! 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   -1.6925574051  -1.7306961208  -0.0057400314
S   -3.6469704915   2.0524965115   0.3510336619
O   -1.4429285995  -2.1723431012   1.3488928145
O   -2.3035136001  -2.6506642916  -0.9413175955
O   -1.3348563857   2.5261208456   1.8725480162
O   -1.0135005059  -0.5103760016  -2.5791127939
O   -0.3500097258   0.5181298772   1.7394884280
O    3.6143131961  -1.1278900290   1.6516849671
N   -0.2129186806  -1.2543233727  -0.5908385384
N    1.1532216205  -0.1156141821  -2.0952756596
N    3.3103844773   0.5821495742  -1.9014300556
N    2.3283641362  -0.6667592541  -0.1685008763
N    4.5532795851   0.0659467865   0.0279904289
C   -2.6748028532  -0.2633039259  -0.0241856073
C   -2.4048106485   0.9123565896   0.6363880356
C   -3.8840195074  -0.2337168954  -0.7534827830
C   -4.5145410894   0.9674383630  -0.6265174121
C   -0.0916872207  -0.6281204647  -1.8014205189
C   -1.2497706043   1.2723776454   1.4696471025
C    2.3017718449  -0.0721678395  -1.3520934369
C    4.4185163012   0.6257738664  -1.1661194616
C    3.4797673327  -0.5679525353   0.4741883064
C    5.5898532141   1.3325682048  -1.7424571037
C   -0.2731969321   3.0286472269   2.6906787820
C    2.5063015036  -1.8274963918   2.2217996093
H   -4.2710136918  -1.0508106032  -1.3413762658
H    0.5850291834  -1.2284136900   0.0555172212
H   -5.4524228176   1.2601487335  -1.0733104042
H    6.3016440165   1.6174366997  -0.9725374570
H    6.0995056720   0.6679753707  -2.4438700045
H    5.2794102434   2.2138214996  -2.2997018627
H   -0.2092756484   2.4812963665   3.6301566723
H    0.6821160391   2.9786101957   2.1695588311
H   -0.5218336885   4.0655355318   2.8920292875
H    1.6673518653  -1.1563215465   2.4040367205
H    2.8633112319  -2.2173130868   3.1706908975
H    2.1905331651  -2.6582259808   1.5904239454
H    1.2049559711   0.3495521790  -2.9928655696
*