! 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   -0.9597840379   1.2096900999  -1.3990166871
O   -1.5343182719   1.1442730606  -2.7246581585
O   -0.4963863369   2.4786476306  -0.8705603066
O    0.3260237060   0.7641621315   1.7179403816
O   -0.6440562947  -1.6473067750  -2.0990220156
O   -6.4469032398  -2.1317133329   1.3249475712
O    5.6946199612  -2.9438541700  -0.0645126847
O    4.2512832656   1.4476321002   0.3517053314
N    0.3786959077   0.2298671249  -1.3278827549
N   -0.9109944025   2.5653533112   2.3096700084
N   -5.1796101119  -1.4535633688  -0.4599442145
N    1.4954109625  -1.8032221176  -1.4029667445
N    3.5912541785  -2.3720349349  -0.7387752721
N    2.8606483976  -0.1400166674  -0.5225451209
C   -2.1085555140   0.5045844541  -0.2473912933
C   -1.9447560835   0.7214091341   1.1183215248
C   -3.1825862653  -0.2029904060  -0.7508299704
C   -4.1310110012  -0.7433726359   0.1172218918
C   -2.9017602904   0.1839204700   1.9657443707
C   -0.7335492803   1.3775529124   1.7177891226
C   -3.9811021987  -0.5419394710   1.4885034023
C   -2.0535335664   3.4225386483   2.0779632082
C    0.2064447999   3.1936061438   2.9819246808
C    0.3376176112  -1.1017161790  -1.6435097993
C    2.6990841015  -1.4066576101  -0.8621210038
C   -6.2210760096  -2.0797727897   0.1344115443
C    4.7598329524  -2.0242005532  -0.2205912977
C    4.0377659331   0.1950844545  -0.0039572866
C    5.0569126090  -0.7254184229   0.1757934247
C    5.4110050541  -4.2850085262  -0.4524789229
C    3.1946593229   2.3949409230   0.2081889176
H   -3.2948121137  -0.3391372348  -1.8183522989
H   -2.8097700739   0.3305150575   3.0342739769
H   -4.6927410725  -0.9396655018   2.1924593363
H   -5.1622301479  -1.5230317027  -1.4674834111
H   -2.5227574885   3.6995607857   3.0225762874
H   -2.8019604031   2.9394736449   1.4578190637
H   -1.7417637027   4.3371528118   1.5699637207
H    0.8034261500   3.7960669866   2.2922680119
H   -0.1733365242   3.8500539769   3.7634661795
H    0.8512221491   2.4525211383   3.4457739866
H    1.4412848390  -2.7841779392  -1.6438562551
H   -6.8646923366  -2.5624374199  -0.6128274788
H    6.0131711129  -0.4533771015   0.5981456092
H    5.2002970079  -4.3617195127  -1.5193102324
H    4.5738439113  -4.7002461991   0.1088262895
H    6.3096512204  -4.8523372897  -0.2247291864
H    2.3243542899   2.1096157172   0.7982800882
H    2.9096896943   2.5265260201  -0.8363950953
H    3.5901060594   3.3348539532   0.5851101015
H    1.2188032038   0.5824541097  -0.8486622528
*