! 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    1.5903155878   0.8995980775   2.0096126042
O    1.8471970085   2.3017539459   2.2411588546
O    1.3605809164   0.0114059281   3.1270298957
O    4.1066296854   1.1393716820  -1.2872645006
O    0.8829383855   2.0034460475  -0.6432700731
O   -5.6320086061   0.1488112183  -1.1935216067
O   -3.3364367371  -1.3735108922   2.5423048783
N    2.8469022105   0.3614248586   1.1044920288
N    2.6272181032   0.6011412064  -2.9000941462
N    0.2231417750   0.6906175255   1.0881700931
N   -1.2231597917   1.1866894820  -0.6558234730
N   -3.4203461216   0.6673609396  -0.9339641063
N   -2.2610263375  -0.1136523871   0.9666657653
C    2.7847919259  -0.8641696535   0.4029694858
C    2.9416123577  -0.8850369658  -0.9898405307
C    3.2480997597   0.3741075719  -1.7362867675
C    2.5931666854  -2.0529291081   1.0970984285
C    2.9468893715  -2.1118194417  -1.6481334150
C    2.5676321531  -3.2601351264   0.4179350023
C    2.7560589220  -3.2953244515  -0.9549912029
C    2.9792189580   1.7958002083  -3.6434340936
C    1.3654409642  -0.0012100276  -3.2870076725
C    0.0237497599   1.3403614949  -0.0991043841
C   -2.3472368898   0.5464544846  -0.1756059497
C   -4.5161048246   0.0679386727  -0.4888117545
C   -3.3688456348  -0.7066006331   1.4012005247
C   -4.5600414524  -0.6507729431   0.7000536785
C   -5.6295653188   0.8818761956  -2.4159025873
C   -2.1155088788  -1.4289127556   3.2759593693
H    3.3139206620   1.1116170888   0.5995797287
H    2.4927374653  -2.0450779212   2.1723963287
H    3.1072535267  -2.1454877640  -2.7177088439
H    2.4236244591  -4.1772873740   0.9724587700
H    2.7634192993  -4.2379196074  -1.4843866840
H   -0.5722243155   0.1644650945   1.4797614346
H    2.6573701566   1.6727748043  -4.6754543108
H    4.0535192465   1.9578996129  -3.6453682251
H    2.4890225556   2.6810433191  -3.2325616371
H    0.9844232220  -0.6735610020  -2.5258142424
H    0.6224832506   0.7827267385  -3.4403381320
H    1.4640352043  -0.5581884766  -4.2189463214
H   -5.4606544575  -1.1310501523   1.0529370465
H   -5.3804143559   1.9305301647  -2.2573665938
H   -6.6426937394   0.8107076414  -2.8013441220
H   -4.9397803215   0.4529922574  -3.1419226052
H   -2.3305779908  -2.0209789597   4.1607867955
H   -1.7880070639  -0.4371839758   3.5890756963
H   -1.3258968211  -1.9209961503   2.7076386035
H   -1.3482183888   1.6718226543  -1.5343254477
*