! 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   -2.3729673447  -1.6123855791  -0.1412308198
O   -1.5207121645   0.8650012418   1.1374232660
O   -2.1056661072  -1.9854062436   1.2335538613
O   -3.0795390022  -2.5371253791  -1.0015313520
O    1.0780270870   2.5233810912   2.9332624617
O   -1.5443735778  -0.6215399210  -2.8177557283
O    2.9031568771  -1.4678171184   1.5566201619
O    4.9652578838   0.6836818119  -1.8040243888
N   -0.8551307749  -1.3205076413  -0.7708964042
N    0.6457295711  -0.4266993772  -2.3075374430
N    2.8409349952   0.1179644674  -2.0701833224
N    1.7193171333  -0.9882163234  -0.3246458191
N    3.9780654441  -0.4000283072  -0.0665651469
C   -3.1820551615  -0.0505996550  -0.2244280036
C   -2.6568659777   1.0526003973   0.4643674896
C   -4.3452218140   0.0560840768  -0.9727564266
C   -3.3332369137   2.2665338155   0.3831781341
C   -0.8869049210   1.9736676588   1.7600239711
C   -5.0126407964   1.2663923471  -1.0389571639
C   -4.4995662291   2.3614580990  -0.3605205789
C    0.3997942182   1.4424786392   2.3557602589
C   -0.6578848987  -0.7914512891  -2.0131874007
C    1.7722369767  -0.4380694557  -1.5354784505
C    2.3091307016   2.1456789466   3.4974593847
C    2.8518827911  -0.9459090118   0.3570157994
C    3.9095654156   0.1124525126  -1.2821902472
C    1.7639795775  -2.1656483986   2.0619614750
C    6.1642417578   0.7559180624  -1.0319561243
H   -4.7288469638  -0.8014668852  -1.5068153067
H   -2.9626083890   3.1440355791   0.8942262946
H   -0.0485519385  -1.3915592918  -0.1405874025
H   -1.5266106149   2.3959500873   2.5406754217
H   -0.6693188446   2.7536818327   1.0239539798
H   -5.9195008032   1.3527190259  -1.6204779624
H   -5.0101571226   3.3141553553  -0.4090178240
H    0.1757197247   0.6672452277   3.1019672716
H    1.0006666865   0.9793290903   1.5612126471
H    0.7596752168  -0.0118095453  -3.2240493610
H    2.9897445583   1.7139557778   2.7530763860
H    2.7780302662   3.0387629317   3.9093956160
H    2.1862653697   1.4160731767   4.3065851658
H    2.0550710086  -2.5267406487   3.0438845930
H    1.5044358288  -3.0145654333   1.4297119127
H    0.8986332515  -1.5115944561   2.1718412933
H    6.0125455324   1.3176692085  -0.1109745787
H    6.8820057383   1.2780432972  -1.6582092672
H    6.5464191274  -0.2357777916  -0.7929908527
*