! 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    2.6898509163   1.2022519480  -0.8726434371
O    2.7976073076   0.2411888056   0.4300497481
O    1.0785345548  -1.7467337822   0.3565308287
O    2.5553005188   2.5664354411  -0.4328267088
O    3.7735650227   0.7749034312  -1.7037954978
O   -2.1702627496   2.4704897720   0.7115964047
O   -4.3770623087  -1.5355887236  -0.0624108817
O    1.7511639267  -1.0583764703  -2.7130494802
N    1.2253892162   0.8242852764  -1.5166677821
N   -0.3999535503  -0.7089046391  -2.1259886992
N   -1.2804804260   0.9292492079  -0.7251744253
N   -2.3995473949  -1.1088724584  -1.1169404733
C    1.7397781669   0.2590439501   1.3305093769
C    0.8401777032  -0.8127806900   1.2875548478
C    1.6033297884   1.2853539490   2.2446725123
C   -0.2291516115  -0.8099374940   2.1780008647
C    0.5319702810   1.2758265765   3.1275230419
C   -0.3806828146   0.2346125731   3.0800393098
C    0.3698042533  -2.9839284373   0.3840573998
C    0.9343898965  -0.3724202833  -2.1530363318
C   -1.4025724737  -0.2622004396  -1.2856091683
C    0.8222821592  -3.8927572134   1.5051648586
C   -2.2434735199   1.2970606964   0.1164080016
C   -3.3577468456  -0.7267811636  -0.2835193747
C   -3.3354378151   0.4893881099   0.3874961835
C   -1.0783129651   3.3365355706   0.4195167744
C   -4.4022915018  -2.8029548472  -0.7129350026
H    2.3338418895   2.0827865522   2.2732548310
H   -0.9538677734  -1.6126742667   2.1801131504
H    0.4174739034   2.0778180065   3.8434817449
H   -1.2224883427   0.2208371058   3.7595042601
H    0.5867260359  -3.4433884900  -0.5796445655
H   -0.7104037907  -2.8158627111   0.4195344809
H    0.4128466399   1.3289116389  -1.1226572773
H   -0.6068496654  -1.5813813739  -2.5945057618
H    0.2955141724  -4.8444532590   1.4249741483
H    1.8913575230  -4.0957622782   1.4384928998
H    0.6116648620  -3.4848438777   2.4940946455
H   -4.1162989502   0.7868737232   1.0721210809
H   -1.2542872289   4.2375960019   1.0011545911
H   -0.1246748613   2.9066955550   0.7263493668
H   -1.0421421541   3.5985484085  -0.6384190858
H   -4.4438706873  -2.7003672410  -1.7973148938
H   -3.5391784344  -3.4127109975  -0.4442363357
H   -5.3072435462  -3.2934808827  -0.3642581155
*