! 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    1.7543577193  -0.8202303864   1.5677584061
O    1.7538879475   0.4329703944   2.2877412501
O    2.2086041871  -2.0185731845   2.2343629834
O    2.1870891202   2.5598614927  -1.6072895861
O    0.7019378911   1.6357831058  -0.2062108083
O    0.6448782607  -2.8581463794  -0.2105727000
O   -2.9904049542   1.8933510947   1.6707635911
O   -5.5663345640  -0.4011014091  -1.4338559283
N    3.6629976209  -1.4448940060  -0.3302742477
N    0.1991421993  -1.0234266382   1.0486744136
N    4.2661544535  -0.9744244144  -1.4119095422
N   -1.4127753477  -1.9385945231  -0.3482105030
N   -2.1834763219  -0.0067044242   0.6873477741
N   -3.4898357834  -1.1847030477  -0.8854833437
C    2.6900521081  -0.6140661969   0.0876385443
C    2.6712462984   0.4660528158  -0.7835787609
C    3.6877503420   0.1736504238  -1.6971950391
C    4.1063987302  -2.7215093697   0.2041357555
C    1.7442980840   1.6001950276  -0.8128436445
C   -0.1351450178  -1.9975952579   0.1446594111
C    1.3598548662   3.7233067575  -1.8008855403
C   -2.4017673670  -0.9924880099  -0.1643337895
C    1.4324205595   4.6886655252  -0.6418132981
C   -3.1554213279   0.8890924121   0.8278263190
C   -4.4487551082  -0.2811849320  -0.7376701803
C   -4.3424595935   0.8056137273   0.1218614833
C   -1.7730518743   1.9850128237   2.4102698646
C   -5.7122674959  -1.5004198505  -2.3304057650
H    4.0049731114   0.7461540970  -2.5531182283
H   -0.4743826774  -0.2533089030   1.1849999847
H    4.6245243634  -2.5889087346   1.1491846506
H    4.7945487007  -3.1403355911  -0.5212333917
H    3.2684198161  -3.3973538928   0.3294943767
H    0.3326437319   3.4175049085  -2.0033929943
H    1.7558216069   4.1820115522  -2.7042518223
H    0.9027237646   5.6008338021  -0.9159380161
H    0.9678907670   4.2940077265   0.2596425029
H    2.4630515961   4.9611270373  -0.4148065904
H   -5.1322536265   1.5332360217   0.2328954028
H   -1.6031261649   1.0978394390   3.0195947389
H   -0.9205408101   2.1548288308   1.7542185901
H   -1.8916804419   2.8428079381   3.0655495379
H   -6.6867836401  -1.3720637659  -2.7928014502
H   -4.9459255309  -1.4947197457  -3.1043798866
H   -5.6885597710  -2.4543796513  -1.8050608348
H   -1.6350886223  -2.6687055198  -1.0121954080
*