! 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    1.2903730927  -2.0186615322   0.9165568135
O    0.8474157428  -1.7299495604   2.2615294383
O    1.7017153105  -3.3616293776   0.5787430739
O    2.0331605287   2.5952983300   1.2984938781
O    0.4317431837   1.0281833906   1.2900163093
O    1.1950873345  -1.9049362199  -1.9907070225
O   -4.3460249320   1.6665329301  -3.1935984984
O   -3.6220139031   0.4303666029   1.2909311434
N    3.8005454391  -1.2884701685   0.0234511066
N    0.0441220296  -1.5566629444  -0.0668058343
N    4.6084758064  -0.2482986189  -0.1265513948
N   -0.8041513614  -0.8662284089  -2.1184844628
N   -2.6207040827   0.4065369038  -2.6079948478
N   -2.2076404500  -0.2374195319  -0.3746062633
C    2.6001647195  -0.9110410713   0.5005267906
C    2.6435011537   0.4660125794   0.6744922764
C    3.9327743119   0.8131913952   0.2595499016
C    4.2949406548  -2.6019210062  -0.3542666560
C    1.5783339583   1.3650139913   1.1236225921
C    0.2094295397  -1.4740875880  -1.4267426731
C    1.0989065383   3.6138053794   1.7040407944
C   -1.9305618851  -0.2024631145  -1.6704396315
C    0.8065866695   3.5680323662   3.1851627467
C   -3.7035503963   1.0673289643  -2.2026983463
C   -3.2862869712   0.4244996087   0.0147052451
C   -4.0988533451   1.1182570433  -0.8755457597
C   -5.5065229470   2.4330509920  -2.8938969658
C   -2.8040871347  -0.2699415568   2.2284461896
H    4.3846497862   1.7908219986   0.2199212681
H   -0.7470644827  -1.0419421439   0.3472213016
H    5.2940401514  -2.4553053548  -0.7481853668
H    3.6698310757  -3.0411362933  -1.1245219761
H    4.3487601609  -3.2627043698   0.5051891001
H    0.1849982304   3.5351640883   1.1141872224
H    1.5892432734   4.5479746485   1.4385079154
H    0.1737471638   4.4177845168   3.4425282711
H    0.2780982472   2.6616758539   3.4767336190
H    1.7204932985   3.6450780997   3.7739399458
H   -4.9706576958   1.6499318707  -0.5264017206
H   -5.2740012850   3.2662711542  -2.2290750910
H   -5.8622587462   2.8263284601  -3.8417387290
H   -6.2898485036   1.8176558025  -2.4493836375
H   -3.2971379133  -0.1556826674   3.1894420650
H   -2.7355910533  -1.3311089179   1.9898949000
H   -1.8069908710   0.1641775703   2.2867840690
H   -0.6479399052  -0.8151560879  -3.1167171711
*