! 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    1.4226395358  -1.8256381073  -0.5600348913
O    0.9434952340  -1.4237828564  -1.8717062145
O    1.6337493269  -3.2291145146  -0.2700593871
O    1.9607117154   1.0000270552  -3.6926406704
O    3.6183017743  -0.3170844127  -2.9918892480
O    1.1731832483  -1.8953081462   2.4350335853
O   -3.3529916674   0.6931986751  -1.0572863729
O   -5.1181447253   0.5261316183   3.2339187526
N    0.2797197234  -1.1846127989   0.4684720804
N   -0.8829420057  -0.9640351654   2.4605086578
N   -2.1067279553  -0.1283655466   0.6694466799
N   -2.9929437094  -0.2097696770   2.8514792320
C    2.9278972787  -0.9356711579  -0.1624993937
C    2.7394693469   0.5454770569  -0.2559649110
C    2.6214172014   1.2312470664  -1.4716626828
C    2.6182865443   1.2591217240   0.9313280213
C    2.3953546627   2.6050054979  -1.4682083170
C    2.4144205612   2.6300906400   0.9286038417
C    2.3037791903   3.3053046474  -0.2757926848
C    2.7923406266   0.5364713622  -2.7784218487
C    0.2576423419  -1.3920217122   1.8197717673
C   -2.0413312830  -0.4089407854   1.9597222016
C   -3.2431646619   0.3974941236   0.2240060977
C   -4.1222478451   0.3124300411   2.3946392062
C   -4.3186958557   0.6471613280   1.0591780445
C    2.0425822839   0.4331445903  -4.9998184472
C   -2.2533654189   0.4271510398  -1.9248209230
C   -4.9472055007   0.1830051854   4.6063472843
H    3.6769637730  -1.3303942978  -0.8494938862
H    3.2086716963  -1.2412668127   0.8449828049
H    2.6946640400   0.7330287099   1.8749329481
H   -0.5416709695  -0.7255400619   0.0489844424
H    2.3102031169   3.1429079683  -2.4027158282
H    2.3399866777   3.1650037996   1.8661011233
H    2.1458351722   4.3753285330  -0.2918604965
H   -0.8829907889  -1.1205741113   3.4600267243
H   -5.2445418237   1.0712293244   0.6986356453
H    1.8257692659  -0.6350836921  -4.9833039397
H    1.2873218074   0.9423134827  -5.5921898135
H    3.0223200417   0.5974380429  -5.4490847879
H   -2.0125931342  -0.6358819102  -1.9575378097
H   -2.5764890750   0.7429627219  -2.9132970248
H   -1.3689320473   1.0012024946  -1.6448151054
H   -4.1439117526   0.7566074792   5.0687762194
H   -5.8881721961   0.4320902276   5.0898721164
H   -4.7488928942  -0.8811046920   4.7351639769
*