! 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   -0.7793464347   1.2340264533  -1.6490119941
O   -3.4520378407  -1.6695056118  -1.8008293776
O   -0.8279361238   2.6236222683  -1.2522046707
O   -0.5911747093   0.8870625122  -3.0360504197
O    0.1011953836  -1.5713502173  -1.2311421398
O    3.5949155355   3.1807501969   0.9002464925
O    6.1706149478  -0.6108207502   1.6390250123
N   -2.1247725127   0.4380863018  -1.1854663542
N    0.4467175211   0.6154933306  -0.7103284719
N    1.9954314658  -1.0143076514  -0.1355454806
N    2.7696380887   1.1124243906   0.3955598058
N    4.0730399886  -0.8164188995   0.7662797434
C   -5.1304908347  -2.5781622909  -0.4515471558
C   -4.9239304714  -4.0348409129  -0.8235393094
C   -5.8295213510  -3.1953377523  -1.6356596007
C   -4.0069192367  -1.6520925999  -0.7066734709
C   -3.5534575783  -0.7312451848   0.3645949724
C   -2.6106875194   0.2949098033   0.1111179332
C   -4.0322954702  -0.8805783159   1.6694538836
C   -2.2185421822   1.1391379176   1.1487991136
C   -3.6194443910  -0.0592512372   2.6991029371
C   -2.7151505810   0.9559329850   2.4265592224
C    0.7954779187  -0.7111668364  -0.7375246612
C    2.9825112411  -0.1925261012   0.3638957008
C    3.7574572179   1.8718657642   0.8596813253
C    5.0490577346  -0.0485839344   1.2293576446
C    4.9552554857   1.3370289568   1.3022447824
C    2.3709133183   3.7407508523   0.4309815664
C    6.2946855685  -2.0288093929   1.5709804749
H   -5.7486584905  -2.3975405829   0.4145372828
H   -3.9611408571  -4.3029772827  -1.2393920874
H   -5.3472205705  -4.7659989885  -0.1479096038
H   -6.8970272811  -3.3366859080  -1.5304298780
H   -5.5040119181  -2.8927769960  -2.6221063760
H   -4.7338423368  -1.6690664325   1.8988987290
H   -1.5342251761   1.9556465645   0.9755010082
H   -2.3988713286  -0.3367138366  -1.8052015589
H   -4.0023911842  -0.2057267274   3.6993359040
H   -2.3890198066   1.6215004569   3.2148663616
H    2.2235022746  -2.0000030377  -0.1375187857
H    5.7610163418   1.9532561610   1.6735915172
H    2.4799879982   4.8166795044   0.5383641688
H    1.5213571954   3.4123846680   1.0311387182
H    2.1969355068   3.5103597227  -0.6207788033
H    5.5525305769  -2.5293134346   2.1931496330
H    7.2885101379  -2.2540070637   1.9490587679
H    6.2096178023  -2.3935124625   0.5472330189
H    1.1417617083   1.2706410227  -0.3203737701
*