! 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   -2.5005416855  -0.4129567075   1.5108082941
F    0.0885713935   2.9680828273   1.5665161791
F    0.3566766963   4.3889566969  -0.0382011408
F    6.7249358611  -1.5513339728  -1.4273020657
F    5.9390809133  -2.0631441177   0.5192793141
O   -2.7671946929   1.0090345950   1.4003246995
O   -2.8661844478  -1.1244112046   2.7157434907
O   -3.5354491659   1.6227623553  -1.7964619775
O   -1.4806545535   0.8699905831  -1.3349438294
O   -0.7629772391  -2.7956348170   1.3934778962
O    1.8429966220   2.8389785699   0.1889832929
O    5.2119466637  -0.2672862214  -0.5765080830
N   -0.8541226100  -0.5314994199   1.2865345918
N    1.1138411613  -1.6849141846   0.8265704903
N    1.4396722109   0.6010697997   0.5091815571
N    3.1556352920  -0.9716765671   0.1418631914
C   -3.2300952087  -1.2395875935   0.1240085023
C   -3.3353042245  -0.5943122804  -1.1100880250
C   -3.7815435993  -2.4947156036   0.3250578808
C   -4.0060703998  -1.2341046905  -2.1419757752
C   -4.4283306408  -3.1301498712  -0.7247441468
C   -4.5401771910  -2.5014780897  -1.9529121676
C   -2.6743594454   0.7115675011  -1.4023133758
C   -0.2136852758  -1.7348703481   1.1869656285
C    1.9214029408  -0.6314982069   0.4773761637
C    2.2739153462   1.5683677226   0.1653295622
C    3.9550291618   0.0149264797  -0.2037753534
C    3.5808901179   1.3483688116  -0.2149413207
C   -3.0118522389   2.9050266817  -2.1661100569
C    0.4896051070   3.0995835117   0.2888741593
C    5.6067128971  -1.5874804542  -0.6930038199
H   -3.7229425203  -2.9799472481   1.2880462794
H   -0.3461033517   0.3153089660   1.0191102105
H   -4.0978738265  -0.7531243917  -3.1063880267
H   -4.8503417849  -4.1134026943  -0.5725098939
H   -5.0489737602  -2.9919662776  -2.7710906829
H    1.5570307504  -2.5936171772   0.7806492625
H    4.2490942416   2.1444745366  -0.5066567950
H   -2.3134103804   2.8225067828  -2.9974309612
H   -2.5222647067   3.3869017017  -1.3199384391
H   -3.8690759690   3.4979809097  -2.4678602090
H   -0.1233096818   2.4787165002  -0.3634548561
H    4.8676705236  -2.2353500343  -1.1596953644
*