! 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    1.8521581130  -0.3692987479  -1.4912101746
O    1.8704126161   1.0754446044  -1.6248818375
O    2.2205684860  -1.2027464595  -2.6139296273
O    2.8254211459   2.3137869238   1.3811167343
O    0.9079118160   1.1709576198   1.2500529149
O   -2.8688638002   2.2975621982  -0.4782199150
O    0.5806241833  -2.9533380395  -0.7792772787
N    0.2936790732  -0.7142440980  -1.0374614072
N   -1.4266909776  -2.0617078532  -0.2581077754
N   -3.5387905681  -1.5173274060   0.3779969540
N   -2.0817888355   0.1629885494  -0.3882277220
N   -4.2702388090   0.7378269876   0.2480000964
N   -5.6579130421  -0.9140535517   0.9866048424
C    2.8639544653  -0.8217110722  -0.1062810208
C    2.9750958916   0.0237782352   0.9989313580
C    3.6207935930  -1.9782449007  -0.2024776274
C    3.8670194957  -0.3134315959   2.0073555977
C    4.4891339316  -2.3125564008   0.8260889021
C    4.6127485357  -1.4811568252   1.9259220069
C    2.1091000700   1.2248565189   1.1981441631
C   -0.1249634564  -1.9721334062  -0.7060296758
C   -2.3835495051  -1.0937691337  -0.0852954031
C   -4.4625998463  -0.5590083945   0.5301697867
C   -3.0723517961   1.0297994283  -0.1992134453
C   -1.5836348444   2.7167827061  -0.9671197025
C    2.1172546937   3.5248630260   1.6608597065
C   -1.6454706886   4.2048817230  -1.1950302562
C   -6.0124845596  -2.2540462512   1.3831910297
H    3.5485562650  -2.6157776236  -1.0715112505
H   -0.3572790305   0.0668520419  -0.8639603244
H    3.9714649256   0.3277023636   2.8725065914
H    5.0732341745  -3.2197240512   0.7564397979
H    5.2944266278  -1.7354507120   2.7261502762
H   -0.8153115641   2.4696047130  -0.2326222270
H   -1.3530186401   2.1937295203  -1.8977356242
H   -6.3239430465  -0.1729486196   1.1312199984
H    1.4858625167   3.8138307151   0.8205513640
H    1.5084397924   3.4331902843   2.5598224174
H    2.8779353195   4.2843662677   1.8148660698
H   -2.3981663279   4.4696743739  -1.9378722652
H   -1.8568361500   4.7466586031  -0.2728281709
H   -0.6786974052   4.5449896878  -1.5671446264
H   -5.5142420821  -2.5560996908   2.3052897660
H   -5.7670254713  -2.9773768503   0.6087337762
H   -7.0849013380  -2.2860330383   1.5496939364
H   -1.7186220094  -2.9998980191  -0.0157075960
*