%chk=000245149.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000245149

0 1
S 5.359359 0.331349 0.191326
O 3.276195 0.907757 -2.346103
O 3.801201 -2.351847 1.001586
N 2.634068 2.139640 -0.493430
N 2.480996 -1.381456 -0.649230
N 1.307734 1.953547 -0.790636
N 1.324807 -1.759000 -0.026208
N -6.231385 1.594187 -1.564076
N -5.672785 -3.292319 2.515247
C 5.046483 1.708566 -0.967822
C 4.927123 -1.158718 -0.776244
C 5.440274 2.983440 -0.258591
C 6.088642 -2.126201 -0.719025
C 3.586680 1.558169 -1.365049
C 3.717301 -1.713963 -0.017372
C -1.023479 2.203065 -0.335681
C -1.062120 -1.804818 0.151994
C 0.396096 2.392727 0.032877
C 0.178701 -1.371916 -0.520972
C -1.978483 2.088419 0.690285
C -2.295023 -1.357434 -0.358968
C -1.428616 2.153065 -1.680410
C -1.041638 -2.646138 1.279190
C -3.327425 1.927872 0.375345
C -3.489965 -1.743053 0.246726
C -2.777247 1.996225 -2.000110
C -2.233410 -3.033603 1.889767
C -3.727534 1.884394 -0.971472
C -3.459929 -2.580862 1.374508
C -5.113819 1.724077 -1.298333
C -4.685262 -2.975067 2.003908
H 5.665691 1.582588 -1.896204
H 4.692450 -0.898777 -1.839491
H 5.132852 3.872059 -0.830931
H 6.535363 3.050465 -0.142712
H 5.020868 3.077972 0.752740
H 7.012445 -1.690119 -1.121547
H 5.876602 -3.037600 -1.298529
H 6.300673 -2.458713 0.311941
H 2.935479 2.584969 0.383088
H 2.461537 -0.807671 -1.516068
H 0.567974 2.895757 0.996341
H 0.040997 -0.734943 -1.409866
H -1.669406 2.113882 1.735932
H -2.321594 -0.703653 -1.231626
H -0.683601 2.237650 -2.476639
H -0.082970 -2.997680 1.675833
H -4.069825 1.834706 1.170456
H -4.444918 -1.399389 -0.153552
H -3.093611 1.963753 -3.044313
H -2.214351 -3.687159 2.763221


%chk=000245149-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000245149

0 1
S 5.206814 0.571666 0.389257
O 2.860602 0.276581 -2.087592
O 3.959501 -2.527345 1.618761
N 2.463730 2.305553 -0.991810
N 2.695472 -1.803727 -0.235803
N 1.087971 2.135274 -0.984211
N 1.497819 -2.289654 0.244804
N -6.545931 2.775463 -0.015782
N -5.856162 -4.292730 1.441010
C 4.792022 1.502421 -1.244420
C 5.090099 -1.281092 -0.177102
C 5.323243 2.939829 -1.108595
C 6.395554 -1.997736 0.186936
C 3.298214 1.315449 -1.501215
C 3.874259 -1.936945 0.512164
C -1.089815 3.029283 -0.409165
C -0.888978 -2.528584 -0.061680
C 0.369716 3.130817 -0.504861
C 0.427365 -2.046121 -0.489674
C -1.838710 4.165818 0.004964
C -2.024730 -2.281552 -0.884419
C -1.777082 1.816919 -0.707349
C -1.065639 -3.238852 1.162570
C -3.239522 4.104569 0.107551
C -3.302339 -2.730010 -0.504575
C -3.173615 1.746671 -0.600726
C -2.337213 -3.686758 1.548493
C -3.919727 2.893118 -0.197049
C -3.470865 -3.437387 0.718418
C -5.353467 2.826933 -0.095683
C -4.773543 -3.902217 1.112757
H 5.321923 0.970251 -2.050818
H 4.941497 -1.225303 -1.269736
H 5.048715 3.545017 -1.992430
H 6.423139 2.921277 -1.035078
H 4.953700 3.448449 -0.197409
H 7.262088 -1.488819 -0.266751
H 6.361800 -3.042302 -0.174589
H 6.523456 -2.033177 1.281322
H 2.891393 3.133539 -0.550953
H 2.717147 -1.220947 -1.100188
H 0.827091 4.077089 -0.149941
H 0.475886 -1.476474 -1.437832
H -1.320010 5.101779 0.244420
H -1.897336 -1.748642 -1.835280
H -1.193754 0.941564 -1.007096
H -0.187601 -3.423752 1.788668
H -3.813084 4.981464 0.422267
H -4.170935 -2.547569 -1.145247
H -3.699123 0.811171 -0.816231
H -2.470839 -4.232068 2.488031


