! 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   -2.4767348176   0.7410943858  -0.8971582716
O    4.7130518551  -0.1146927127  -1.0958791304
O   -2.8408719304   0.5243604019  -2.2784085628
O   -3.0784305567   1.8269616569  -0.1495387488
O    1.2289066454   2.5641121512   0.1172789461
O   -0.1818729224  -0.8661969171  -1.8526625823
O   -1.4320482320   0.9568399620   2.0729315985
O   -3.3961748897   0.7158144941   3.1133778034
N    3.2212298025   1.4556089496  -0.3368859616
N    1.4034039755   0.5276052967  -1.0194215401
N   -0.8343353917   1.0485802481  -0.8172083319
N    2.4182280809  -0.3168067440  -1.4025466393
C   -2.7183216803  -0.7767287270  -0.0107776618
C    3.4749541936   0.2749486522  -0.9774619026
C   -2.8077521305  -0.7967358980   1.3832982753
C    1.8708016600   1.6412347230  -0.3485420409
C    0.0906919981   0.1574813332  -1.2827050997
C    4.9602472417  -1.3820668147  -1.7441729977
C   -2.9372937714  -1.9239379408  -0.7584981399
C    4.6847466800  -2.5646228452  -0.8405383012
C    4.1938534178   2.3536917347   0.2444625049
C   -3.1240917168  -1.9946743036   2.0091423499
C   -3.2232002448  -3.1168054953  -0.1128860020
C   -3.3156502843  -3.1514330048   1.2678708670
C   -2.6019020201   0.3864213989   2.2722162254
C    5.4974216088  -2.5587763570   0.4447051830
C   -1.1343778052   2.1295684953   2.8357622600
H   -0.5378246079   1.8791423358  -0.3023838014
H    6.0145166626  -1.3375634660  -2.0135335119
H    4.3762305055  -1.4368768394  -2.6649703600
H   -2.8968204882  -1.8973310111  -1.8375345213
H    3.6176572192  -2.6339941633  -0.6192381125
H    4.9286509263  -3.4537715370  -1.4282717510
H    4.8902868593   2.7050207653  -0.5133390184
H    3.6688547733   3.2097794638   0.6577213939
H    4.7412319097   1.8611932279   1.0451107131
H   -3.2079855147  -2.0285814410   3.0871937950
H   -3.3847473059  -4.0126373472  -0.6964114021
H   -3.5470912444  -4.0782056644   1.7749186297
H    5.3085799178  -3.4639655225   1.0225772509
H    6.5691757181  -2.5184538982   0.2399423335
H    5.2500551410  -1.7115142436   1.0857328169
H   -1.1123206170   1.9121865905   3.9028187769
H   -1.8564785080   2.9218451608   2.6394884693
H   -0.1487426922   2.4517276194   2.5149337064
*