! 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   -1.7152443913  -0.3523181544  -1.9263433026
S   -3.7933789457   1.3391901627   1.4027991862
O   -2.3541183391  -1.5043507539  -2.5271120988
O   -1.3639846350   0.7730465669  -2.7653285790
O   -1.4247155004   2.8351208202   1.4736601511
O   -1.2552636500  -2.3720018154   0.1447868075
O   -0.3178577567   1.9254018681  -0.2506305160
O    5.2606841790  -1.2708206141   1.6777569761
N   -0.2940660702  -0.8263760941  -1.2115124380
N    0.9367615654  -1.9227176043   0.4298988613
N    2.2569024269  -0.3876803524  -0.7148655530
N    3.0931846030  -1.6399096234   1.0911278778
N    4.4785412344  -0.0929071319  -0.0317296901
C   -2.7511267466   0.1616870895  -0.5914014617
C   -2.4866871183   1.1633625279   0.3125694449
C   -4.0071435138  -0.4544638024  -0.3972009219
C   -4.6777749149   0.0975047632   0.6524587050
C   -0.2761539483  -1.7469009166  -0.2012338085
C   -1.2885705168   2.0013625196   0.4586960522
C    2.1337641127  -1.2839400752   0.2481633598
C    3.4576402650   0.1882555384  -0.8165225341
C    4.2357924435  -1.0114991058   0.9018465457
C    3.6345625310   1.1864966894  -1.9003885233
C   -0.3238608511   3.6999014299   1.7716375934
C    5.1119236257  -2.2225700564   2.7326930270
H   -4.3978984625  -1.2621435843  -0.9953427240
H    0.5580243898  -0.2687312564  -1.3729152621
H   -5.6539148420  -0.1798092094   1.0200575685
H    3.6429673831   0.6765883906  -2.8656753605
H    2.8012483807   1.8877207242  -1.9163781129
H    4.5666528979   1.7328144112  -1.7907321064
H   -0.6406619168   4.2984696979   2.6201526262
H    0.5618016223   3.1258508206   2.0428334582
H   -0.0967219186   4.3535943008   0.9303334209
H    4.8729123727  -3.2120932123   2.3461094467
H    4.3462980151  -1.9131171124   3.4425080258
H    6.0748762474  -2.2547642103   3.2333214068
H    0.9160902623  -2.6021195029   1.1800145022
*