! 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   -1.7273175715  -1.7916068516  -0.0072243203
S   -3.4778172331   2.1109776762  -0.0310217821
O   -2.3963843965  -2.7520874760   0.8444665462
O   -1.5082364381  -2.1120150533  -1.4021657968
O   -1.1185887243   2.6261331148  -1.4441833139
O   -0.9245475669  -0.7480615597   2.6300940736
O   -0.1656630434   0.5995251265  -1.4038675968
O    3.3784192278  -1.1519611034  -1.9367751471
N   -0.2138508748  -1.4819283496   0.6019845675
N    1.2017777207  -0.2949460092   2.0176637945
N    3.2310998921   0.6491907858   1.5830218649
N    2.2629714422  -0.8112879834   0.0174178866
N    4.3235109389   0.2120504663  -0.4554055171
C   -2.6195293450  -0.2736839215   0.1465240747
C   -2.2740977138   0.9478206382  -0.3848654950
C   -3.8535177200  -0.2581109926   0.8335297753
C   -4.4266063573   0.9780937312   0.8057604876
C   -0.0442792631  -0.8450686297   1.8031802131
C   -1.0711377907   1.3451870078  -1.1299899686
C    2.2662825090  -0.1530423277   1.1662013733
C    4.2461463385   0.7938771060   0.7343441980
C    3.3047847772  -0.5756753044  -0.7614467438
C    5.3790245859   1.6540026395   1.1586611081
C    0.0089301705   3.1810256742  -2.1311587354
C    2.3073932376  -1.9957602746  -2.3673729795
H   -4.2996553966  -1.1097024540   1.3219717519
H    0.5622442888  -1.4302031831  -0.0710266333
H   -5.3671621680   1.2691141424   1.2475005331
H    5.8789017638   2.0994914739   0.3023792069
H    5.0501252991   2.4342560867   1.8404058869
H    6.1125273226   1.0411218126   1.6877036029
H   -0.2399253260   4.2215944812  -2.3138070279
H    0.9060960754   3.1248606097  -1.5157251988
H    0.1821924743   2.6763483583  -3.0802768186
H    2.1830333548  -2.8523815967  -1.7060579247
H    2.5920278669  -2.3467629144  -3.3545150806
H    1.3724046175  -1.4418836306  -2.4425007010
H    1.2890169681   0.1944054549   2.8996796531
*