! 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    1.1167069693   1.1757661515  -1.8857834762
O    1.1275177767   0.4191892119  -3.1138398430
O    0.8952626149   2.6033112558  -1.8969228916
O    2.9948730337   0.6939454942   1.6470769486
O    0.3789720137  -1.5949356863  -1.0644120962
O   -5.7360348187  -0.5528173630   1.6979650294
O   -3.3834303433   3.2116305050   0.3411924373
N    2.5361653022   0.9255132184  -1.1053089766
N    2.2097039776  -1.3410157974   2.1993061096
N   -0.1050495138   0.6185689432  -0.8930188475
N   -1.5340863210  -0.9914114893  -0.0282434867
N   -3.6261663385  -0.7827217695   0.8461809955
N   -2.4390026928   1.1382219225   0.1629565065
C    3.2253811289  -0.3111713281  -1.1039740635
C    3.3959206990  -1.0274313135   0.0867107642
C    2.8375679553  -0.4997717426   1.3681831019
C    3.7967983714  -0.7734904075  -2.2815484843
C    4.1843226986  -2.1742922844   0.0749341212
C    4.5424770871  -1.9409155851  -2.2824166819
C    4.7516660472  -2.6363918560  -1.1010424891
C    1.7772256537  -0.8436937585   3.4929316786
C    1.7011683462  -2.6529540337   1.8448067427
C   -0.3655351231  -0.7098056995  -0.6987521826
C   -2.5753084155  -0.1644909450   0.3407214031
C   -4.6436086118  -0.0055098943   1.1923332809
C   -3.4684526837   1.9037227344   0.5118016570
C   -4.6303919933   1.3767539437   1.0464624231
C   -5.7989588735  -1.9693798885   1.8463516070
C   -2.1939813475   3.7558307532  -0.2292145673
H    2.5833565954   1.4224725844  -0.2167541172
H    3.6838649311  -0.2063764814  -3.1940406368
H    4.3620505237  -2.7143889992   0.9956097665
H    4.9832294089  -2.2907580512  -3.2059753473
H    5.3603335336  -3.5298957794  -1.0916669363
H   -0.8271489770   1.2875570879  -0.5829788369
H    0.8292792119  -0.3066279173   3.4230904081
H    2.5209150150  -0.1832563504   3.9301793044
H    1.6420817135  -1.6894154058   4.1634643343
H    1.8442686422  -2.8723857196   0.7939056609
H    2.1823355633  -3.4329720247   2.4353080552
H    0.6297423421  -2.6901640847   2.0469908500
H   -5.4701060248   1.9949869721   1.3274313566
H   -6.7868655347  -2.1770922346   2.2477126238
H   -5.0456946302  -2.3351374419   2.5432236379
H   -5.6865096535  -2.4810167287   0.8911986648
H   -1.3213154798   3.5550212049   0.3923335223
H   -2.3538240634   4.8292014925  -0.2736094820
H   -2.0272714990   3.3835718836  -1.2401287858
H   -1.6911551432  -1.9778219399   0.1317643829
*