! 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   -0.5278566801   1.9230975593   1.2840207034
S    5.1897874588  -0.1411471220  -0.4032883114
O   -1.7079048298   2.6649172484   0.8743794552
O    0.1071387586   2.2305007054   2.5482120263
O   -1.5785008093   0.8973709364  -1.5711876827
O    5.8536229969  -1.0933707401   0.4755934056
O    5.8489836667   0.2874327234  -1.6289232174
O   -1.5677706010   2.8970454728  -2.5725232634
O    1.0275972118  -0.5776790511   1.5593175435
O   -3.6733231858  -5.2227682310  -0.0306028328
O   -5.1944940030  -0.9185939446   0.7990387456
N    4.9439016653   1.2109481911   0.5011721145
N   -1.0286663798   0.3427628612   1.2919656367
N   -0.7079110279  -1.9445469379   1.0872717012
N   -2.1805283837  -3.5827627285   0.5234682297
N   -2.9602004315  -1.3927341568   0.9310926551
C    0.6988396743   2.0603043146   0.0070863165
C    3.0174212233   2.4019726204  -0.5354888390
C    4.4579652696   2.4454340828  -0.1002330792
C    2.0185885810   2.1709285149   0.4045380874
C    0.3358847592   2.2025938592  -1.3344783183
C    2.6599952514   2.5654001231  -1.8645405425
C    1.3322599432   2.4789691434  -2.2580107931
C   -1.0486031394   2.0635263852  -1.8748058126
C    3.6183841999  -0.8398580351  -0.8426329474
C   -0.1578316596  -0.7114062088   1.3370016260
C   -2.0133207343  -2.3110646826   0.8336869665
C   -2.8788093025   0.6094616578  -2.0962841825
C   -3.4285722373  -3.9647704923   0.2901582119
C   -4.2078440839  -1.7936968693   0.7018151559
C   -4.5145982717  -3.1001830687   0.3678833094
C   -2.5846632470  -6.1384690879  -0.1345157176
C   -4.9080213988   0.4085647845   1.2339335722
H    4.5959806410   3.2213903723   0.6519523197
H    5.1013631066   2.7107548742  -0.9365825094
H    2.2813111214   2.0841589330   1.4499647215
H    3.4200392955   2.7596135178  -2.6101615316
H    1.0782959366   2.6037282572  -3.3017488010
H    4.5868580167   1.0084609169   1.4288284319
H   -2.0161009470   0.1366441846   1.0849781868
H    3.0318281002  -1.0245371042   0.0539724135
H    3.8124216243  -1.7820882545  -1.3537499165
H    3.0797878161  -0.1742022029  -1.5117464048
H   -2.8773400642   0.6420194159  -3.1847470914
H   -3.6252051554   1.3053103232  -1.7156201396
H   -3.1135338194  -0.3999394462  -1.7742761415
H   -5.5274533675  -3.4258013039   0.1826628753
H   -2.0599588820  -6.2500862632   0.8133911438
H   -1.8776253017  -5.8368716306  -0.9062980856
H   -3.0297675066  -7.0900677936  -0.4106432012
H   -4.2820032537   0.9459380600   0.5212602094
H   -5.8685205421   0.9114858923   1.2949237947
H   -4.4363144925   0.4197403616   2.2158614610
H   -0.0386935338  -2.7028932080   1.0754366447
*