! 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    1.9356196831  -0.9697056177  -1.5697612367
O    2.5096880616  -2.1985338495  -2.0652908959
O    2.0044859177   0.2242782761  -2.3807376616
O    1.5010438133   2.4440668802   1.6221782623
O    0.5225733016   1.5300812308  -0.1680297389
O    0.6691807549  -2.9415154198   0.1616497087
O   -2.7864118827   1.7766614949  -2.1488721172
O   -5.2156020279   0.1279052883   1.4421456954
N    3.6081145953  -1.3445778871   0.5988847570
N    0.3268055389  -1.1941852439  -1.2478453331
N    3.9812071436  -0.8081148964   1.7522482484
N   -1.3521797916  -1.9393724928   0.1794728897
N   -2.0616401073  -0.0877914542  -1.0341938647
N   -3.2870551315  -0.9220468022   0.8030322746
C    2.6353713446  -0.6212782558   0.0142656820
C    2.3695052196   0.4568449666   0.8488102085
C    3.2500213976   0.2735109914   1.9192754910
C    4.2535507251  -2.5754076779   0.1731585892
C    1.3696062006   1.5149434968   0.6916488895
C   -0.0698524295  -2.0841179958  -0.2781732638
C    0.5512680374   3.5270395234   1.6186213452
C   -2.2694598112  -0.9279907996  -0.0372493280
C    0.9071239698   4.4548749018   2.7501883940
C   -2.9479818583   0.8926532074  -1.1797858897
C   -4.1713976770   0.0514761693   0.6345876700
C   -4.0529937351   1.0187317101  -0.3555507141
C   -1.6504638678   1.6756300362  -3.0060372777
C   -5.3602378892  -0.8349947891   2.4839482502
H    3.3691932750   0.8816216862   2.8010212574
H   -0.3237593605  -0.4276561469  -1.4747233700
H    3.5247729733  -3.3701323673   0.0517594192
H    4.9487889300  -2.8477803327   0.9589243389
H    4.8050170961  -2.4297245947  -0.7503732434
H   -0.4559135220   3.1250295196   1.7421209990
H    0.5946486176   4.0456890071   0.6596026554
H    0.8557644524   3.9531971189   3.7163332691
H    1.9038557853   4.8780150935   2.6268350059
H    0.1954484868   5.2797348035   2.7655976136
H   -4.7752576690   1.8123326874  -0.4771906604
H   -0.7211210665   1.8184364059  -2.4562283582
H   -1.6254006170   0.7233176313  -3.5352756250
H   -1.7582247488   2.4789610153  -3.7293773335
H   -6.2710998942  -0.5617064865   3.0090539399
H   -5.4644264097  -1.8447910050   2.0887747660
H   -4.5230192333  -0.8038987506   3.1803662665
H   -1.5997632879  -2.5873436273   0.9162619171
*