%chk=000267921.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000267921

0 1
S 2.521301 0.167860 0.050581
O -0.175070 -0.637277 0.725367
O -2.223885 1.333186 -2.956045
N -1.304714 0.281018 -1.082868
N 0.046083 1.504012 -2.676259
N 1.192768 1.257634 -1.999461
C -2.682801 -0.164025 -0.644450
C -3.122913 0.726550 0.502893
C -2.743385 -1.658075 -0.380912
C -0.132855 -0.007211 -0.298864
C -1.255550 1.056826 -2.278592
C -4.039861 1.755550 0.238829
C -2.015624 -2.547954 -1.187245
C -2.624463 0.557316 1.802154
C -3.599735 -2.168644 0.605297
C 1.114881 0.555148 -0.902874
C -4.461398 2.598974 1.270211
C -2.123145 -3.926550 -0.988488
C -3.047150 1.403905 2.829880
C -3.706851 -3.549163 0.798114
C -3.966847 2.424173 2.566691
C -2.967076 -4.431264 0.005857
C 3.892460 0.963747 -0.849161
C 5.093645 0.633818 -0.026380
C 5.824546 -0.537662 -0.282773
C 5.498190 1.493342 1.007974
C 6.950564 -0.841113 0.486619
C 6.625259 1.183515 1.773263
C 7.353437 0.017888 1.514166
H -3.373165 0.016660 -1.531475
H -4.423088 1.904140 -0.771276
H -1.361127 -2.172870 -1.971813
H -1.899256 -0.238647 2.006807
H -4.189276 -1.495728 1.228930
H -5.174651 3.394638 1.061698
H -1.546973 -4.609219 -1.611127
H -2.655771 1.268312 3.837104
H -4.369522 -3.935867 1.570931
H 0.140227 2.073879 -3.528966
H -4.295533 3.082426 3.368882
H -3.047569 -5.505194 0.160981
H 3.720587 2.054622 -0.942184
H 3.960383 0.576287 -1.885156
H 5.513040 -1.213809 -1.077647
H 4.932281 2.399659 1.218862
H 7.514407 -1.751023 0.285736
H 6.935535 1.851856 2.575305
H 8.230761 -0.221250 2.112285


%chk=000267921-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000267921

0 1
S 2.547923 0.036293 0.376305
O -0.289437 -0.689210 0.938889
O -2.174624 1.286666 -2.918362
N -1.293777 0.226456 -0.984811
N 0.111780 1.375575 -2.506825
N 1.272938 1.127051 -1.789230
C -2.692417 -0.183241 -0.571564
C -3.205623 0.732382 0.547588
C -2.812828 -1.698154 -0.351271
C -0.182748 -0.062363 -0.147936
C -1.192375 0.984121 -2.187430
C -3.993189 1.855479 0.187219
C -2.009016 -2.604885 -1.086087
C -2.905248 0.510648 1.916854
C -3.837891 -2.218458 0.476577
C 1.124081 0.437188 -0.666120
C -4.473344 2.745883 1.173700
C -2.204513 -3.997606 -0.975499
C -3.385237 1.400854 2.901371
C -4.038367 -3.612679 0.584776
C -4.170138 2.519993 2.535840
C -3.220480 -4.510229 -0.136646
C 3.924033 0.878412 -0.673766
C 5.257058 0.647672 -0.007079
C 6.046818 -0.481462 -0.346424
C 5.742659 1.555025 0.970173
C 7.297232 -0.697134 0.273791
C 6.992556 1.341097 1.592032
C 7.773619 0.214021 1.245079
H -3.285196 0.054116 -1.475696
H -4.224657 2.033292 -0.870281
H -1.222010 -2.226752 -1.748938
H -2.287037 -0.346535 2.198002
H -4.482429 -1.535180 1.038806
H -5.082978 3.607782 0.880415
H -1.565067 -4.682069 -1.544231
H -3.144207 1.221708 3.955154
H -4.834305 -3.995523 1.233488
H 0.236102 1.918963 -3.361379
H -4.541633 3.207481 3.304282
H -3.372810 -5.591708 -0.049417
H 3.651550 1.943330 -0.738663
H 3.860904 0.433109 -1.678679
H 5.679181 -1.191576 -1.096956
H 5.137952 2.428189 1.243525
H 7.898075 -1.571705 0.000850
H 7.356486 2.050424 2.343529
H 8.743734 0.047653 1.726446


