%chk=000186784.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000186784

0 1
S 0.234570 1.350392 0.936042
P 2.051141 0.376535 1.105081
O 2.998453 1.365513 0.205500
O 1.771785 -0.900402 0.102124
O 2.545211 0.045697 2.459797
N -4.007641 0.306408 -0.379184
C -2.536029 0.138194 -0.079342
C -1.749640 1.168419 -0.944358
C -2.112567 -1.303518 -0.440572
C -2.209322 2.604778 -0.630658
C -4.481046 1.692999 -0.044097
C -4.840118 -0.683300 0.387131
C -3.714773 2.726489 -0.881695
C -2.949735 -2.344447 0.310126
C -4.436761 -2.118897 0.020880
C -0.234661 1.033590 -0.819348
C 4.408499 1.494791 0.600956
C 2.174061 -2.233444 0.570159
C 4.712297 2.952316 0.282297
C 5.211856 0.513018 -0.241435
C 1.012209 -3.117968 0.137112
C 3.485917 -2.571923 -0.123507
H -2.322786 0.318869 1.005257
H -2.006910 0.956402 -2.019499
H -2.221123 -1.458246 -1.531763
H -1.034964 -1.453059 -0.202233
H -1.980336 2.875005 0.418582
H -1.656850 3.329607 -1.256498
H -5.563913 1.748157 -0.290303
H -4.380071 1.933197 1.036714
H -5.902559 -0.516121 0.104484
H -4.768985 -0.541702 1.487624
H -3.935188 2.570033 -1.956720
H -4.067707 3.744561 -0.636247
H -2.651006 -3.364426 0.006053
H -2.756873 -2.278146 1.398066
H -5.059058 -2.838203 0.582523
H -4.641222 -2.297003 -1.054015
H 0.288385 1.773579 -1.455718
H 0.105941 0.026879 -1.143084
H 4.520883 1.288197 1.693177
H 2.288158 -2.231706 1.682174
H 5.759006 3.201785 0.480940
H 4.079725 3.623499 0.878673
H 4.498820 3.179375 -0.771014
H 6.284294 0.730914 -0.199613
H 5.070923 -0.529703 0.088156
H 4.902885 0.559358 -1.295237
H 1.072252 -3.391964 -0.922512
H 0.052392 -2.579326 0.263015
H 0.963899 -4.039385 0.725073
H 4.314602 -1.934471 0.228261
H 3.408730 -2.418401 -1.208617
H 3.770748 -3.615496 0.049090


%chk=000186784-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000186784

0 1
S 0.210683 0.048897 1.286059
P 2.491779 -0.033377 1.035376
O 2.821544 1.237321 -0.087056
O 2.765949 -1.367904 -0.045560
O 3.320189 -0.012041 2.397324
N -4.075358 0.631632 -0.237586
C -2.729300 0.024641 -0.020217
C -1.638700 0.881176 -0.730213
C -2.713638 -1.439882 -0.522610
C -1.702645 2.364081 -0.292301
C -4.149157 2.043183 0.221556
C -5.173385 -0.164875 0.373791
C -3.121478 2.927316 -0.502928
C -3.849017 -2.286632 0.089868
C -5.208407 -1.605206 -0.164506
C -0.218228 0.305367 -0.573441
C 4.026271 2.115481 0.159988
C 2.480305 -2.761631 0.453080
C 3.757146 3.362850 -0.684248
C 5.304151 1.360562 -0.228902
C 2.254943 -3.586015 -0.817205
C 3.647957 -3.255329 1.319317
H -2.489953 0.015325 1.082625
H -1.866334 0.837607 -1.818689
H -2.813970 -1.431950 -1.627070
H -1.737650 -1.895441 -0.273249
H -1.421411 2.442743 0.777203
H -0.957969 2.951722 -0.863701
H -5.174860 2.409574 0.026598
H -3.976256 2.114337 1.328673
H -6.126741 0.351153 0.151317
H -5.069002 -0.197703 1.491443
H -3.363280 2.950222 -1.583143
H -3.189569 3.963600 -0.120024
H -3.834178 -3.309084 -0.333103
H -3.687073 -2.386138 1.183171
H -6.029237 -2.163083 0.325710
H -5.418049 -1.580530 -1.251349
H 0.533956 1.007756 -0.967064
H -0.097819 -0.671599 -1.064678
H 4.044200 2.365927 1.238881
H 1.546146 -2.719173 1.052909
H 4.577675 4.091434 -0.550615
H 2.809274 3.839874 -0.383053
H 3.694579 3.097269 -1.754075
H 6.181236 2.024905 -0.116242
H 5.457908 0.480123 0.418955
H 5.247520 1.025559 -1.279183
H 3.160708 -3.570417 -1.448299
H 1.413355 -3.180571 -1.404535
H 2.029554 -4.635418 -0.552510
H 3.798667 -2.595491 2.191119
H 4.580593 -3.275224 0.727964
H 3.442173 -4.279623 1.682223


