! 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   -1.9513817362  -0.1095658697  -1.9102612461
O   -0.9739533927   1.2703605464   0.4561529649
O   -2.7726644270  -0.9919418413  -2.7116297299
O   -1.2985794571   1.0203701533  -2.5406044282
O    0.8833916381   3.8203515266   0.4854609792
O   -1.9674005657  -2.5764191371  -0.2596810581
O    4.3971053442  -2.5715446551   2.0732392890
O    3.2816402982   0.6882509925  -0.8066321300
N   -0.6895647426  -0.9818982902  -1.2547334969
N    0.2253407566  -2.4845604706   0.2665074566
N    1.7715812303  -0.8548801750  -0.3159456563
N    2.3018736526  -2.5808911318   1.1912479832
N    3.9103164782  -0.9397613954   0.6561295285
C   -2.9089006706   0.4364804131  -0.5335074379
C   -2.3021578365   1.1580486518   0.5062382533
C   -4.2763306729   0.2039058427  -0.5485542006
C   -3.1144602900   1.6643086547   1.5182066579
C   -0.2511785037   1.8927876520   1.5134728625
C   -5.0707132856   0.7051826848   0.4678480942
C   -4.4821543252   1.4372610096   1.4878718807
C   -0.1284017481   3.3984230491   1.3612632657
C   -0.8945671830  -2.0404739554  -0.4172951320
C    1.4749237693  -1.9428310475   0.3706198728
C    0.6743056553   3.5130281994  -0.8743269028
C    3.4974475698  -2.0328940825   1.2896125973
C    3.0077106070  -0.3964246522  -0.1294373531
C    4.0553584296  -3.7429661622   2.8143618014
C    4.5717602554   1.2822047807  -0.6633954760
H   -4.7222565111  -0.3657028577  -1.3519226306
H   -2.6994939991   2.2380561290   2.3350275203
H    0.2301588772  -0.5212379916  -1.2232744977
H    0.7394982793   1.4366416940   1.4954580842
H   -0.6950488154   1.6452071479   2.4808922170
H   -6.1369398229   0.5283065182   0.4592195320
H   -5.0937816658   1.8418430226   2.2835624980
H   -1.1004185253   3.8330442458   1.0849738917
H    0.1322378397   3.8036877908   2.3418946067
H    0.0625128677  -3.3009935689   0.8421016915
H    1.3951785623   4.0935206750  -1.4511587271
H    0.8359154217   2.4566284805  -1.1034031880
H   -0.3316290315   3.7874612190  -1.2117425770
H    4.9390362146  -3.9862766680   3.3977455464
H    3.8164699810  -4.5771715791   2.1553154159
H    3.2176787015  -3.5600714996   3.4865457198
H    4.5625630394   2.1562180885  -1.3084666198
H    5.3617413091   0.6039081206  -0.9840555068
H    4.7551053202   1.5931646171   0.3645580270
*