! 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   -1.3002721205   1.8610792055  -1.2842703124
O   -3.9080273466  -1.1153787557  -1.2898540734
O   -1.0803044500   3.1386047523  -0.6428843157
O   -1.5228486343   1.7998222844  -2.7092140996
O   -0.6439433831  -1.0262460495  -1.6298371762
O    3.5887533960   2.8724724371   0.8654727660
O    5.6870827019  -1.2679245276   0.8235081476
N   -2.5707209728   1.0747617929  -0.6060511118
N    0.0426389912   0.9921087019  -0.8406354665
N    1.4166016222  -0.8697748532  -0.7159673530
N    2.4838987159   1.0299447727   0.0932053294
N    3.5451872477  -1.0743991813   0.0600561452
C   -3.2718440007  -3.1269559559  -0.2657293655
C   -2.9450852731  -3.8166307913  -1.5736092818
C   -4.2947464378  -3.9688010199  -0.9956374690
C   -3.4148198224  -1.6597082109  -0.3116053486
C   -2.9248245111  -0.8523232676   0.8360318459
C   -2.5097300095   0.4838478599   0.6653792990
C   -2.8865280878  -1.4019310421   2.1175908228
C   -2.0366137976   1.2062156974   1.7552580109
C   -2.4298912856  -0.6755577461   3.2023576444
C   -1.9910619765   0.6256132389   3.0116903620
C    0.2080766998  -0.3408461479  -1.1088071564
C    2.5253739752  -0.2669579363  -0.1617510765
C    3.5809808967   1.5788353609   0.6054681713
C    4.6306971206  -0.5162606552   0.5771340792
C    4.7194142889   0.8391984859   0.8752839953
C    2.4224979625   3.6416873629   0.5826383132
C    5.6239590450  -2.6623238704   0.5363852551
H   -2.8236601971  -3.5618386631   0.6156326134
H   -2.8215708574  -3.1846423022  -2.4431066546
H   -2.2541182661  -4.6465143327  -1.5097177861
H   -4.5598422259  -4.9081355412  -0.5288871694
H   -5.1177356486  -3.4441862481  -1.4636929251
H   -3.2362862602  -2.4121359081   2.2807510912
H   -1.7264268139   2.2347972072   1.6364966134
H   -3.1098408271   0.5287201391  -1.2812910120
H   -2.4184395085  -1.1220002779   4.1871166415
H   -1.6269162254   1.2062414355   3.8488276448
H    1.5153502819  -1.8599775021  -0.8983433652
H    5.6128301292   1.2836577250   1.2890299221
H    1.5679616330   3.3118369670   1.1749329482
H    2.1717645836   3.6205858896  -0.4785882276
H    2.6685265294   4.6622919447   0.8634404393
H    6.5961645058  -3.0620116375   0.8128225313
H    5.4473585797  -2.8496769791  -0.5227891512
H    4.8519166248  -3.1603412211   1.1231881528
H    0.8330445730   1.4904649114  -0.4063731580
*