703   1.1166177667
C   -1.9228723983   0.3103638886   3.3141264003
C   -0.8660993703  -0.0407437509   4.1436245987
C    0.0235860784  -0.9985858415   3.6970671353
C   -4.2903145428  -2.0195588185   1.3669299793
C   -5.0444326534  -0.3637213482  -0.2556135546
C    2.2271144734  -1.2154993736   0.1066191807
C    2.3685469970   1.0125737558  -1.0351823516
C    0.7779754891   1.9403672591  -2.3451780048
C    2.8046435135   3.0333546410  -1.9131855231
C    1.5724749649   3.0538379823  -2.5570644303
C   -1.2715272518   0.7948805912  -2.6435829622
C    4.8504253390   4.1009493155  -1.3967166727
H   -2.6257696435   1.0752461339   3.6187190586
H    0.6046281837  -0.7020246216  -1.0513088455
H    0.8747038218  -1.2925435003   4.2987621118
H   -5.3306534618  -2.1152716364   1.6823006690
H   -4.0768152105  -2.8191483874   0.6557470084
H   -3.6720145231  -2.1616649425   2.2485871329
H   -6.0367777221  -0.2098149183   0.1736046954
H   -5.1119730390  -1.1687173517  -0.9894341511
H   -4.7443866455   0.5449266466  -0.7680145732
H    3.7477128765   0.1096353250   0.1364298479
H    1.2524997187   3.8838637197  -3.1698851194
H   -1.5488724542   0.7581549341  -1.5887958480
H   -0.8315627892  -0.1556419269  -2.9486624733
H   -2.1674687762   0.9675411408  -3.2341603666
H    5.3015365728   5.0566491788  -1.6508605015
H    5.5037433267   3.2954910779  -1.7326885480
H    4.7302186598   4.0381082038  -0.3150446746
H   -0.7293624689   0.4307645642   5.1060518049
*