! 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    1.7634456974  -0.8947090878  -1.4455872184
O    2.2079254749  -2.1579581533  -1.9842173626
O    1.7813449569   0.2874192226  -2.2751568413
O    2.2574623643   2.7804427055   1.3648743897
O    0.7511629748   1.7642629087   0.0599075003
O    0.5910976733  -2.7778272480   0.4730390294
O   -3.0371391399   1.7432361883  -1.9550503777
O   -5.7942015947  -0.5464268738   0.9926981398
N    3.6266358783  -1.3729337054   0.5391283905
N    0.2034442650  -1.0263558266  -0.9176729625
N    4.2168403601  -0.8169088816   1.5859896929
N   -1.4821515764  -1.8894784551   0.4215235577
N   -2.2330783971  -0.0511989021  -0.7901606045
N   -3.6349955982  -1.2233930137   0.7007788971
C    2.6859937971  -0.5626612126   0.0201725717
C    2.6763068804   0.5954332397   0.7844923439
C    3.6640712265   0.3664233865   1.7483091311
C    4.0601609272  -2.6983269672   0.1330241595
C    1.7881411380   1.7558929256   0.6766507007
C   -0.1733167583  -1.9549620529   0.0167054065
C    1.4701835219   3.9843367485   1.3993139510
C   -2.4881891765  -1.0078265252   0.0852430988
C    2.2503819085   5.0197552391   2.1666326547
C   -3.2331640212   0.7760874017  -1.0801364640
C   -4.6215541514  -0.3884308768   0.4075091173
C   -4.4838487739   0.6581686982  -0.4966262090
C   -1.7595353521   1.8715361008  -2.5760694253
C   -5.9617739913  -1.6149289802   1.9204427819
H    3.9770176106   1.0110089603   2.5543341557
H   -0.4674949639  -0.2824440702  -1.1575958809
H    4.7479407144  -3.0453631229   0.8965895931
H    4.5770021501  -2.6637189079  -0.8222141204
H    3.2170898357  -3.3783738892   0.0746155658
H    0.5116855951   3.7773150519   1.8798688207
H    1.2720644255   4.3219963323   0.3803490250
H    3.1993453958   5.2502032552   1.6816643314
H    1.6686298052   5.9405128821   2.2117580982
H    2.4491681500   4.7019300455   3.1904807251
H   -5.2956886575   1.3311393767  -0.7310815243
H   -0.9796176968   2.0938513045  -1.8484192672
H   -1.4956409559   0.9791246989  -3.1448452562
H   -1.8510161486   2.7096415048  -3.2620225148
H   -5.8104424054  -2.5863676746   1.4494414976
H   -5.2880247105  -1.5203105737   2.7721734094
H   -6.9892112535  -1.5424798310   2.2675744380
H   -1.7394881057  -2.5855201269   1.1093112504
*