! 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    0.1036913850  -2.8206963764  -0.0357440212
O   -0.4951328545  -3.3648371795  -1.2540553767
O   -1.2021783191  -1.9206496059   0.5506089830
O   -2.8972374930   1.2840119634   0.5943724660
O    2.8437716890  -2.0874649855   0.7207383279
O   -0.4739173539   1.8816506317  -2.8390719274
O    3.4659598005   4.1481651666  -1.9143080826
N   -4.0519581171  -0.6560491823   0.7870774314
N    1.0195684675  -1.4952271797  -0.4996672733
N   -0.0574351418  -1.6244870910   2.5135965334
N    2.8415198780  -0.0745145158  -0.3004141207
N    1.1562536039   0.8857249464  -1.5822361435
N    3.1623258611   2.0311290399  -1.1018851289
C   -1.0623912728  -1.2865957955   1.7422838134
C   -2.0055923538  -0.3107573632   2.0558683259
C   -3.0330748747   0.1611244311   1.0743586218
C   -1.8538209029   0.3301307600   3.2740907882
C   -0.8135382188  -0.0339088218   4.1179959998
C    0.0635876114  -1.0097247269   3.6883658741
C   -4.2651469699  -1.9495650844   1.4006166466
C   -5.0321821657  -0.2903223351  -0.2151225020
C    2.2622548939  -1.2793275503   0.0244373469
C    2.3533536746   0.9899472077  -1.0300453939
C    0.7208323593   1.9335067246  -2.2747308989
C    2.7148783414   3.0664490886  -1.7989232635
C    1.4747370564   3.0826789996  -2.4265979546
C   -1.2697593634   0.7111515926  -2.6703988572
C    4.7372756662   4.1886616124  -1.2709414177
H   -2.5498568587   1.1054557511   3.5665249894
H    0.6259584086  -0.7555349221  -1.1031818903
H    0.9007210940  -1.3131198398   4.3036623712
H   -5.3032218397  -2.0257732814   1.7247100660
H   -4.0697314976  -2.7597549577   0.6973600999
H   -3.6414472777  -2.0882086665   2.2784344752
H   -4.7503803751   0.6293151309  -0.7162324825
H   -6.0138212675  -0.1531683380   0.2404688807
H   -5.1111591152  -1.0814420303  -0.9618052719
H    3.7686741965   0.0578956046   0.0818894472
H    1.1225308490   3.9346602640  -2.9889062211
H   -0.7859880131  -0.1723094737  -3.0875245729
H   -2.1885244409   0.8981981031  -3.2188256179
H   -1.5169910423   0.5424906771  -1.6217913640
H    4.6464273114   4.0804084595  -0.1906905053
H    5.1464853387   5.1692058038  -1.4974778927
H    5.4095828256   3.4229462003  -1.6562744135
H   -0.6805084060   0.4399209489   5.0793020813
*