%chk=000217023.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000217023

0 1
S -0.048752 -1.344245 -0.945923
O -0.329950 1.187845 -1.659176
N -2.301275 0.102675 -1.102156
N 3.699830 -0.030415 -0.069570
C -4.232619 0.080714 1.026528
C -4.075507 1.296838 0.112642
C -3.894983 -1.193156 0.252374
C -3.103594 1.294942 -0.913835
C -2.957873 -1.152160 -0.804087
C -3.232527 0.220916 2.191180
C -5.668063 0.004632 1.577645
C -4.839801 2.456427 0.284168
C -4.482949 -2.425955 0.558850
C -2.907024 2.409516 -1.741962
C -2.704946 -2.279835 -1.600864
C -0.918242 0.197544 -1.303566
C -4.654591 3.572384 -0.538074
C -4.189531 -3.570156 -0.188602
C -3.689803 3.549074 -1.548209
C -3.316538 -3.492795 -1.276862
C 1.679985 -0.828136 -1.185965
C 2.227925 -0.266934 0.124959
C 4.420405 -0.097680 1.246566
C 3.944408 1.279202 -0.742654
C 5.916643 -0.082185 1.036091
C 6.510203 -0.938601 0.095717
C 6.722584 0.768398 1.806557
C 7.896736 -0.943477 -0.069110
C 8.110877 0.756539 1.639962
C 8.700341 -0.097948 0.703909
H -3.417152 1.133733 2.767209
H -3.298652 -0.629621 2.877644
H -2.199050 0.266779 1.827046
H -5.928978 0.903057 2.149266
H -6.398599 -0.098848 0.766314
H -5.797034 -0.847784 2.254598
H -5.589848 2.500054 1.075362
H -5.182168 -2.500651 1.393215
H -2.136840 2.390934 -2.516852
H -2.057901 -2.218983 -2.477411
H -5.262510 4.462284 -0.386313
H -4.651621 -4.520560 0.072299
H -3.542713 4.419447 -2.186547
H -3.112398 -4.377327 -1.879117
H 2.248184 -1.722681 -1.513873
H 1.750374 -0.083576 -2.006902
H 1.673932 0.653586 0.415651
H 2.077250 -1.001668 0.947092
H 4.148482 -1.062899 1.737472
H 4.112479 0.709860 1.947004
H 3.623365 2.160893 -0.168899
H 5.023749 1.376208 -0.950715
H 3.422156 1.293541 -1.712799
H 5.877620 -1.587844 -0.511160
H 6.273620 1.439912 2.534780
H 8.353248 -1.607391 -0.801052
H 8.733191 1.416672 2.241273
H 9.780245 -0.105295 0.575682


%chk=000217023-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000217023

0 1
S -0.050509 -1.823019 -0.839517
O -0.137091 0.835582 -1.537254
N -2.236162 -0.109346 -1.072731
N 3.584624 -0.027198 0.177757
C -4.098460 0.101028 1.027380
C -3.904146 1.287535 0.056962
C -4.054491 -1.184075 0.177199
C -2.917937 1.169875 -0.962558
C -3.070089 -1.270631 -0.845405
C -2.894891 0.076442 2.035044
C -5.404108 0.218954 1.845626
C -4.622916 2.501924 0.144812
C -4.930152 -2.280183 0.349943
C -2.645416 2.231113 -1.852913
C -2.987439 -2.399405 -1.691351
C -0.844399 -0.156664 -1.228508
C -4.355719 3.575029 -0.734954
C -4.827034 -3.433043 -0.460664
C -3.362184 3.440464 -1.729544
C -3.855024 -3.491933 -1.484138
C 1.744984 -1.233746 -0.961548
C 2.236759 -0.614004 0.361354
C 4.458765 -0.120279 1.369140
C 3.541150 1.338401 -0.392370
C 5.939350 0.079226 1.047884
C 6.496057 -0.439595 -0.148360
C 6.788890 0.744952 1.965057
C 7.875357 -0.300806 -0.417550
C 8.171676 0.881098 1.701200
C 8.720079 0.357436 0.508064
H -2.877135 1.012070 2.622740
H -3.002281 -0.776726 2.729351
H -1.926874 -0.025671 1.516935
H -5.392385 1.134268 2.462681
H -6.299259 0.244512 1.198519
H -5.500987 -0.630091 2.544767
H -5.396941 2.621426 0.908373
H -5.705061 -2.239519 1.120803
H -1.880278 2.112328 -2.621918
H -2.256477 -2.419206 -2.504738
H -4.921506 4.508592 -0.643657
H -5.511869 -4.273429 -0.303857
H -3.150598 4.267084 -2.416193
H -3.784368 -4.371477 -2.132630
H 2.331046 -2.124612 -1.238547
H 1.772071 -0.498977 -1.781418
H 1.493121 0.141564 0.707589
H 2.286638 -1.402923 1.134390
H 4.322376 -1.132917 1.799146
H 4.162365 0.607726 2.168001
H 3.153074 2.090000 0.338555
H 4.553439 1.647937 -0.702738
H 2.882910 1.360689 -1.276513
H 5.826632 -0.934099 -0.861448
H 6.366657 1.161401 2.888727
H 8.292939 -0.704119 -1.347544
H 8.816491 1.399421 2.420274
H 9.790536 0.465417 0.299094


