! 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    0.0357542908   0.7713130552   1.1518393265
S    5.3873128081   2.6600143145   0.5178292738
O   -1.0034627809   1.7834997093   1.1557259341
O    0.9474915755   0.6732157308   2.2709418825
O   -1.3756249026   2.8157507306  -2.0564224263
O    4.7489492716   3.4701951606  -0.5088486434
O    6.7787752847   2.9071614462   0.8694917135
O   -1.8310422700   0.6877583823  -1.5420231946
O    1.0369917046  -1.9986460051   0.8561608825
O   -4.7108520854  -5.5063614711   0.0000441513
O   -5.1550306836  -0.9351723866   0.6596494105
N    5.2113866848   1.0745582996   0.0705680602
N   -0.7913446780  -0.6575043150   0.9841433444
N   -1.0029794156  -2.9385130197   0.6295292806
N   -2.8521732882  -4.2212830658   0.3182423497
N   -3.0823520486  -1.8970902927   0.6450637643
C    0.9993345878   0.9565066084  -0.3275855859
C    3.1859441993   1.0079980022  -1.3211465831
C    4.6656411983   0.7530543936  -1.2375842663
C    2.3618080667   0.7368785897  -0.2358963734
C    0.4198096093   1.4474406786  -1.4976899051
C    2.6182482822   1.5082353497  -2.4825284395
C    1.2516837636   1.7253810854  -2.5723876118
C   -1.0539788448   1.5977801497  -1.6751610678
C    4.4338721138   2.7835637706   2.0084245461
C   -0.1671181025  -1.8641006593   0.8294345180
C   -2.3754098700  -3.0082847740   0.5282055521
C   -2.7566696406   3.0766817393  -2.3221937598
C   -4.1691368103  -4.3212153017   0.2123833707
C   -4.4026959446  -2.0125934786   0.5410368517
C   -5.0235594080  -3.2295246228   0.3152572654
C   -3.8605161874  -6.6449509997  -0.0976104470
C   -4.5294857000   0.3249545822   0.8895062684
H    5.1803505848   1.2645094642  -2.0540002691
H    4.8510657104  -0.3131183565  -1.3776678866
H    2.7939642662   0.3679614374   0.6839648873
H    3.2461831297   1.7453853163  -3.3320233012
H    0.8359508170   2.1134659802  -3.4926440918
H    5.9857426692   0.4945954001   0.3692043463
H   -1.8126623242  -0.6251549179   0.8539430126
H    4.8252841007   2.0895724650   2.7492755810
H    3.3893273568   2.5596959178   1.8031714693
H    4.5212867767   3.8039512952   2.3801292405
H   -2.8100778248   4.1215928807  -2.6127413481
H   -3.3657153086   2.9197222468  -1.4321517396
H   -3.1306190167   2.4542984170  -3.1347950855
H   -6.0962333400  -3.3232651945   0.2290725550
H   -3.3047209427  -6.8142719284   0.8249181270
H   -3.1594366839  -6.5570965829  -0.9277817169
H   -4.5214198403  -7.4891915666  -0.2762824078
H   -3.9725102763   0.3353500967   1.8272910221
H   -3.8732187838   0.6019538562   0.0647849517
H   -5.3393116247   1.0469376007   0.9549002643
H   -0.5244583653  -3.8228517181   0.5198399849
*