! 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   -2.2775149475  -1.4896617031  -0.5563215336
O   -1.5210077320   1.3257149448  -0.5637124617
O   -2.9337091134  -2.7263420234  -0.1894511744
O   -2.0097572060  -1.2152856178  -1.9546579955
O    1.1208246286   3.6452074524  -1.3954836214
O   -1.4488729472  -1.6907518362   2.2946504343
O    2.9925213047  -0.7886276692  -2.0607010768
O    5.1705913739  -0.5702192285   1.8636106939
N   -0.7659669460  -1.4346456907   0.1450024754
N    0.7475927629  -1.3414485390   1.9065285537
N    2.9908042382  -0.9599385830   1.8948690189
N    1.8123559239  -1.0481151235  -0.1368937574
N    4.1289116551  -0.6706594265  -0.1543412311
C   -3.1595596361  -0.1578916475   0.1862861059
C   -2.6810795301   1.1551211196   0.0728327510
C   -4.3451058096  -0.4371679627   0.8503769231
C   -3.4254418022   2.1826257277   0.6455033384
C   -0.9487208053   2.6235119535  -0.6379710977
C   -5.0823034879   0.5941444167   1.4049479026
C   -4.6150738106   1.8953596403   1.2975610804
C    0.3798323392   2.4562432120  -1.3617311727
C   -0.5631348632  -1.5086908211   1.4915058840
C    1.8868841599  -1.1080962887   1.1903673799
C    0.6431891635   4.6093163215  -2.3057380443
C    2.9634613734  -0.8398772922  -0.7529907747
C    4.0767428913  -0.7352445687   1.1639135291
C    1.7861812938  -1.0222167821  -2.7897784295
C    6.3949086674  -0.3064531223   1.1774622388
H   -4.6919223869  -1.4572113612   0.9372223178
H   -3.0912283153   3.2092994373   0.5893069978
H    0.0413910339  -1.2378283517  -0.4579513419
H   -0.7789782148   3.0300656843   0.3641203794
H   -1.6184062145   3.2989313462  -1.1792164910
H   -6.0082103503   0.3807486215   1.9200573470
H   -5.1806490941   2.7092160991   1.7317910563
H    0.9850418861   1.7251673475  -0.8202864918
H    0.2022701187   2.0667847140  -2.3740083909
H    0.8737631432  -1.3834770339   2.9102677523
H    0.5065161591   4.1931084014  -3.3106490660
H   -0.3032307865   5.0631163276  -1.9935009567
H    1.3884523052   5.4022849088  -2.3650717586
H    1.3823711592  -2.0138999076  -2.5868636264
H    2.0606663793  -0.9567605543  -3.8385950100
H    1.0322632763  -0.2643217807  -2.5758460676
H    7.1453838476  -0.1929610106   1.9547214234
H    6.3359972462   0.6122140989   0.5947368684
H    6.6723695976  -1.1328447272   0.5240373778
*