%chk=000250656.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000250656

0 1
S 6.040263 0.734067 0.269131
O -3.305797 1.382296 0.498884
O -1.825418 -3.188110 1.807299
O -4.592833 1.593774 -1.350644
O -0.789358 0.369401 -3.292049
O -0.664441 -1.393483 1.074341
O 7.267078 1.492479 0.220865
O 5.325261 0.560331 1.506230
N -1.335314 0.328954 -1.083630
N 5.035033 1.563507 -0.871591
C -2.735029 -0.011992 -1.365061
C -3.140707 -1.403842 -0.837925
C -3.084338 -1.573321 0.681278
C -3.660583 1.072509 -0.791659
C -0.411657 0.454142 -2.131697
C 0.991493 0.741000 -1.731314
C -1.721740 -1.979694 1.169695
C 1.599996 0.146452 -0.616850
C 1.729556 1.626978 -2.537216
C 3.668757 1.302425 -1.119417
C 2.929730 0.420364 -0.304766
C 3.054488 1.917960 -2.236373
C -4.054465 2.435847 1.188259
C -0.624518 -3.763670 2.419092
C -5.381828 1.893303 1.673609
C 6.267956 -0.822724 -0.473522
C -0.308637 -3.044987 3.712711
H -2.887930 0.002045 -2.494769
H -4.174124 -1.621749 -1.185671
H -2.500121 -2.164850 -1.334815
H -3.366257 -0.619263 1.197758
H -3.841840 -2.322052 1.006014
H -1.048147 0.313963 -0.098052
H 1.033302 -0.543793 0.021734
H 1.250175 2.080991 -3.410354
H 3.358632 -0.010121 0.604117
H 3.612454 2.609444 -2.862341
H -4.171146 3.289991 0.497178
H -3.354206 2.684565 2.006633
H 5.431197 2.372899 -1.371938
H 0.199874 -3.707761 1.686892
H -0.952358 -4.809202 2.566956
H -6.037942 1.637061 0.827078
H -5.258707 0.988468 2.279819
H -5.915136 2.632792 2.284132
H 6.558409 -1.602024 0.249547
H 7.056620 -0.827966 -1.242490
H 5.367838 -1.219273 -0.970840
H 0.018821 -2.010516 3.526021
H -1.183730 -2.994108 4.373241
H 0.495876 -3.546405 4.264568


%chk=000250656-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000250656

0 1
S 5.740029 1.490114 0.306235
O -2.879277 1.911104 0.013648
O -2.459604 -3.717798 1.650296
O -4.818738 0.621266 0.069285
O -1.235722 1.368282 -3.038468
O -1.157473 -2.044085 0.714977
O 6.433258 2.960672 0.143189
O 4.614455 1.205951 1.448312
N -1.453726 -0.053003 -1.212498
N 5.035091 0.798567 -1.493612
C -2.907914 -0.115317 -1.324656
C -3.469557 -1.563620 -1.255755
C -3.572532 -2.247662 0.131907
C -3.643659 0.814433 -0.334756
C -0.702293 0.701199 -2.089686
C 0.790447 0.697649 -1.876170
C -2.274123 -2.622960 0.822832
C 1.462480 -0.163454 -0.964574
C 1.551850 1.617765 -2.644533
C 3.621219 0.816001 -1.599213
C 2.860638 -0.113789 -0.833228
C 2.943994 1.699897 -2.491974
C -3.516147 2.925467 0.915356
C -1.291187 -4.158373 2.484296
C -3.282972 2.556869 2.382472
C 7.131872 0.213389 0.531022
C -1.241286 -3.372428 3.796442
H -3.140131 0.299140 -2.329889
H -4.500463 -1.528944 -1.650802
H -2.873135 -2.183475 -1.949975
H -4.140190 -1.585001 0.815763
H -4.176820 -3.167500 0.045035
H -1.039953 -0.607804 -0.450853
H 0.912276 -0.893411 -0.361184
H 1.013067 2.265117 -3.343593
H 3.379066 -0.787878 -0.145692
H 3.520682 2.434545 -3.068089
H -4.592565 2.981136 0.675933
H -3.011202 3.863570 0.636951
H 5.468989 1.499151 -2.132049
H -0.369287 -4.021829 1.893124
H -1.487482 -5.229604 2.647379
H -3.807129 1.621282 2.641010
H -2.206028 2.436123 2.590201
H -3.672517 3.361035 3.033882
H 7.593229 0.444101 1.501392
H 7.826096 0.353777 -0.307866
H 6.648859 -0.771516 0.511242
H -1.033509 -2.305218 3.611320
H -2.193126 -3.463597 4.347068
H -0.433348 -3.772234 4.436643


