! 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    1.7495079394   1.7640819004  -0.7432554218
O    2.8540543331   0.6103782922  -0.5431985915
O    1.6717398929  -1.7064521364  -0.0640881250
O    2.0337391983   2.6810478281   0.3269330180
O    1.7420796431   2.1781544870  -2.1191315338
O   -1.5622802546   1.8159691654   3.5210871752
O   -5.3165567126  -0.4628547991   2.0236137987
O   -0.0826383583  -0.0781873580  -2.2829908534
N    0.3118985788   1.0721165556  -0.3487094129
N   -1.6476499287  -0.1214140416  -0.6621224929
N   -1.5760134461   0.8659695788   1.4409816441
N   -3.4767719264  -0.3044927617   0.6758276913
C    2.9822363002  -0.4098470061  -1.4866146965
C    2.3778519390  -1.6367974558  -1.2011813115
C    3.7380789930  -0.2110468005  -2.6213963197
C    2.5515704088  -2.6767482614  -2.1080852666
C    3.9026989948  -1.2565816512  -3.5208883044
C    3.3070986412  -2.4789393943  -3.2577129935
C    0.9971408599  -2.9221570874   0.2495735736
C   -0.4343545265   0.2667695326  -1.1784188347
C   -2.2515408609   0.1664974900   0.5445554239
C    0.3122913475  -2.7455819841   1.5803344326
C   -2.1950670841   1.1243332143   2.5903418551
C   -4.0831161786  -0.0336163929   1.8239252934
C   -3.4837470778   0.6921388999   2.8466975409
C   -0.2274852772   2.2523934236   3.2716240157
C   -5.9724335976  -1.2005765141   0.9942904967
H    4.2041564199   0.7487657976  -2.7998998347
H    2.1038588632  -3.6449872277  -1.9329563540
H    4.4927054373  -1.1113778504  -4.4147911535
H    3.4288428723  -3.3006596490  -3.9505246624
H    1.7128822361  -3.7480021903   0.2996253441
H    0.2691082836  -3.1564337009  -0.5332253649
H   -0.0673197249   1.2408434934   0.5990495849
H   -2.2015198388  -0.6847114457  -1.2942296863
H   -0.2201219806  -3.6618105153   1.8328379766
H    1.0278724896  -2.5428133003   2.3770194978
H   -0.4164621682  -1.9353846122   1.5571360402
H   -3.9890745620   0.9042525346   3.7771843051
H   -0.1818071420   2.9463266773   2.4321265232
H    0.0851690045   2.7720428830   4.1726131961
H    0.4450930056   1.4116716979   3.1000235381
H   -6.9674264855  -1.4117155436   1.3757312594
H   -6.0570243471  -0.6226950533   0.0748623621
H   -5.4623086633  -2.1402482871   0.7853341554
*