! 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   -2.2668495642  -1.5673829575  -0.0758031023
O   -1.5296297700   1.0326795641   1.0063918808
O   -2.0029742236  -1.8585127547   1.3197901338
O   -2.9073566175  -2.5702046056  -0.9006018996
O    1.0184676950   2.8359483636   2.8263766268
O   -1.4274071707  -0.6075578282  -2.7685763636
O    3.0121891069  -1.5960597783   1.5750306117
O    5.2006367889   0.1728487470  -1.9271867971
N   -0.7556442863  -1.2274030492  -0.6909145070
N    0.7631242876  -0.4194241787  -2.2529007259
N    3.0116563249  -0.1148225101  -2.0958207307
N    1.8256618731  -1.0007943098  -0.2696586320
N    4.1536986559  -0.7321940474  -0.1234364030
C   -3.1657124494  -0.0630260770  -0.2443751360
C   -2.6926494220   1.1112097860   0.3583093877
C   -4.3590076288  -0.0785293141  -0.9513876096
C   -3.4449677149   2.2745805787   0.2233871479
C   -0.9776344231   2.1986390632   1.6002053071
C   -5.1071054981   1.0802215112  -1.0633054979
C   -4.6413423268   2.2474413856  -0.4772150936
C    0.3293526903   1.7619908094   2.2459386417
C   -0.5469907580  -0.7541377837  -1.9524883671
C    1.9032580306  -0.5167435271  -1.5069064886
C    0.4730554189   3.2910206572   4.0438333575
C    2.9818091647  -1.0992556127   0.3647006281
C    4.1018973609  -0.2403692304  -1.3479879077
C    1.7988996464  -2.0685841354   2.1623705705
C    6.4342970751   0.0824932742  -1.2141839100
H   -4.7041209168  -0.9912088678  -1.4163524511
H   -3.1129165187   3.2056653247   0.6611635679
H    0.0466216453  -1.2786591795  -0.0529353184
H   -1.6717028754   2.6066886460   2.3413174197
H   -0.7864398636   2.9652415046   0.8426787637
H   -6.0393135552   1.0711426816  -1.6102025825
H   -5.2141214931   3.1611735996  -0.5651874893
H    0.1277242937   0.9724102366   2.9832834894
H    0.9848406739   1.3459439922   1.4769305997
H    0.8937959287  -0.0579275208  -3.1896275406
H    1.1836730034   3.9923668290   4.4807894970
H   -0.4796576006   3.8163671288   3.9195679488
H    0.3200559644   2.4717480915   4.7560080903
H    2.0808810332  -2.4724453050   3.1303424241
H    1.3447935856  -2.8579777399   1.5640689794
H    1.0841083988  -1.2592544926   2.3140378782
H    7.1870324373   0.4902571650  -1.8830088963
H    6.6832837795  -0.9512351273  -0.9764684820
H    6.4101481186   0.6695731427  -0.2966897317
*