! 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   -2.1127669388   1.8044002424   0.2709906407
O   -1.9168649194   2.0192036495   1.6852226587
O   -2.7863969868   2.8036770484  -0.5228559112
O   -1.2841593169   1.1296945862  -2.4616659448
O    4.9299938511  -1.3154546527  -1.3865777605
O    2.9864593448   0.9796995487   2.1458720095
N   -4.1072559777   0.0930441316  -0.5845113411
N   -0.5963286572   1.5151398162  -0.3321749949
N   -4.4279341232  -1.1841791749  -0.6817659533
N   -0.6144811361  -2.5862863429   0.6636914167
N   -0.4622845120  -0.7160274470   1.8086898656
N    0.4518227527  -2.5400912443   1.4140668339
N    0.8553644205   0.6478955372  -1.9285936699
N    0.5681833842  -1.4401483436   2.0965321488
N    2.9013799607  -0.3084812643  -1.6686930938
N    1.9086851889   0.8454510554   0.1339685826
C   -2.9074255182   0.2526389137   0.0126997552
C   -2.4301698920  -1.0122638136   0.3202152456
C   -3.4333982790  -1.8659121076  -0.1521785043
C   -1.1839951861  -1.4248897719   0.9280624060
C   -5.0290352547   1.0830960010  -1.1089874361
C   -0.4030020714   1.1117224760  -1.6317550324
C    1.9353392578   0.3937363155  -1.1076699622
C    1.4607561437  -3.5746956692   1.4315447442
C    3.9336053914  -0.6050912079  -0.8912560439
C    2.9520433891   0.5447682652   0.9030121305
C    4.0188838322  -0.2078102176   0.4381194178
C    4.8576279340  -1.7535113300  -2.7410385003
C    1.9557971068   1.8474338435   2.6136642289
H   -3.4612028254  -2.9434525650  -0.1085652764
H    0.1934502498   1.4308760160   0.3239647912
H   -5.2904894987   1.8136686513  -0.3489875595
H   -5.9244773550   0.5482743755  -1.4067511970
H   -4.6075520941   1.5847712327  -1.9756662334
H    2.2766495006  -3.3114272770   0.7600775750
H    1.0090118027  -4.5058022573   1.1050301640
H    1.8405112716  -3.6845376529   2.4430811078
H    4.8659725549  -0.4531743058   1.0619683311
H    3.9952965771  -2.3985073153  -2.9114134657
H    5.7682302691  -2.3215359379  -2.9137050485
H    4.8215870649  -0.9145826151  -3.4362890426
H    2.2313075718   2.1040222363   3.6332556142
H    0.9817052444   1.3584145865   2.6254755416
H    1.9032243842   2.7618768008   2.0214181528
H    0.9591354360   0.3177378608  -2.8795205195
*