! 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   -2.5647947252  -0.2177668009   1.0169090361
O   -1.0530387593   1.0482521361  -2.1868213222
N   -1.9110626104  -0.2888880692  -0.5425070372
C    0.9709081799  -0.8955861514   1.0380709759
C    0.3434412779  -2.1483208553   0.4248036204
C    2.3637638791  -0.5946720793   0.4966866976
C   -0.1402454353  -1.9947993578  -1.0200837542
C    2.9599653761   0.6796940766   1.0817975244
C   -1.5932417616  -1.5649099223  -1.1648193128
C    4.4089196809   0.9365089226   0.6783979448
C    4.6093384744   1.1521989187  -0.8150733749
C   -1.5614889687   0.9239386540  -1.0737025481
C   -1.9026600402   1.9671325747  -0.1218680056
C   -2.4324610131   1.4878686168   1.0160874821
H    1.0364955686  -1.0268210612   2.1220398355
H    0.3280932049  -0.0230618765   0.8847878258
H   -0.4859633619  -2.4932817957   1.0504613017
H    1.0852397173  -2.9508500376   0.4660892823
H    2.3280843839  -0.5203916528  -0.5944255463
H    3.0233247062  -1.4406694717   0.7212607700
H   -0.0629289998  -2.9525770506  -1.5397835428
H    0.5016583621  -1.3044795693  -1.5728317671
H    2.9024141367   0.6286031076   2.1738290780
H    2.3435557898   1.5364264739   0.7875675783
H   -2.2510997116  -2.3193822928  -0.7313677847
H   -1.8632717372  -1.4931573713  -2.2185470405
H    4.7739807081   1.8152713590   1.2166161304
H    5.0297953793   0.0994491541   1.0125948039
H    4.3633149047   0.2627094751  -1.3966388446
H    3.9852412666   1.9690388559  -1.1838488271
H    5.6461389078   1.4056119498  -1.0408204528
H   -1.7361152194   3.0135889025  -0.3273221283
H   -2.7716925644   2.0475896204   1.8756024557
*