! 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   -1.1283022555   2.1378126168  -0.3413468680
O   -1.4114782648  -0.9930618655  -2.4934877467
O   -1.8776030311   2.4955526267   0.8367268199
O   -0.4031645001   3.1301609806  -1.1000224299
O   -1.2529359715  -0.4852217513   1.0702310016
O    4.3491250304   2.0568558426  -0.2166398629
O    5.2743306921  -1.5694838306   2.5271908632
N   -2.1409817764   1.3762217832  -1.3826337939
N    0.0776220437   1.0504262566   0.0613817165
N    0.9816029561  -0.7151391536   1.2711380093
N    2.6582002881   0.6961565531   0.4959384621
N    3.1240011214  -1.1484497614   1.8904171518
C   -1.9589218014  -2.9145969608  -1.2580367369
C   -0.5461985981  -3.4471395318  -1.2866187768
C   -1.5110764350  -3.9161306174  -2.3023170185
C   -2.1677620955  -1.5182401336  -1.6909923435
C   -3.3169723874  -0.7648987030  -1.1245585668
C   -3.2659044237   0.6288567624  -0.9621639190
C   -4.4753527940  -1.4390145867  -0.7444140036
C   -4.3471951650   1.3043623609  -0.4150576544
C   -5.5545368921  -0.7625019417  -0.2009548158
C   -5.4823249536   0.6105076890  -0.0262655052
C   -0.1444487638  -0.0652193347   0.8190881368
C    2.3119670046  -0.3623494746   1.2085174623
C    3.9511340091   1.0056530364   0.4744441076
C    4.4095293974  -0.8290401347   1.8590338758
C    4.9022074908   0.2630525218   1.1538167497
C    3.3807068850   2.8330607509  -0.9173584129
C    4.7947905873  -2.6824798064   3.2759713122
H   -2.5933678635  -3.2874372414  -0.4668018392
H    0.2336811017  -2.7631923035  -1.5958442666
H   -0.2748271320  -4.1158298381  -0.4807356454
H   -1.9188899732  -4.9145197766  -2.2162404462
H   -1.4070094877  -3.5526606764  -3.3167854772
H   -4.5461135405  -2.5095500977  -0.8837859869
H   -4.3110962757   2.3796452535  -0.3111111903
H   -1.6477109747   0.9693963041  -2.1751747775
H   -6.4454266662  -1.3058062069   0.0834894689
H   -6.3180248004   1.1511267091   0.3977870437
H    0.7874580553  -1.5387239495   1.8254015765
H    5.9522420303   0.5161677702   1.1384693284
H    2.6566340520   3.2851068079  -0.2383112946
H    2.8632070538   2.2448733856  -1.6760666580
H    3.9400528556   3.6248801384  -1.4086795367
H    4.0905302308  -2.3764745349   4.0498444389
H    5.6724944554  -3.1198725947   3.7448015995
H    4.3222477927  -3.4274215878   2.6354662946
H    1.0528353124   1.3365553934  -0.0950820204
*