! 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   -2.2725943437   1.0933851826  -0.3989924109
O    4.2353807787   0.7682228229  -0.2307498224
O   -2.8487039891   1.5863880226  -1.6290263928
O   -2.3380259120   1.8917054674   0.8095164293
O    1.7460082836  -1.7883465769  -3.0678428713
O   -0.8254173690  -0.6537780374  -2.3278574611
O   -0.8187157584  -0.3528560814   1.9869624682
O   -2.5159512895  -0.3819592137   3.4421850158
N    3.3003981756  -0.6743227586  -1.7515194221
N    1.2334949349  -0.1232838738  -1.4954138230
N   -0.6369710705   0.8554558306  -0.6361920049
N    1.9499926814   0.6619344740  -0.6158736717
C   -2.9657238614  -0.5062016288  -0.0672799981
C    3.1681936738   0.3015870455  -0.8126191594
C   -2.8820165916  -1.0840089914   1.2017816954
C    2.0454084967  -0.9781009453  -2.2274878990
C   -0.1438890246  -0.0248259277  -1.5597014833
C    4.0657566033   1.8738041254   0.6793390675
C   -3.7250381070  -1.0893410193  -1.0697690267
C    5.4361691101   2.3034303330   1.1456397045
C    4.5338314694  -1.2867155801  -2.1894490884
C   -3.5836752018  -2.2568416701   1.4436197866
C   -4.3963982846  -2.2756796146  -0.8170592937
C   -4.3277919844  -2.8559478507   0.4377476603
C   -2.0747005639  -0.5428502511   2.3352813320
C    5.3372957225   3.5038904102   2.0745730737
C    0.0726250566   0.1773747137   2.9697693023
H   -0.0080523529   1.3117820774   0.0177009715
H    3.4427417685   1.5549378446   1.5188021443
H    3.5511294527   2.6862727781   0.1603181127
H   -3.8080928435  -0.6265443006  -2.0419536136
H    5.9258384180   1.4736407766   1.6605867892
H    6.0528605165   2.5566401043   0.2801229803
H    5.1829450489  -0.5532589835  -2.6628019104
H    5.0517681053  -1.7460880326  -1.3505302012
H    4.2942687707  -2.0596425531  -2.9137528459
H   -3.5382509228  -2.7150738823   2.4225350797
H   -4.9813183496  -2.7338733722  -1.6024111858
H   -4.8583978254  -3.7758946141   0.6418744003
H    6.3263218881   3.8067933925   2.4173879809
H    4.8871946301   4.3628328304   1.5741453591
H    4.7374996805   3.2828784596   2.9588722795
H   -0.2573256833   1.1548794889   3.3207640338
H    1.0343134648   0.2768794028   2.4734735600
H    0.1756956125  -0.5002639077   3.8168701892
*