! 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   -2.1951995712  -0.4000396400  -0.0992314699
O   -0.6203653886  -0.6017050931  -0.5444349432
O   -2.8157485711   0.5105788297  -1.0243844712
O   -2.2150205367  -0.1548396163   1.3197663180
N    2.1075012681   2.2867723541   0.1449143561
N   -0.1370545345   1.5727046333  -0.0536851171
N   -2.7361846286  -1.9033352335  -0.3910632634
N    0.3689584933   3.7522928164   0.4309659154
C    2.0754387990  -1.4141978557  -0.6387027887
C    2.0651131364  -2.2696632433   0.6311776214
C    1.6404469279  -0.0008478615  -0.3842489815
C    2.4603192995  -3.7236524671   0.3954003972
C    2.5217433915   1.0561189582  -0.1269432278
C    0.3054482082   0.3720765460  -0.3141410380
C    3.8971543190  -3.9072725761  -0.0715502213
C    0.7903047742   2.5049048197   0.1713067747
C    4.0017528564   0.8393869733  -0.1448583566
C   -1.0201668767   4.1246204818   0.5803915362
C   -2.2498961590  -2.9713624531   0.4751373125
C   -2.9138656570  -2.3002684912  -1.7837949916
C   -1.6258116360   3.7260825239   1.9162186093
H    3.0742615578  -1.4099101222  -1.0778636740
H    1.4292307605  -1.8778752679  -1.3889852581
H    1.0651284877  -2.2376347320   1.0734526691
H    2.7361443491  -1.8254836655   1.3740276911
H    2.3146749522  -4.2791958279   1.3256481874
H    1.7780179595  -4.1730248948  -0.3333445476
H    4.0744499407  -3.4661702488  -1.0534520138
H    4.6014193811  -3.4494982558   0.6266859701
H    4.1541513638  -4.9650265279  -0.1464122275
H    4.2980330918   0.0277406424   0.5214046143
H    4.5213129961   1.7434464139   0.1646434331
H    4.3491126935   0.5740419512  -1.1453629583
H    1.0786520923   4.4217594918   0.6778198555
H   -1.0718319311   5.2058376075   0.4543996014
H   -1.5985751383   3.6844863765  -0.2327185189
H   -1.2845603880  -3.3622436493   0.1449606577
H   -2.9760567256  -3.7814143987   0.4475063149
H   -2.1685955995  -2.6391646632   1.5059740439
H   -3.5999341272  -3.1446595983  -1.8021323016
H   -3.3613272808  -1.5014591179  -2.3674050105
H   -1.9751683124  -2.6065975302  -2.2514783059
H   -1.6463351843   2.6428071639   2.0330565965
H   -2.6534708143   4.0861597475   1.9850837538
H   -1.0658900796   4.1540163671   2.7490033531
*