! 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   -2.1585689596  -0.8720888816  -1.2526861954
O    4.2104098190  -0.0050666799  -0.1575768484
O   -2.1311276473  -2.2663302436  -0.8550152849
O   -2.7483287043  -0.4925311440  -2.5171026915
O    1.3614050395   3.4353142954  -1.0637743502
O   -0.9527475752   1.8013558820  -1.5888061421
O   -2.2721981455  -2.1634049612   2.6229907618
O   -0.5534764984  -1.2047238444   1.5619421693
N    3.0608141844   1.9435047732  -0.5365686829
N    1.1472100090   1.0980750038  -1.0480336924
N   -0.5498468543  -0.4163362454  -1.2656400808
N    1.9728672927   0.0277034042  -0.7722961948
C   -2.9211734359   0.0766333416   0.0346089454
C    3.0957749172   0.5821447219  -0.4801149089
C   -2.7265474438  -0.2521829793   1.3779782085
C    1.7938230879   2.3178864200  -0.9070132205
C   -0.1896712151   0.9047441046  -1.3259929789
C    4.2229450571  -1.4496619803  -0.1467430220
C   -3.8032794347   1.0774773838  -0.3390091720
C    5.6400706450  -1.9028130223   0.1004817887
C    4.1563983039   2.8444254304  -0.2534158752
C   -3.4341145299   0.4526540955   2.3414152719
C   -4.4891294217   1.7819941368   0.6388630555
C   -4.3026419020   1.4713520277   1.9742814934
C   -1.7258561131  -1.2608245173   1.8371749585
C    6.6165073600  -1.4876666647  -0.9891030502
C   -1.3988584761  -3.1405260487   3.2049733653
H    0.1073761358  -1.0879067424  -0.8776297393
H    3.8566695772  -1.8157117669  -1.1086585450
H    3.5505174112  -1.8018306441   0.6376750316
H   -3.9689149884   1.3115852471  -1.3797892980
H    5.9775483148  -1.5471115726   1.0767874716
H    5.6029459779  -2.9922662670   0.1687316114
H    4.5355210064   2.6774492267   0.7513652412
H    4.9590634111   2.7146467683  -0.9750229154
H    3.7886305696   3.8634534438  -0.3196065747
H   -3.2973715689   0.2213059042   3.3887425175
H   -5.1718541539   2.5679540959   0.3491404965
H   -4.8370186494   2.0174285887   2.7390105774
H    7.6042445267  -1.9076215693  -0.8002950044
H    6.2901045332  -1.8421627569  -1.9683624450
H    6.7305623739  -0.4052366823  -1.0478523410
H   -0.9009898603  -3.7303013283   2.4358739891
H   -2.0354098861  -3.7863519862   3.8012178114
H   -0.6545830625  -2.6699009412   3.8466164016
*