! 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    1.6612043006  -0.6132715275   1.5744999725
O    1.6426002645   0.7304284206   2.1080697606
O    2.0530758110  -1.7126469091   2.4257024608
O    2.6427949456   2.5962662686  -1.4941483995
O    0.8128276677   1.6461287437  -0.6123329388
O    0.5673297578  -2.9010633436   0.0998833981
O   -3.0659368343   2.1156601508   1.1100043852
O   -5.7523533913  -0.8243101709  -1.2731334134
N    3.6285249520  -1.5327868436  -0.1451425079
N    0.1333669806  -0.8622244117   0.9985905125
N    4.3381703062  -1.1756323003  -1.2041862928
N   -1.4937087589  -2.0248232545  -0.1766435382
N   -2.2575759974   0.0683155893   0.4863806006
N   -3.6197770732  -1.4342391297  -0.7202593402
C    2.6899314565  -0.6116338949   0.1458000923
C    2.8159028102   0.4103293118  -0.7818860994
C    3.8709124895  -0.0068343808  -1.5967484691
C    3.9459974384  -2.7876763916   0.5149847242
C    1.9743804830   1.6026123327  -0.9355208781
C   -0.2087566470  -1.9882861812   0.2984154558
C    1.9504321158   3.8416893387  -1.7163475179
C   -2.4966628595  -1.0774379954  -0.1269017328
C    1.8347953732   4.6601113016  -0.4510291654
C   -3.2483138188   0.9552104657   0.5043424357
C   -4.5970219565  -0.5382344529  -0.6973537406
C   -4.4728387114   0.7055898764  -0.0900843587
C   -1.8142578073   2.3790384783   1.7432461973
C   -5.9190629624  -2.0941366437  -1.9002753123
H    4.2858619712   0.4877031159  -2.4600216377
H   -0.5392513592  -0.0790144177   1.0039832971
H    4.6410198125  -3.3141178879  -0.1292525003
H    3.0541737466  -3.3900842839   0.6424505834
H    4.4180641605  -2.6124621642   1.4773438566
H    0.9734057359   3.6515739127  -2.1618798439
H    2.5605275307   4.3594726620  -2.4534049271
H    1.1795125276   4.1968416798   0.2855508851
H    2.8107577473   4.8255110490   0.0050833310
H    1.4152757992   5.6352442889  -0.7003445084
H   -5.2774116577   1.4258674776  -0.0787461520
H   -1.9110642993   3.3671732853   2.1842190635
H   -1.6040211947   1.6590344678   2.5343876593
H   -0.9965113621   2.3909839243   1.0235482921
H   -5.8144510774  -2.9119513049  -1.1881507031
H   -6.9304564032  -2.0933002573  -2.2966060027
H   -5.2142479743  -2.2354885924  -2.7188397501
H   -1.7261327562  -2.8696820297  -0.6820815858
*