! 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   -1.6773964723  -1.7265064426   0.0212748956
S   -3.6388825232   2.0583629371   0.3375225129
O   -1.4109464438  -2.1261554906   1.3858594001
O   -2.3059407251  -2.6689716424  -0.8788564801
O   -1.3807270139   2.5197043432   1.9402511909
O   -1.0067792256  -0.5566250947  -2.5861561144
O   -0.2917471865   0.5815035446   1.6632518478
O    3.5912330126  -1.1140716601   1.6692652885
N   -0.1989228417  -1.2839104298  -0.5938738227
N    1.1649160307  -0.1669857033  -2.1144486257
N    3.3231950152   0.5352269336  -1.9165210703
N    2.3272114618  -0.6853085272  -0.1724218398
N    4.5482804963   0.0523712861   0.0342472874
C   -2.6533329299  -0.2542599119  -0.0260910275
C   -2.3922085945   0.9246444750   0.6318675908
C   -3.8588230306  -0.2323703713  -0.7619466131
C   -4.4941340630   0.9670517098  -0.6448810841
C   -0.0825688946  -0.6695984543  -1.8106045770
C   -1.2388828903   1.2975891125   1.4610761234
C    2.3095622644  -0.1095546964  -1.3654449572
C    4.4243713384   0.5912804674  -1.1709339733
C    3.4709485463  -0.5741534439   0.4809805579
C    5.6021965704   1.2882800019  -1.7461029281
C   -0.3138748000   3.0415800624   2.7389861991
C    2.4720688879  -1.7981394369   2.2383677091
H   -4.2391842395  -1.0547771255  -1.3464574674
H    0.6024230413  -1.2370003142   0.0485777488
H   -5.4291437143   1.2555904111  -1.1000497865
H    6.1346604180   0.6033922867  -2.4098485848
H    5.2983404340   2.1463801014  -2.3416098376
H    6.2930868012   1.6065734179  -0.9701480023
H    0.6100077808   3.1037554743   2.1654749298
H   -0.6250635715   4.0389744715   3.0322543570
H   -0.1541017241   2.4347027719   3.6289747692
H    2.1467977907  -2.6261678957   1.6095706274
H    1.6433531776  -1.1149912604   2.4175265306
H    2.8224311869  -2.1902586235   3.1881182950
H    1.2203250406   0.2852662731  -3.0183838598
*