! 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   -0.8226478451   2.0894109296  -0.9845378336
O   -2.6903050868  -0.8489147600   0.6104796610
O   -0.8154750349   3.2554139708  -0.1312449520
O   -0.4712107153   2.1862506598  -2.3794343369
O   -0.0302604092  -0.7317500243  -1.5532164101
O    2.7934579695   2.4062881173   3.0952685714
O    5.1890290253  -1.5494677630   2.7069653475
N   -2.3080896150   1.4024226533  -0.8783918160
N    0.2321565880   1.0670907013  -0.1934618345
N    1.5824765497  -0.8071752617   0.0238228109
N    2.1710476953   0.8314948685   1.5632087786
N    3.3792045399  -1.1835829089   1.3660437819
C   -2.3777931456  -2.8925316871  -0.5115594621
C   -2.9908195487  -3.7970266610   0.5405593466
C   -1.5488486016  -3.4761557900   0.6016925842
C   -2.7107303167  -1.4543036732  -0.4493523149
C   -3.0953519710  -0.7695640051  -1.7117896451
C   -2.8639984726   0.6016748537  -1.9017339384
C   -3.7107090496  -1.4901174930  -2.7338559000
C   -3.2215747881   1.2068642337  -3.0986878142
C   -4.0721623185  -0.8831472752  -3.9245528950
C   -3.8121767522   0.4658033612  -4.1097275591
C    0.5516649797  -0.1836042150  -0.6423027605
C    2.4086675735  -0.3547134956   1.0296145676
C    2.9906104669   1.2301093544   2.5309903528
C    4.1906361421  -0.7725179353   2.3299452964
C    4.0486624814   0.4532567867   2.9706747162
C    1.7118585538   3.2178340870   2.6437607640
C    5.3736005645  -2.8011432355   2.0519524450
H   -2.2358513764  -3.3213496826  -1.4935529183
H   -3.6529393733  -3.3338235337   1.2610231025
H   -3.2963814128  -4.7805170187   0.2089097648
H   -0.8377482470  -4.2391497886   0.3138909623
H   -1.2035554407  -2.7975167406   1.3708831627
H   -3.9270889311  -2.5410635348  -2.5957995492
H   -3.0592768437   2.2671290283  -3.2337348299
H   -2.5348526991   1.0965331070   0.0655847932
H   -4.5530691634  -1.4610052188  -4.7021234218
H   -4.0881158102   0.9528389090  -5.0355785747
H    1.8052432688  -1.7290606121  -0.3280038743
H    4.7172934340   0.7778349967   3.7545842192
H    1.8305066771   3.5027548347   1.5975518821
H    1.7429781660   4.1153030054   3.2558973683
H    0.7492462715   2.7261508038   2.7885099198
H    6.2517977512  -3.2460145704   2.5127191488
H    5.5543370362  -2.6758899362   0.9841772628
H    4.5191817803  -3.4626078388   2.1960828767
H    0.7792463400   1.4472857612   0.5912708339
*