! 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 "1-OCTANOL"
end
*xyz 0 1
S   -2.4286902776   0.5980949108  -0.9437606111
O    4.7487820826  -0.2261425782  -0.4083842108
O   -2.6871714643   0.1891422162  -2.3055202318
O   -3.0800606887   1.7741697321  -0.4018605934
O    1.1994734246   2.6064310393   0.0080515805
O   -0.0744499304  -1.1293583854  -1.4265322882
O   -1.5921985283   1.2169922606   2.0331768554
O   -3.6244640246   1.1233751011   2.9602785773
N    3.2172127881   1.4559357338  -0.0995988154
N    1.4460444644   0.3914677468  -0.7014056878
N   -0.7958664348   0.9260988450  -0.7825766337
N    2.4828776563  -0.4992189384  -0.8477285152
C   -2.7451436845  -0.7838621843   0.1231612265
C    3.5098368699   0.1748788559  -0.4756463522
C   -2.9352505115  -0.6121371763   1.4962944322
C    1.8700431564   1.6194489358  -0.2313755119
C    0.1578700009  -0.0239236734  -1.0132531271
C    5.0282113209  -1.6051056259  -0.7298335682
C   -2.9209349951  -2.0226686527  -0.4745340658
C    5.0908449946  -1.8590105809  -2.2211355817
C    4.1487175264   2.4547827997   0.3751385702
C   -3.3072478383  -1.7130354413   2.2557089296
C   -3.2658110336  -3.1153192665   0.3053908259
C   -3.4579116101  -2.9601875648   1.6675181913
C   -2.7795171526   0.6816697357   2.2267819846
C    5.4559680899  -3.3117951160  -2.4911676085
C   -1.3315758184   2.4813783599   2.6490856549
H   -0.5388288543   1.8337291132  -0.3921962406
H    4.2874416848  -2.2452648527  -0.2449583728
H    5.9945020239  -1.7949193021  -0.2648018937
H   -2.8007536202  -2.1448326697  -1.5407857169
H    4.1299385849  -1.6316762280  -2.6860897373
H    5.8347948261  -1.1977513066  -2.6714981495
H    3.6001325449   3.3700783095   0.5768792690
H    4.6283208900   2.1250066094   1.2940463210
H    4.9043332657   2.6609392894  -0.3792957050
H   -3.4687582607  -1.5991582315   3.3193746320
H   -3.3939025774  -4.0826070142  -0.1603052509
H   -3.7347005868  -3.8085468524   2.2784371890
H    4.7144962500  -3.9954037978  -2.0740294898
H    5.5098879936  -3.5030772664  -3.5625504629
H    6.4254699870  -3.5708937075  -2.0620301672
H   -2.0356827221   3.2400541783   2.3080900242
H   -0.3266231268   2.7590838578   2.3460025103
H   -1.3724725603   2.4072684938   3.7353037776
*