%chk=000198211.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000198211

0 1
S -0.792357 0.344542 -0.008045
S -5.543344 -0.486356 0.399532
S -6.611097 1.090817 -1.980142
O -0.944324 -4.170570 0.140902
O -3.749724 -2.831755 3.105683
O -3.958667 -3.654704 1.032266
O 2.943562 -2.178228 -1.378222
N -1.216704 -2.036904 1.237785
N 1.862289 -2.572171 0.593982
N 5.078249 -1.984605 0.971091
N -5.020211 2.116170 -0.234351
N 5.728479 -1.096824 -1.206396
N -5.263850 3.115230 -1.113748
C -0.140949 -1.034795 0.968049
C 0.586214 -2.096785 0.092092
C -0.624551 -3.056934 0.387432
C -2.566933 -1.669992 1.442536
C -3.035147 -0.396602 1.412666
C -2.198891 0.782697 1.049369
C -4.446188 -0.090626 1.792528
C -3.465460 -2.830818 1.754968
C 2.999407 -2.573391 -0.224471
C 4.283563 -3.088745 0.424290
C -5.635037 0.973515 -0.514524
C 5.683584 -1.112918 0.203810
C 6.529827 -0.063129 0.899788
C 6.121538 1.333101 0.520013
C -6.075380 2.793655 -2.109556
C 7.012164 2.170286 -0.166446
C 4.842331 1.802317 0.857917
C -6.530296 3.639788 -3.215317
C 6.624256 3.469149 -0.509947
C 4.459856 3.099064 0.508740
C 5.349572 3.935025 -0.175370
H 0.377692 -0.694583 1.885099
H 0.657681 -1.840318 -1.000824
H -1.847018 1.308169 1.963095
H -2.786656 1.544736 0.474196
H 1.918012 -2.822352 1.579194
H -4.575980 0.967180 2.114678
H -4.792051 -0.703037 2.658843
H 4.837332 -3.702053 -0.327943
H 4.080343 -3.774990 1.281624
H -4.316352 -3.606822 3.373402
H 6.450374 -0.188481 2.007985
H 7.601102 -0.258950 0.673650
H 4.964920 -1.549792 -1.711656
H 6.025886 -0.238918 -1.653077
H 8.007188 1.816735 -0.429167
H 4.150091 1.152218 1.392225
H 7.319208 4.118746 -1.040300
H 3.465459 3.460005 0.769195
H -6.222042 3.242478 -4.197548
H -7.627616 3.752078 -3.230793
H -6.108152 4.661351 -3.140906
H 5.049102 4.945497 -0.445574


%chk=000198211-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000198211

0 1
S -0.397179 -0.232855 -0.247264
S -5.144687 -0.254745 -0.222347
S -5.876758 2.057800 -2.204784
O -0.535916 -4.825758 1.497523
O -4.305971 -2.961135 2.656786
O -3.393810 -4.163356 0.890090
O 3.162470 -3.001673 -1.100902
N -1.059389 -2.427453 1.353191
N 2.204757 -3.074578 1.020152
N 5.089940 -1.815112 1.290927
N -4.124411 2.341171 -0.205897
N 5.389829 -1.143559 -1.020375
N -4.168266 3.600321 -0.843054
C 0.092715 -1.556027 0.988090
C 0.865367 -2.847168 0.541742
C -0.318992 -3.649543 1.180677
C -2.392149 -2.022908 1.508332
C -2.751665 -0.692970 1.354233
C -1.741161 0.375809 0.968655
C -4.171086 -0.222831 1.473202
C -3.377825 -3.153966 1.622048
C 3.294370 -3.113412 0.162290
C 4.665058 -3.176681 0.843585
C -4.932736 1.439721 -0.767435
C 5.430065 -0.942808 0.352325
C 5.944491 0.418252 0.814117
C 5.176908 1.606673 0.233892
C -4.994474 3.651814 -1.880762
C 5.862893 2.762580 -0.215905
C 3.758965 1.587076 0.159849
C -5.215454 4.859316 -2.737193
C 5.151798 3.877179 -0.719435
C 3.045621 2.694591 -0.346463
C 3.740320 3.846551 -0.786481
H 0.532523 -1.059841 1.870534
H 0.872952 -2.953115 -0.558929
H -1.204499 0.763261 1.854233
H -2.249248 1.224645 0.481044
H 2.375656 -3.153047 2.024668
H -4.229466 0.829536 1.791002
H -4.789867 -0.861701 2.116372
H 5.369516 -3.625877 0.112545
H 4.629700 -3.822787 1.738919
H -4.928743 -3.739182 2.676008
H 5.878265 0.409304 1.916178
H 7.018026 0.507626 0.555040
H 4.825989 -1.906137 -1.418425
H 5.631218 -0.367012 -1.635198
H 6.959013 2.792840 -0.168578
H 3.213983 0.696173 0.494649
H 5.698687 4.763422 -1.061152
H 1.951743 2.654083 -0.402475
H -4.941095 4.664029 -3.789395
H -6.272073 5.181289 -2.718535
H -4.589534 5.682567 -2.357153
H 3.187926 4.707009 -1.180457


