! 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   -0.5470298245   1.9472187029   1.3347015476
S    4.9440288280  -0.3169218752  -0.5865663793
O   -1.7551484926   2.6546384873   0.9530214182
O    0.1180942965   2.2814961485   2.5751157303
O   -1.7100646750   3.0535994747  -2.3243440948
O    5.7238129733  -1.2447408796   0.2202775968
O    5.4013377110   0.0355297450  -1.9240743402
O   -1.8239917063   0.9523054658  -1.5616911348
O    1.0455070954  -0.4640849521   1.9264669691
O   -3.2644518092  -5.4526071707   0.3080559951
O   -4.9880979180  -1.1452634053   0.2864917007
N    4.8713153262   1.0821003163   0.2741727137
N   -0.9991149999   0.3498613367   1.3624192834
N   -0.5843749499  -1.9344575693   1.4104218955
N   -1.9177304147  -3.6918551433   0.8679207886
N   -2.7943820753  -1.4999704480   0.8345647877
C    0.6281587577   2.0746278181   0.0118427981
C    2.9193774499   2.3083959052  -0.6714905473
C    4.3841066956   2.3166183215  -0.3245201092
C    1.9698943147   2.1548840779   0.3343622410
C    0.1939729310   2.1769913055  -1.3112998196
C    2.4929843275   2.4196955478  -1.9856624529
C    1.1422248532   2.3693583510  -2.3028946643
C   -1.2296129233   1.9880437418  -1.7212011343
C    3.3084073249  -0.9978032861  -0.7243462243
C   -0.1045765296  -0.6619485312   1.5906210461
C   -1.8286582748  -2.3834445517   1.0173526067
C   -3.0522065837   2.9758046813  -2.8208773724
C   -3.1023492328  -4.1532461449   0.4919204856
C   -3.9795435642  -1.9801003727   0.4688260615
C   -4.2021597421  -3.3321623530   0.2751088047
C   -2.1515698559  -6.3243139673   0.4952856586
C   -4.7772039441   0.2523681943   0.4769862556
H    4.5917359655   3.1022952074   0.4006231998
H    4.9809869261   2.5462422100  -1.2046559209
H    2.2872363605   2.1000371989   1.3667348418
H    3.2171176274   2.5466831375  -2.7799707168
H    0.8353581966   2.4549146543  -3.3365195472
H    4.6307356076   0.9420823487   1.2496867251
H   -1.9351799578   0.0923908690   1.0175585348
H    3.3982753115  -1.9654417104  -1.2164900813
H    2.6738729735  -0.3492355278  -1.3222681746
H    2.8830490310  -1.1311648529   0.2673627578
H   -3.1532013082   2.1891086298  -3.5669847864
H   -3.2544239407   3.9385088503  -3.2788299726
H   -3.7599197868   2.8055114840  -2.0102909455
H   -5.1638299769  -3.7213340190  -0.0249629241
H   -2.5212528587  -7.3212137610   0.2727346226
H   -1.7866421374  -6.2988204942   1.5213488247
H   -1.3344671580  -6.0864298364  -0.1848913586
H   -4.4405717411   0.4773984158   1.4888073478
H   -4.0679195237   0.6498014740  -0.2485214955
H   -5.7444200032   0.7198828406   0.3161832632
H    0.1000377371  -2.6608094698   1.5740194133
*