! 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   -0.6602254211   1.5154809326  -1.7497484196
S    4.9862743491  -0.2220225096   0.3304542970
O   -0.1110097904   1.4717882288  -3.0857635302
O   -1.8386228258   2.3156773871  -1.4741310976
O   -1.5208692987   3.6749830843   1.4484747386
O    5.5058768999   0.5265368469   1.4648691524
O    5.7310946164  -1.3506393622  -0.2037435077
O   -1.6786571442   1.4422001763   1.4279463095
O    0.9117459992  -0.9876429550  -1.7291458480
O   -3.3119033895  -5.3350069974   1.3121297535
O   -4.9836325601  -1.0896955913   0.4642771977
N    4.8275025934   0.8492363786  -0.9049927618
N   -1.0895353090  -0.0158716889  -1.2704200920
N   -0.6882740810  -2.2416919198  -0.7529463274
N   -1.9978535976  -3.7846513774   0.2754105587
N   -2.8457107803  -1.6235069899  -0.1425849856
C    0.6253331634   1.9973372540  -0.6268274759
C    2.9671812096   2.3560380967  -0.2292682978
C    4.3976621522   2.2205187733  -0.6811109928
C    1.9346165501   1.9469956245  -1.0674778322
C    0.3054490934   2.4824029686   0.6417909996
C    2.6541101340   2.8469698231   1.0291175682
C    1.3352871670   2.9247832336   1.4562902568
C   -1.0829815366   2.4616612244   1.1952675330
C    3.3725535243  -0.8269331983   0.7650288394
C   -0.2146993451  -1.0685209680  -1.2879672389
C   -1.9045853865  -2.5506898023  -0.1827243928
C   -2.8290433730   3.7961471021   2.0158480188
C   -3.1548613639  -4.1163671512   0.8297448570
C   -4.0042477493  -1.9719148021   0.4097376825
C   -4.2261787062  -3.2362629282   0.9297640144
C   -2.2270344138  -6.2547667737   1.2239984203
C   -4.7742818502   0.2142192199  -0.0725347034
H    5.0684891141   2.6918930586   0.0349253251
H    4.5432831332   2.7393623171  -1.6286261411
H    2.1596747967   1.5885466199  -2.0630485203
H    3.4436876817   3.1760233291   1.6927086659
H    1.1173617071   3.3111538959   2.4431124096
H    4.5532380165   0.4282144011  -1.7843772664
H   -2.0036440129  -0.1570177082  -0.8177609487
H    3.5050817327  -1.5976186369   1.5239410154
H    2.8942476142  -1.2576893575  -0.1110852609
H    2.7615474297  -0.0253887928   1.1713323650
H   -2.9906269720   4.8595619214   2.1642715574
H   -2.8983908305   3.2809918162   2.9729243576
H   -3.5874642673   3.4092354838   1.3358902403
H   -5.1670932232  -3.5184176153   1.3791265721
H   -1.3521216258  -5.9012781402   1.7697722435
H   -1.9483467603  -6.4528322753   0.1889159008
H   -2.5851056674  -7.1741679405   1.6797927849
H   -3.9847615305   0.7436976998   0.4604350678
H   -4.5466390903   0.1816170660  -1.1386254307
H   -5.7126066295   0.7440298339   0.0698553190
H   -0.0229813646  -3.0035049395  -0.7717826788
*