%chk=000001258.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000001258

0 1
O 5.112087 0.713920 -0.562150
O 4.601903 -1.924712 -0.061482
O -0.246357 0.607064 0.920954
O -0.865714 2.271858 -0.562792
O -3.598724 2.864066 -0.756788
N 3.352691 -1.314067 0.180032
C 3.674731 0.801622 -0.980471
C 4.050813 1.001710 0.456795
C 2.845640 -0.487371 -1.056233
C 3.450986 -0.166493 1.250997
C 1.366126 -0.072431 -0.847230
C 2.031327 0.278246 1.688121
C 1.182293 0.741734 0.471654
C 2.400179 -2.440011 0.585281
C -1.181742 1.414088 0.293155
C -2.599745 1.107787 0.764777
C -3.502545 2.374684 0.611681
C -3.157293 -0.123250 0.039995
C -3.763382 -1.160455 0.792311
C -3.117323 -0.231563 -1.373874
C -4.324157 -2.285416 0.147284
C -3.675226 -1.357972 -2.018384
C -4.280083 -2.388227 -1.262063
H 3.430190 1.618877 -1.668829
H 4.113789 1.982916 0.941929
H 3.021132 -1.118561 -1.939827
H 4.074927 -0.562180 2.065698
H 1.032181 0.550990 -1.696754
H 0.712803 -0.961512 -0.830441
H 1.511318 -0.538776 2.215841
H 2.111803 1.113543 2.408948
H 1.352311 1.811996 0.261299
H 1.365758 -2.134756 0.812998
H 2.421193 -3.151271 -0.253099
H 2.869573 -2.914133 1.459502
H -2.537824 0.867290 1.842972
H -3.120256 3.167462 1.291990
H -4.531491 2.116170 0.910447
H -3.795260 -1.089512 1.886782
H -2.670249 0.569754 -1.971003
H -2.669578 3.067775 -1.055298
H -4.790986 -3.078503 0.741979
H -3.645789 -1.427710 -3.111536
H -4.713228 -3.260068 -1.764673


%chk=000001258-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000001258

0 1
O 5.108072 0.561035 -0.438327
O 4.480082 -2.049703 0.075034
O -0.289770 0.676486 0.898592
O -0.818181 2.325291 -0.653437
O -3.496624 3.024611 -0.918184
N 3.249853 -1.387349 0.274234
C 3.687333 0.700858 -0.897742
C 4.031497 0.901914 0.547314
C 2.810643 -0.555304 -0.984293
C 3.364419 -0.232974 1.335841
C 1.343570 -0.080826 -0.821159
C 1.951939 0.270285 1.729286
C 1.154136 0.751837 0.485512
C 2.243152 -2.471954 0.664678
C -1.184670 1.490736 0.217172
C -2.628117 1.227021 0.654158
C -3.495965 2.502888 0.447783
C -3.148375 -0.047455 -0.036700
C -2.975299 -1.300749 0.606127
C -3.787933 -0.003614 -1.302978
C -3.437654 -2.490620 0.001852
C -4.252687 -1.196095 -1.903554
C -4.077628 -2.441868 -1.258583
H 3.494446 1.519553 -1.600574
H 4.119628 1.885213 1.024197
H 2.985684 -1.202317 -1.856398
H 3.950067 -0.643500 2.171386
H 1.058257 0.547258 -1.684656
H 0.655608 -0.943415 -0.817645
H 1.388272 -0.521471 2.250551
H 2.044435 1.109596 2.443936
H 1.370287 1.812850 0.270487
H 1.213116 -2.127253 0.855251
H 2.264693 -3.195157 -0.163403
H 2.667966 -2.949965 1.559408
H -2.593348 1.021961 1.741258
H -3.152825 3.285506 1.158920
H -4.547742 2.260877 0.673370
H -2.481502 -1.343342 1.584563
H -3.930608 0.964477 -1.794516
H -2.542850 3.162889 -1.175776
H -3.305208 -3.450246 0.514235
H -4.752393 -1.150180 -2.877789
H -4.438975 -3.363185 -1.728938


