! 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   -2.1164585530  -0.5033714430   0.0984659758
O   -0.4875472029  -0.6928613275   0.0129770644
O   -2.5354659060   0.2828617752  -1.0345617037
O   -2.4582109215  -0.1039221488   1.4397718908
N    2.0621594941   2.4319781809   0.0252314606
N   -0.1071326947   1.5391330622   0.3334584422
N   -2.5646006274  -2.0542844715  -0.1258591083
N    0.3156378778   3.7703222183   0.6624952981
C    2.1661683115  -1.2858612617  -0.6695381028
C    2.5131716850  -2.1015878880   0.5782150277
C    1.6864289921   0.0956326860  -0.3368873682
C    3.0124669311  -3.5085081971   0.2682570816
C    2.5128078350   1.2238794252  -0.2903866854
C    0.3714426184   0.3681434356   0.0079702405
C    1.9600172992  -4.4092948550  -0.3627631302
C    0.7642878119   2.5500486375   0.3212690176
C    3.9676233227   1.1106973472  -0.6142167907
C   -1.0842139728   4.0930018176   0.8372069905
C   -2.3190115046  -2.6127983018  -1.4554514999
C   -2.2398221770  -2.9862141212   0.9542166654
C   -1.8781082953   4.1604591588  -0.4566388209
H    3.0462327776  -1.2260743666  -1.3136164203
H    1.4072131959  -1.8061370465  -1.2571897754
H    1.6351334143  -2.1650753050   1.2284878004
H    3.2764938020  -1.5651353338   1.1493490592
H    3.8872333423  -3.4486191600  -0.3865485423
H    3.3615333237  -3.9664419424   1.1971314244
H    1.6448048883  -4.0545916562  -1.3451248157
H    2.3374932569  -5.4241161767  -0.4940487920
H    1.0676370877  -4.4712111348   0.2646039021
H    4.4555799720   0.3544958684   0.0021632094
H    4.4724201816   2.0603504627  -0.4558660365
H    4.1158032687   0.8168839277  -1.6548950743
H    0.9605264281   4.5311444025   0.5276179868
H   -1.5369203792   3.3667368126   1.5116877953
H   -1.1214238855   5.0551382928   1.3460683659
H   -1.2700618537  -2.8758588191  -1.6099178025
H   -2.6365253889  -1.9286628212  -2.2358060515
H   -2.9165238628  -3.5163839843  -1.5477608302
H   -1.1870160497  -3.2788986007   0.9497309996
H   -2.4922963023  -2.5703772958   1.9243600504
H   -2.8442868757  -3.8786095365   0.8112943240
H   -2.9068779691   4.4561401307  -0.2465882053
H   -1.9064114204   3.1918088253  -0.9544970703
H   -1.4553781702   4.8924665484  -1.1455806238
*