! 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    1.6741211253   0.4419807997  -0.3262832362
O    1.9664033080   1.6123960433   0.4809611436
O    1.6137709595   0.5549086586  -1.7709549987
O    4.4547911689   1.3130484889  -0.8549752205
O    5.3190849539   1.4096114348   1.2091276041
O   -5.9950932976  -0.0984548854   0.9188786181
O    0.5610363933  -0.3060252446   2.3217413053
N    0.1809498676  -0.1551979407   0.0856144820
N   -1.5711554253  -0.4308916216   1.5875890592
N   -2.3376906846  -0.0883923917  -0.5733064633
N   -3.8163510607  -0.2793441331   1.2493309689
N   -4.6640216847   0.1292973394  -0.9187158708
N   -3.1824313507   0.3156948674  -2.6536698920
C    2.7969218422  -0.8480636177   0.1597127258
C    4.1063935584  -0.5196229973   0.5147172953
C    2.3447732939  -2.1545803019   0.2349919710
C    4.9401984528  -1.5188895439   0.9948792392
C    3.2021104440  -3.1477086706   0.6860596185
C    4.4913195299  -2.8286732590   1.0776741941
C    4.6817449931   0.8458494518   0.3562107967
C   -0.2167347789  -0.2875733145   1.3928353435
C   -2.6134720585  -0.2590944369   0.7072247402
C   -3.4005847179   0.1152269436  -1.3620977833
C   -4.7980256485  -0.0754491620   0.3714816574
C   -7.1544955763   0.2266668223   0.1347454630
C    4.8506575171   2.6581221219  -1.1368243491
C   -7.3451110624   1.7193588581   0.0081406721
C   -1.8649163383   0.3628170670  -3.2429884154
H    1.3299046389  -2.4108409906  -0.0349843757
H   -0.5691145389  -0.1142577501  -0.6279040273
H    5.9535037031  -1.2767495116   1.2851830636
H    2.8496020325  -4.1676288088   0.7445659219
H    5.1544195390  -3.5987056877   1.4459893764
H   -7.1001833112  -0.2550626037  -0.8406300775
H   -7.9818386828  -0.2184258563   0.6843980615
H   -3.9844867941   0.4913091080  -3.2359723013
H    4.3859542934   3.3592171963  -0.4452693252
H    5.9332720644   2.7654594928  -1.0958842609
H    4.5053530983   2.8624501351  -2.1451908271
H   -6.5395024087   2.1917082750  -0.5521610104
H   -8.2774762267   1.9138161672  -0.5224149352
H   -7.4148968077   2.1948509531   0.9864812682
H   -1.2671730766   1.1795570956  -2.8385689087
H   -1.9793701335   0.5262533527  -4.3097651160
H   -1.3256897554  -0.5730801863  -3.1019871754
H   -1.8400205977  -0.5567384402   2.5548419454
*