! 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   -1.6880877772  -1.7344930246   0.0203954444
S   -3.6152663752   2.0677248637   0.3316556877
O   -1.4217314477  -2.1311346514   1.3862279618
O   -2.3284763335  -2.6746890160  -0.8745967452
O   -1.3374433586   2.5197867286   1.9117847340
O   -1.0143657300  -0.5734789906  -2.5903599839
O   -0.2691411469   0.5698580940   1.6368567553
O    3.5801304494  -1.1250209464   1.6718035834
N   -0.2071617702  -1.3097386902  -0.6013649671
N    1.1546424359  -0.1770724697  -2.1127573316
N    3.3000249410   0.5581678704  -1.8971504066
N    2.3174881269  -0.6999777594  -0.1721097474
N    4.5238029558   0.0755966351   0.0543985125
C   -2.6508951636  -0.2539614207  -0.0284555296
C   -2.3741866551   0.9267215851   0.6202284909
C   -3.8632295591  -0.2267424258  -0.7528909893
C   -4.4884730475   0.9780014371  -0.6363357682
C   -0.0909053309  -0.6869996746  -1.8141751615
C   -1.2105679892   1.2944289111   1.4376042642
C    2.2950666421  -0.1095751427  -1.3578268091
C    4.3965320444   0.6250467982  -1.1456360618
C    3.4555797762  -0.5748684648   0.4885615987
C    5.5649225480   1.3483368981  -1.7074497070
C   -0.2583501026   3.0351057709   2.6990110098
C    2.4710242008  -1.8348104348   2.2291460220
H   -4.2563397463  -1.0488516090  -1.3293747348
H    0.5934363981  -1.2635375755   0.0421000889
H   -5.4259389540   1.2709779491  -1.0837928931
H    6.1121870689   0.6796645925  -2.3757296068
H    5.2493617851   2.2073734290  -2.2954455967
H    6.2466389538   1.6701404214  -0.9248430221
H   -0.5593626673   4.0352604159   2.9933071543
H   -0.0941783528   2.4285789154   3.5884971779
H    0.6599058930   3.0889036554   2.1155239349
H    2.1660912894  -2.6649851890   1.5926371732
H    1.6277084868  -1.1690140727   2.4072517105
H    2.8230023840  -2.2260431046   3.1789746095
H    1.2068011852   0.2836978733  -3.0125941692
*