! 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   -2.0953426220  -1.3722878347  -0.1634021754
O   -0.8857752951   1.0468181660   0.8835428094
O   -1.8671959928  -1.6960796539   1.2309045297
O   -2.9136439282  -2.2530467654  -0.9702255985
O   -2.4554008858   1.6316181089   3.2972827025
O   -1.1639065626  -0.6575518229  -2.8989519150
O    3.1044650368  -1.4816055649   1.6380969024
O    5.4626028814  -0.0849404418  -1.9238407074
N   -0.5572654479  -1.3106998285  -0.8092583436
N    1.0304594141  -0.6418609480  -2.3708620985
N    3.2779981549  -0.3620648767  -2.1551821864
N    2.0112728840  -1.0882887035  -0.3135101726
N    4.3284621086  -0.7921030270  -0.0843041004
C   -2.7130599872   0.2678797815  -0.3380544901
C   -2.0490331745   1.3308513864   0.2862444810
C   -3.8767012952   0.4678484810  -1.0699460219
C   -2.5896529826   2.6081799076   0.1607058679
C   -0.4114219573   1.8229569408   1.9780062961
C   -4.4096257801   1.7387892379  -1.1727376813
C   -3.7593249531   2.7992479663  -0.5547657144
C   -1.0708794642   1.3998119902   3.2737389713
C   -0.3043364400  -0.8639079778  -2.0736499218
C    2.1420078701  -0.7026157507  -1.5796182908
C   -2.8135174327   2.9525483372   3.6210131221
C    3.1344061562  -1.1142694410   0.3816869654
C    4.3344810875  -0.4266579749  -1.3534510444
C    1.8564064626  -1.8702930967   2.2129078441
C    6.6623773295  -0.1072108766  -1.1507226413
H   -4.3662313864  -0.3655737954  -1.5536170618
H   -2.1013628244   3.4647868451   0.6034804789
H    0.2342910271  -1.3648986568  -0.1571180377
H   -0.5129583909   2.8943353463   1.7888469621
H    0.6586225854   1.6214619667   2.0400009067
H   -5.3177518282   1.9012777134  -1.7359865561
H   -4.1613317017   3.8003868501  -0.6384412115
H   -0.9266495150   0.3259746734   3.4161908370
H   -0.5562550055   1.9086772452   4.1006472555
H    1.1974633399  -0.3338209310  -3.3206630056
H   -2.3837202699   3.7004771659   2.9450877141
H   -3.8984010357   3.0290456190   3.5514804464
H   -2.5138108100   3.2163121181   4.6422841963
H    1.4331662488  -2.7362251953   1.7039257365
H    1.1385085740  -1.0493628739   2.2050097255
H    2.0777432874  -2.1355141188   3.2426996517
H    7.4493634523   0.2169256598  -1.8259656376
H    6.8868281156  -1.1100849442  -0.7887894974
H    6.6062015807   0.5786160948  -0.3059341279
*