! 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    1.4524475049   0.5907854794  -0.5869168031
O    1.2265030544   1.9636666550  -0.1782740618
O    1.9001966987   0.2949503434  -1.9344093266
O    4.2053297149   1.6345719653  -0.9540442817
O    5.3284468371  -0.1737234286  -1.6497116880
O   -3.6665543839   2.0824802590   0.6156192628
O    0.6018801632  -2.2235277303  -0.9993520058
N   -0.0117508679  -0.1428020827  -0.3210374302
N   -1.5817359327  -1.8362172284  -0.5737377104
N   -3.8435959771  -1.7653703430  -0.3442114183
N   -2.5653959466   0.1705003552   0.0525226090
N   -4.9027661812   0.2699220145   0.2801083933
N   -6.1115779076  -1.6282142251  -0.0727982040
C    2.5481237772  -0.2271753667   0.5507138622
C    3.9100580246  -0.3177179010   0.2572317867
C    2.0279305720  -0.8058043207   1.6967273532
C    4.7324354661  -1.0393324585   1.1107031350
C    2.8698007413  -1.4967495427   2.5560501142
C    4.2161334451  -1.6232695329   2.2579403377
C    4.5511247927   0.3642891808  -0.9025716734
C   -0.2646019662  -1.4464275050  -0.6619358225
C   -2.7083386245  -1.1080672362  -0.2745502303
C   -4.9267967741  -1.0322047953  -0.0468193731
C   -3.7061377348   0.8042616646   0.3079139714
C   -2.4012087555   2.7661850460   0.6477366357
C    4.6629998975   2.4048489284  -2.0693395579
C   -2.6728945602   4.2079122063   0.9903165271
C   -6.3242653256  -3.0069200013  -0.4414620339
H    0.9734317065  -0.7423884245   1.9267084794
H   -0.8198426175   0.4425652843  -0.0508818138
H    5.7876794661  -1.1257910122   0.8900606169
H    2.4627059140  -1.9465408461   3.4505069506
H    4.8705684392  -2.1739567082   2.9189676837
H   -1.7544293810   2.3063662735   1.3972610075
H   -1.9158730380   2.6874510652  -0.3267918450
H   -6.9136206779  -1.0509686288   0.1193085720
H    5.7493569341   2.4785875050  -2.0774660947
H    4.3172816028   1.9786907516  -3.0102509768
H    4.2349851331   3.3939135607  -1.9413073507
H   -1.7255967619   4.7445020338   1.0298634326
H   -3.2976505274   4.6896517929   0.2384248853
H   -3.1536485793   4.3077245426   1.9632516974
H   -5.7140300220  -3.6806500628   0.1547502517
H   -6.1115690025  -3.1869016743  -1.4946815527
H   -7.3667978018  -3.2455575608  -0.2598300177
H   -1.7445949215  -2.8058429666  -0.8130307999
*