! 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    1.8275574001   0.8187956421   1.8397774605
O    1.9437667909   2.1952712955   1.4168371681
O    2.1203907218   0.4260227002   3.1969842792
O    0.0260596366  -1.2038169555  -1.2976391113
O    0.4209885799  -1.7350428557   2.1073915767
O   -5.5538679839  -0.4438676658  -0.8139882390
O   -2.6211030765   3.1328910581  -0.4108951863
N    2.7836950074  -0.0960091599   0.8721577272
N    1.6211156216  -2.7524076103  -0.8556269435
N    0.2446401392   0.4414389628   1.4977725924
N   -1.5640710268  -1.0051896523   1.3185892715
N   -3.5465811261  -0.7364087026   0.2398990234
N   -2.0644037801   1.0879469635   0.4444463567
C    2.9352336286   0.2137163826  -0.5069621467
C    2.2510790370  -0.4904115151  -1.4961391261
C    1.2062425420  -1.5219226841  -1.1854907198
C    3.8198086862   1.2261805377  -0.8589400916
C    2.4626921319  -0.1653208982  -2.8319776528
C    4.0203764897   1.5454585680  -2.1913423151
C    3.3444762864   0.8448769562  -3.1804118822
C    0.6692067441  -3.7808100551  -0.4875719826
C    3.0084000620  -3.1328856644  -0.6930931018
C   -0.2487071525  -0.8231417984   1.6625709116
C   -2.4185059158  -0.1724148087   0.6298795027
C   -4.4017694200   0.0526833238  -0.3950919394
C   -2.9298427778   1.8644080631  -0.1988597283
C   -4.1507531044   1.3955345196  -0.6508842128
C   -5.8395334672  -1.8219355258  -0.5829652570
C   -1.3602980330   3.6212208174   0.0434229949
H    2.8513198164  -1.0650504061   1.1662281470
H    4.3632047056   1.7517382782  -0.0860339958
H    1.9365926833  -0.7103023883  -3.6051619347
H    4.7127689375   2.3327927835  -2.4559374397
H    3.5037559314   1.0829676762  -4.2232717046
H   -0.3672193192   1.1410143750   1.0548681625
H    0.8243806397  -4.6666247299  -1.1053691056
H   -0.3495643730  -3.4345141086  -0.6289088668
H    0.8012136457  -4.0658113688   0.5570202654
H    3.6855897573  -2.3937028093  -1.1105327357
H    3.2569919445  -3.2868406937   0.3595755461
H    3.1925890367  -4.0728238330  -1.2134699031
H   -4.8569566801   2.0283673759  -1.1676486184
H   -5.8669721706  -2.0558374984   0.4806724779
H   -5.1174771186  -2.4709554275  -1.0770900416
H   -6.8234548937  -1.9914916537  -1.0109955872
H   -0.5313639433   3.1204994543  -0.4582260110
H   -1.2544393957   3.5245063822   1.1239063906
H   -1.3412795156   4.6750566529  -0.2191205497
H   -1.8788819550  -1.9625410981   1.4030268552
*