! 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   -2.0602802064  -1.6961112624  -1.4984012058
O   -2.8907666146  -0.6392183897  -2.0804740099
O   -2.3799116577  -1.7543160352   0.1540226193
O    0.8687312886  -0.0623832006   1.5531574516
O    0.5586146057  -2.9747392414  -1.3016893007
O    0.2004564142   3.2619268348  -1.1450032880
O    4.6544142747   2.3029860031  -0.2390609681
N   -0.0437393855  -2.0589278085   2.0883434698
N   -0.5409772120  -0.9971004262  -1.4622098683
N   -3.6759147132   0.0284844841   0.7241708721
N    1.7690119956  -1.0635871753  -1.2913358205
N    0.9709457795   1.1190394357  -1.2868357937
N    3.2195195089   0.6177916982  -0.7936036255
C   -2.5183156385  -0.5826034349   0.8441444236
C   -1.4673928651  -0.1208715522   1.6379151184
C   -0.1177668330  -0.7618060567   1.7528877265
C   -1.6692825859   1.0880968495   2.2951538971
C   -2.8830379459   1.7410590832   2.1770181259
C   -3.8605712728   1.1641326243   1.3837214222
C   -1.1324188968  -2.8440140284   2.6280345391
C    1.2425384972  -2.7234105880   2.1073260660
C    0.5864680795  -1.7625711764  -1.3454214296
C    1.9848352069   0.2879928291  -1.1203588524
C    1.1983450587   2.4015599338  -1.0376002979
C    3.4402403158   1.9053190564  -0.5754345973
C    2.4466887856   2.8739465916  -0.6699024923
C   -1.0981170806   2.7725937597  -1.4642633202
C    5.6808304845   1.3264379454  -0.0913883402
H   -0.8803946829   1.5063823767   2.9063394139
H   -0.4246034985   0.0282269116  -1.5006805315
H   -4.8297915554   1.6346617751   1.2710641195
H   -0.8070196965  -3.3061594561   3.5618147864
H   -1.9986501167  -2.2327229679   2.8636772038
H   -1.4332287989  -3.6388601159   1.9450904659
H    1.1389394223  -3.7247860511   1.6886932500
H    1.6214419448  -2.8177135070   3.1281811930
H    1.9752077621  -2.1784546409   1.5202980740
H    2.5910215526  -1.6427126276  -1.1824963197
H    2.6348427339   3.9183810218  -0.4685369142
H   -1.7400864456   3.6480479551  -1.5139519920
H   -1.4794015052   2.1063756001  -0.6872314282
H   -1.1188458377   2.2651441594  -2.4291907263
H    5.8745457461   0.7971691445  -1.0245903058
H    5.4400707027   0.6026345308   0.6875673907
H    6.5713713054   1.8789946968   0.1970385404
H   -3.0697535360   2.6744739784   2.6884983598
*