! 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 "WATER"
end
*xyz 0 1
S    2.3819155241  -0.5898987428   1.5911284593
O    2.3893486554  -1.5398095495   0.2816978932
O    0.1358885699  -1.1962087608  -1.0689459371
O    2.0553419684  -1.4981799862   2.6552404115
O    3.5823179221   0.1984760737   1.6103484686
O   -4.7454295913   1.7563529846  -0.5579715494
O   -2.8113723686  -1.3488044312   2.2972799775
O    1.9841596663   2.1002262358   0.1736212900
N    1.0712530403   0.3754767848   1.3842381677
N   -0.2583635051   1.9021246513   0.2588825171
N   -2.4983290538   1.8459386033  -0.1451320870
N   -1.5292632724   0.2720820526   1.3201316939
C    2.4520981086  -0.9255026902  -0.9685508889
C    1.2550737065  -0.7671465374  -1.6751028859
C    3.6671207057  -0.5219797371  -1.4836252475
C    1.3148638907  -0.1561198168  -2.9245652747
C    3.7120068415   0.0753689152  -2.7340522337
C    2.5340162317   0.2617511311  -3.4399236818
C   -1.0837020457  -1.2524278980  -1.8080534306
C    1.0174862556   1.4948840098   0.5715482156
C   -1.4795135446   1.3018835015   0.4922782633
C   -1.1158986080  -2.3893153906  -2.8050472622
C   -3.6793699236   1.2757815260   0.0558498874
C   -2.7172049708  -0.2980324094   1.5020766500
C   -3.8609621441   0.1731825785   0.8834399321
C   -4.5996848876   2.8630101157  -1.4451667984
C   -1.6216795121  -1.8884800744   2.8703485885
H    4.5734771731  -0.6834833192  -0.9158495157
H    0.4192376185   0.0026276399  -3.5086909110
H    4.6589536045   0.3911086646  -3.1483703597
H    2.5550361131   0.7329471159  -4.4133103295
H   -1.2884833303  -0.2927598644  -2.2902442441
H   -1.8563408717  -1.4073510673  -1.0560305728
H    0.1472669365  -0.0391990209   1.6163583797
H   -0.2918991674   2.7195242925  -0.3362499036
H   -0.9581310052  -3.3473235558  -2.3099443125
H   -2.0973025192  -2.4149081884  -3.2788539682
H   -0.3731296760  -2.2843794942  -3.5955863441
H   -4.8266693633  -0.2883932389   1.0268825600
H   -4.2287941537   3.7476310412  -0.9291235621
H   -3.9390670963   2.6264539711  -2.2786444410
H   -5.5967717913   3.0636706003  -1.8265571972
H   -1.1303482454  -1.1730593347   3.5294051252
H   -1.9401866165  -2.7453804969   3.4565774290
H   -0.9274828714  -2.2292556745   2.1010566601
*