! 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    0.1078501875  -2.3558881193   0.1074924477
O   -0.6648886414  -2.7276844695  -1.0778247168
O   -0.9214602692  -1.3806201927   1.0458800771
O   -2.3536202136   0.8001430688   3.6601499752
O    2.3814403139  -1.1294284681   1.3963037979
O    0.2939595970   1.5180013014  -3.9068316502
O    4.0008682623   4.0359429717  -2.6990559398
N   -2.9224762674   0.8585513379   1.4690242696
N    1.0116575703  -1.0413010845  -0.4011899629
N   -1.7291071991  -3.3472717169   1.8709827471
N    2.7430745415   0.4868363552  -0.1398197297
N    1.4878768442   0.9783104793  -2.0357393223
N    3.3719147323   2.2557178817  -1.4175797403
C   -1.7838300599  -2.0375322310   1.8514798147
C   -2.6690471898  -1.2723071230   2.6107404608
C   -2.6352310885   0.2242966290   2.6166940209
C   -3.4997451888  -1.9666385990   3.4738166564
C   -3.4568124132  -3.3544945023   3.5072851106
C   -2.5562925529  -4.0002863310   2.6828487416
C   -3.4308286384   0.2191634784   0.2769583336
C   -2.7671287873   2.2929642504   1.3650866418
C    2.0587058503  -0.5988418446   0.3534209485
C    2.5132687113   1.2665274165  -1.2520450772
C    1.3046824970   1.7629343533  -3.0926931536
C    3.1772596624   3.0289506219  -2.4755750811
C    2.1355442219   2.8334350950  -3.3758706725
C   -0.5759374646   0.4277050914  -3.6231875834
C    5.0785292028   4.2586322488  -1.7940067364
H   -4.1927326423  -1.4262131806   4.1059983120
H    0.7498962384  -0.5167660945  -1.2451109278
H   -2.4890106709  -5.0809438667   2.6692978753
H   -2.6861237202   0.2012154294  -0.5211763773
H   -3.7598251324  -0.7981549185   0.4682489540
H   -4.2975951478   0.7738421741  -0.0856252904
H   -2.2647297564   2.6938648539   2.2396051338
H   -3.7370133723   2.7848576892   1.2645605926
H   -2.1707660293   2.5359417410   0.4833392553
H    3.5262212620   0.7790252983   0.4299785019
H    1.9847824532   3.4712294143  -4.2345292419
H   -0.0486486123  -0.5273844563  -3.6243337740
H   -1.3117943957   0.4216672097  -4.4227943733
H   -1.0958778961   0.5618973532  -2.6729089410
H    5.7654708993   3.4124582744  -1.7680575146
H    4.7233186704   4.4632124002  -0.7839461207
H    5.6023833233   5.1325280022  -2.1724646354
H   -4.1086494157  -3.9195171933   4.1577161261
*