! 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   -1.9991356501  -0.4897179072  -1.8581005388
O   -1.2644426427   1.6786000040  -0.0270245844
O   -2.7072503446  -1.6535138529  -2.3499498787
O   -1.4367019286   0.4540529883  -2.8063132080
O    1.2107809923   1.2874400269   1.4655653156
O   -1.7952552266  -2.1692050097   0.6005961002
O    4.7694419570  -1.2995644917   2.0699368532
O    3.4129528992   0.4119406197  -1.7910952405
N   -0.6772586575  -0.9826180960  -0.9796810187
N    0.4363841118  -1.9002514756   0.8331224163
N    1.8977419527  -0.7676293303  -0.5749580952
N    2.5992049947  -1.6476350102   1.4866855565
N    4.1091123933  -0.4296384040   0.1425637921
C   -3.0531358439   0.3498825896  -0.7236337730
C   -2.5728913915   1.4290008401   0.0338899493
C   -4.3894137007  -0.0218700305  -0.6803015317
C   -3.4819631823   2.1447338040   0.8097300715
C   -0.6971481574   2.6819690626   0.8066611974
C   -5.2786590367   0.6892862220   0.1060076248
C   -4.8174850714   1.7731777717   0.8369278318
C    0.7998087864   2.4810287349   0.8528234866
C   -0.7614359893  -1.7144235637   0.1661199624
C    1.6838674323  -1.4170562867   0.5594297342
C    1.0053594587   1.2438912986   2.8558892780
C    3.7871324062  -1.1324163119   1.2174110991
C    3.1209159188  -0.2802590186  -0.7162253210
C    4.5309470607  -2.0431365606   3.2638686989
C    2.4013438574   0.6238139485  -2.7755822053
H   -4.7391670931  -0.8639007366  -1.2608730022
H   -3.1663198753   2.9992473289   1.3911791434
H    0.2384586099  -0.5864136265  -1.2282946730
H   -1.1222948295   2.6366543951   1.8133117660
H   -0.9119427709   3.6757646386   0.4018001705
H   -6.3200375800   0.4020619066   0.1401245522
H   -5.5047729635   2.3456448088   1.4458146682
H    1.2048306927   2.4756349609  -0.1619439034
H    1.2256133342   3.3571022608   1.3613891221
H    0.3536264614  -2.4138021414   1.7014349081
H   -0.0516341118   1.1667657442   3.1330540784
H    1.5109745306   0.3576830539   3.2381212019
H    1.4265656443   2.1209249374   3.3624188477
H    3.7759248726  -1.5674120858   3.8894765981
H    5.4793423515  -2.0554357938   3.7938475697
H    4.2264464321  -3.0663826640   3.0458966119
H    2.8794248199   1.1918522318  -3.5686578174
H    1.5689936771   1.2068512996  -2.3795041267
H    2.0314415863  -0.3166853257  -3.1835460653
*