! 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    1.8032511515  -1.1188286320  -1.3682669778
O    2.2379333414  -2.4093981941  -1.8500964407
O    1.8568645538   0.0241145634  -2.2510938328
O    2.1817860159   2.6148347696   1.4051936912
O    0.7504260620   1.5655062051   0.0366893418
O    0.6011369972  -2.8782885523   0.6221222211
O   -5.5222320747  -0.2842655207   1.4718073441
O   -2.9042140613   1.6700106798  -1.9177624393
N    3.6566585042  -1.5162394061   0.6418736154
N    0.2299562657  -1.2114966412  -0.8718489244
N    4.2264755122  -0.9261469954   1.6826764708
N   -1.4341402071  -1.9048054505   0.5940565862
N   -3.5020592840  -1.0526015251   0.9865687420
N   -2.1449359604  -0.1060044372  -0.6972803661
C    2.7042324322  -0.7359169065   0.0981625202
C    2.6687394425   0.4401985548   0.8345762400
C    3.6524604644   0.2518854373   1.8097812395
C    4.1071478620  -2.8485819709   0.2754060736
C    1.7624856395   1.5822901375   0.6938340788
C   -0.1497102646  -2.0523208208   0.1429342051
C    1.3689585220   3.8042294915   1.4284519280
C   -2.4026419482  -0.9736496192   0.2718136927
C    1.5504286804   4.6507676269   0.1910988605
C   -4.4467299080  -0.1556435947   0.7100989596
C   -3.0938501285   0.7785053339  -0.9635615959
C   -4.3014205563   0.8084513754  -0.2745398452
C   -6.5975139282   0.6316541392   1.3006692319
C   -1.6725713307   1.6642525711  -2.6399213683
H    3.9468095063   0.9191322981   2.6032954231
H   -0.4132480431  -0.4451886498  -1.1194970665
H    4.6185639631  -2.8384967659  -0.6824670709
H    3.2741667898  -3.5422731668   0.2462049251
H    4.8035433564  -3.1625223008   1.0444912987
H    1.7086282819   4.3409596941   2.3116358602
H    0.3227325894   3.5363870380   1.5805943870
H    1.1679721414   4.1656325390  -0.7055802710
H    1.0016538861   5.5836145433   0.3234304268
H    2.5988216757   4.9031910199   0.0326095947
H   -5.0551240453   1.5428768953  -0.5135888609
H   -7.0296932780   0.5600437251   0.3015251969
H   -7.3508200510   0.3531649322   2.0317944384
H   -6.2816687641   1.6585292827   1.4903957272
H   -1.5135794863   0.7180550790  -3.1570541879
H   -1.7617330453   2.4577063990  -3.3762672137
H   -0.8277395345   1.8788233625  -1.9868122401
H   -1.6829668135  -2.5383202122   1.3425843566
*