! 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   -1.7417073886   1.1783592977  -0.7566064056
F    0.7814340293  -3.3643237068  -1.6229164069
F    1.3888966384  -2.6279054729   0.3014920934
F    0.3575148766  -4.5108351702   0.1479051703
O   -1.5314783345   1.3738522214  -2.1758748113
O   -2.7953967306   1.8919278865  -0.0682366018
O   -5.0340380827  -0.2268375785   1.0424855153
O   -4.9038774687   0.1025730836  -1.1715237711
O   -0.9179747048   0.8479736489   2.0161713545
O    5.8191544308   1.5835272566   1.5668883275
O    3.3777463408   2.2632878886  -2.3216610338
N   -0.8492025212  -1.2669872123  -0.4997396743
N   -0.2786982049   1.5023648306  -0.0608203120
N    1.2734695712   1.2472096268   1.6506905580
N    3.5401461375   1.4167394407   1.6162995375
N    2.3070997398   1.7592122058  -0.3658980087
C   -1.9555618107  -0.5726629724  -0.4192801880
C   -3.1897788634  -1.0969806618  -0.0672113469
C   -0.8963767732  -2.5544924303  -0.2071756520
C   -3.2206965433  -2.4458836929   0.2556423359
C   -2.0570832589  -3.1937955048   0.1892412652
C   -4.4630030750  -0.3188185334  -0.1338767973
C    0.4184996129  -3.2744944882  -0.3416114876
C   -0.0349246613   1.1790415898   1.2528778914
C    2.4212669877   1.4885515287   0.9222396567
C    4.6577368131   1.6432602051   0.9391454423
C    3.4362085163   1.9864872519  -1.0311245559
C    4.6753949151   1.9440845012  -0.4174792831
C   -6.2999440368   0.4443232814   1.1099787449
C    5.8411308791   1.2643839404   2.9565165740
C    2.1049060982   2.3017483792  -2.9635003684
H   -4.1475529263  -2.9180123128   0.5506017998
H   -2.0772476921  -4.2431710072   0.4423142593
H    1.4214516260   1.0295943117   2.6276079430
H    5.5927744829   2.1285757093  -0.9565616319
H   -6.2180936080   1.4708591903   0.7569039341
H   -7.0534285754  -0.0866101775   0.5309906093
H   -6.5776201928   0.4425264065   2.1584408658
H    5.4221330760   0.2776580805   3.1496014558
H    5.3074109135   2.0060617221   3.5493271945
H    6.8895830473   1.2681674298   3.2404209940
H    2.3068316782   2.5478331862  -4.0017297831
H    1.6059874675   1.3332540186  -2.9239975829
H    1.4621374575   3.0722148122  -2.5377817004
H    0.5421956204   1.6574940952  -0.6665860008
*