%chk=000115368.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000115368

0 1
S 7.798417 -1.657141 0.270294
O -5.450196 -2.152112 0.701613
O -4.952206 2.397023 1.241367
N -4.890415 0.075090 1.097632
N 1.173486 -1.053394 -0.077555
N 4.041031 -0.744382 -0.296710
N 6.093246 -1.946425 0.138353
C -7.162825 -0.368206 0.537761
C -6.886529 1.145609 0.328953
C -7.983198 -1.082839 -0.537160
C -6.820925 1.619054 -1.133024
C -7.725911 -0.570720 -1.955888
C -7.881547 0.952231 -2.011128
C -5.776989 -0.993991 0.747721
C -5.492062 1.362187 0.941817
C -3.473329 -0.122131 1.492796
C -2.597282 -0.429426 0.268763
C -1.125642 -0.546978 0.676502
C -0.245230 -0.890897 -0.537914
C 1.832556 0.277336 0.131445
C 1.966765 -1.856065 -1.066703
C 3.249708 0.057161 0.695985
C 3.392066 -2.079634 -0.526849
C 5.439079 -0.805301 -0.024050
C 6.282556 0.415564 -0.040552
C 7.646230 0.080423 0.130845
C 5.924766 1.754864 -0.235445
C 8.648677 1.047004 0.146356
C 6.922586 2.728721 -0.224480
C 8.271778 2.379010 -0.029571
H -7.708213 -0.490759 1.512470
H -7.645978 1.747474 0.877358
H -7.773326 -2.174011 -0.487219
H -9.060342 -0.970315 -0.297395
H -6.933460 2.721613 -1.161218
H -5.817410 1.410816 -1.559690
H -6.711073 -0.864114 -2.289329
H -8.427349 -1.055071 -2.661833
H -7.784347 1.310759 -3.053848
H -8.896629 1.246372 -1.681617
H -3.125151 0.803116 2.009124
H -3.425205 -0.960320 2.225097
H -2.942694 -1.371749 -0.205408
H -2.721768 0.361211 -0.496148
H -0.996226 -1.330335 1.451860
H -0.779721 0.394913 1.145213
H -0.361641 -0.123529 -1.332319
H -0.589891 -1.854089 -0.975809
H 1.231924 0.852658 0.869727
H 1.886371 0.885920 -0.797774
H 2.014841 -1.381568 -2.071065
H 1.472490 -2.844753 -1.188521
H 3.742384 1.037445 0.865858
H 3.187518 -0.459847 1.681054
H 3.363798 -2.694472 0.400971
H 3.994569 -2.645603 -1.272528
H 4.881090 2.024000 -0.401882
H 9.692276 0.773659 0.287085
H 6.659329 3.774873 -0.373080
H 9.030674 3.161369 -0.022107


%chk=000115368-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000115368

0 1
S 7.924790 -1.796931 -0.267259
O -5.511181 -2.071749 0.952204
O -4.941719 2.579610 0.864552
N -4.925736 0.218839 1.015925
N 1.213417 -0.955671 -0.134644
N 4.098246 -0.802594 -0.233227
N 6.117363 -2.046458 -0.301969
C -7.224953 -0.256275 0.626227
C -6.917736 1.196663 0.154342
C -8.171133 -1.107149 -0.249787
C -6.837192 1.343478 -1.399972
C -7.967774 -0.891032 -1.766438
C -7.995475 0.614463 -2.113053
C -5.828365 -0.861525 0.853481
C -5.521384 1.474531 0.728507
C -3.516896 0.054472 1.412947
C -2.587359 -0.209303 0.207447
C -1.119358 -0.381071 0.655934
C -0.184859 -0.665490 -0.538113
C 1.932888 0.234282 0.381846
C 1.989662 -1.589125 -1.232350
C 3.334264 -0.162318 0.871867
C 3.393173 -1.998325 -0.756470
C 5.499436 -0.851628 -0.163262
C 6.354747 0.338973 -0.015862
C 7.737834 -0.012873 -0.015142
C 5.998674 1.713376 0.029139
C 8.755562 0.959255 0.093001
C 7.006024 2.690167 0.133468
C 8.377163 2.314771 0.181168
H -7.666331 -0.197514 1.644167
H -7.644757 1.925721 0.550562
H -8.026044 -2.171052 0.016333
H -9.216589 -0.846916 0.008129
H -6.815663 2.419144 -1.650820
H -5.881447 0.911189 -1.761006
H -6.996918 -1.321865 -2.085382
H -8.755745 -1.434135 -2.321259
H -7.905780 0.762982 -3.205862
H -8.968419 1.050242 -1.805737
H -3.217070 0.982852 1.932217
H -3.465485 -0.792338 2.121061
H -2.929414 -1.122606 -0.316600
H -2.668657 0.635289 -0.504903
H -1.033881 -1.222173 1.371010
H -0.797536 0.534609 1.191112
H -0.236215 0.189779 -1.262755
H -0.564647 -1.558626 -1.071803
H 1.369920 0.660250 1.230936
H 2.028857 1.028576 -0.404170
H 2.095560 -0.901945 -2.110398
H 1.448374 -2.492795 -1.568596
H 3.874628 0.720420 1.246322
H 3.226282 -0.880566 1.714911
H 3.313689 -2.782978 0.026143
H 3.981589 -2.416420 -1.589436
H 4.949293 2.013904 -0.049733
H 9.812332 0.673762 0.096920
H 6.733764 3.750383 0.165728
H 9.149686 3.086760 0.266603


