! 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    1.8209786377   0.7807704225   1.8592481657
O    1.9335198359   2.1593345805   1.4449764301
O    2.1201911478   0.3684335209   3.2067818500
O    0.0035276989  -1.1726786420  -1.3041775422
O    0.3746671714  -1.7700455211   2.1356845562
O   -5.5685902493  -0.3984013997  -0.8075534788
O   -2.5451832860   3.1116374386  -0.4942561516
N    2.7704708257  -0.1231823311   0.8732386299
N    1.5853090031  -2.7280234142  -0.8423407838
N    0.2363124704   0.4076987955   1.5162137680
N   -1.5899749898  -1.0113566665   1.3223928197
N   -3.5784575670  -0.7064351926   0.2649863444
N   -2.0446427256   1.0779434922   0.4138705834
C    2.9229711799   0.2092969400  -0.4988420067
C    2.2298186982  -0.4715135672  -1.4984249454
C    1.1786333147  -1.4982018626  -1.1935234505
C    3.8090195247   1.2261020462  -0.8357157489
C    2.4297267036  -0.1163284576  -2.8282871074
C    4.0006201548   1.5727099490  -2.1623943125
C    3.3127649235   0.8977241834  -3.1610519877
C    0.6230856490  -3.7559355668  -0.5075348018
C    2.9666197269  -3.1468695633  -0.7605672144
C   -0.2749300600  -0.8490013165   1.6859183438
C   -2.4324056601  -0.1666083154   0.6366020482
C   -4.4097396977   0.0845192448  -0.3972520263
C   -2.8890538396   1.8607091287  -0.2482072841
C   -4.1221728666   1.4127152134  -0.6913865213
C   -5.8692383092  -1.7679030438  -0.5563041148
C   -1.2752594916   3.5786433156  -0.0475529273
H    2.8459053694  -1.0947388369   1.1556387516
H    4.3561196388   1.7341188207  -0.0532813658
H    1.8914523905  -0.6395180372  -3.6086118574
H    4.6934153690   2.3638450038  -2.4159521359
H    3.4627362766   1.1602811593  -4.1998124345
H   -0.3579491262   1.1050075522   1.0477551551
H    0.7743769225  -4.0993405766   0.5164809576
H    0.7407868265  -4.6107030989  -1.1763723109
H   -0.3907855296  -3.3813606556  -0.6023275562
H    3.6468669677  -2.3846028984  -1.1294455220
H    3.2422753170  -3.3951622984   0.2671164592
H    3.1196531141  -4.0405709113  -1.3678946603
H   -4.8086027854   2.0482830840  -1.2314297720
H   -5.9102078752  -1.9847361535   0.5112534907
H   -5.1463864348  -2.4326460498  -1.0297505547
H   -6.8500226978  -1.9374221113  -0.9931580108
H   -1.1770068921   3.5122749653   1.0365793050
H   -1.2267561485   4.6241942695  -0.3401422315
H   -0.4560165456   3.0428691292  -0.5293370040
H   -1.9383813219  -1.9532116896   1.4397153271
*