! 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   -0.9980687487   1.3188628067  -1.4155486499
O   -1.6086483163   1.3128726625  -2.7261724303
O   -0.5307523654   2.5652865877  -0.8391733430
O    0.3753899523   0.7699130785   1.6683943041
O   -0.6799471049  -1.5064821387  -2.2327739805
O   -6.2480313893  -2.3905289395   1.2993953756
O    5.5197217312  -2.9465852246   0.0965712397
O    4.1988668392   1.4944487709   0.3611492591
N    0.3523479719   0.3499008281  -1.4248727897
N   -0.8876103601   2.5355418564   2.3163967563
N   -5.1075383511  -1.5164614706  -0.4857891684
N    1.4472635505  -1.6952785219  -1.5093124667
N    3.4823781732  -2.3189300572  -0.7166849499
N    2.8124606691  -0.0620840980  -0.5745515787
C   -2.1020015572   0.5398814070  -0.2674615239
C   -1.9012853387   0.6939030041   1.1016778139
C   -3.1669594414  -0.1793862292  -0.7737453719
C   -4.0660526021  -0.7978577276   0.0943377728
C   -2.8102162690   0.0792202980   1.9497914843
C   -0.6948569945   1.3628061775   1.6978813714
C   -3.8774664597  -0.6618772119   1.4689617589
C   -2.0432976138   3.3784136609   2.0993781413
C    0.2318872837   3.1846785256   2.9643806001
C    0.3014726784  -0.9776546008  -1.7578604755
C    2.6300092708  -1.3283467335  -0.9044138994
C   -6.0853715471  -2.2390783383   0.1068168661
C    4.6266270338  -2.0005494706  -0.1298999672
C    3.9649930913   0.2435371933   0.0126453669
C    4.9393264453  -0.7065540175   0.2700574817
C    5.2191835937  -4.2836584931  -0.2919894764
C    3.1912536805   2.4763728158   0.1296977276
H   -3.3075822682  -0.2670393459  -1.8430140765
H   -2.6888845211   0.1756542376   3.0210769155
H   -4.5505638127  -1.1222680216   2.1731329985
H   -5.1318727364  -1.5164671907  -1.4953671323
H   -1.7725280117   4.2549505685   1.5071578436
H   -2.4437967910   3.7213224520   3.0534959647
H   -2.8341527695   2.8526173815   1.5739563492
H    0.7705552188   3.8387714017   2.2739561437
H   -0.1386069363   3.7941494357   3.7876474318
H    0.9271124846   2.4542787939   3.3675134477
H    1.3827189336  -2.6746814755  -1.7539313755
H   -6.7441472866  -2.6949998930  -0.6439835235
H    5.8749571803  -0.4594179592   0.7500901251
H    5.0855458738  -4.3704616132  -1.3705374674
H    4.3290120094  -4.6617938925   0.2110554875
H    6.0788122254  -4.8765304691   0.0097403260
H    2.9578346804   2.5758852684  -0.9311423217
H    3.6084046573   3.4147407415   0.4864538259
H    2.2846108345   2.2518966465   0.6911881990
H    1.1962790021   0.6848635693  -0.9381111547
*