%chk=000258587.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000258587

0 1
S 1.762613 -1.534469 0.710199
O -1.617229 -1.863725 -0.260300
O -0.185525 -0.086063 -2.458959
O 0.489697 -4.213636 -2.120974
O 1.935309 0.664158 -2.696264
O 0.261957 -5.638955 -0.378531
N -1.555076 0.185042 0.849186
N -1.648170 0.460113 3.130498
N -1.636225 2.603508 0.175767
N -1.773936 4.103908 2.108569
N -1.755404 3.338024 4.348655
C 0.730251 -1.605804 -0.779888
C 0.022882 -0.273090 -1.028663
C -1.417594 -0.462961 -0.474273
C -0.386710 -2.619083 -0.496463
C -0.706021 -3.501806 -1.715802
C -1.622203 1.565659 1.075714
C -1.561040 -0.437370 2.145850
C 2.996589 -0.247300 0.344770
C -1.683860 1.720181 2.504666
C 0.856437 0.453741 -3.196439
C 2.530126 1.060850 0.894887
C -1.750643 3.054319 3.004614
C 0.888052 -5.299068 -1.351183
C 0.390220 0.667908 -4.589444
C -1.711115 3.825612 0.766184
C 2.204877 1.191347 2.254321
C 2.416670 2.172336 0.044058
C 2.125011 -5.869714 -1.943510
C 1.753181 2.417263 2.749288
C 1.971124 3.396872 0.547639
C 1.633914 3.521271 1.898821
H 1.348456 -1.910167 -1.659456
H 0.542992 0.630391 -0.632570
H -2.225084 -0.115485 -1.165232
H -0.251346 -3.236574 0.422399
H -0.951209 -2.911184 -2.618085
H -1.516914 -4.218773 -1.491865
H -1.513516 -1.515535 2.243509
H 3.199922 -0.193858 -0.747437
H 3.944990 -0.571546 0.823809
H -0.615760 0.253294 -4.770068
H 1.083116 0.211094 -5.314318
H 0.343629 1.746403 -4.820576
H -1.727687 4.702406 0.096796
H 2.288234 0.337441 2.925494
H 2.668861 2.077748 -1.015014
H 2.980198 -5.735667 -1.259465
H 2.014718 -6.953128 -2.113362
H 2.392274 -5.400650 -2.904234
H -1.901674 4.283066 4.667547
H -1.855753 2.587422 5.016034
H 1.485433 2.509758 3.801063
H 1.881538 4.254492 -0.116928
H 1.271922 4.472285 2.286965


%chk=000258587-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000258587

0 1
S 1.786098 -1.637708 0.983281
O -1.548125 -1.899913 -0.112474
O -0.187780 -0.193505 -2.400012
O 0.505598 -4.147232 -2.330880
O 2.000492 0.546681 -2.717854
O -0.099611 -5.934687 -0.956163
N -1.434483 0.196739 1.027707
N -1.542878 0.549034 3.291149
N -1.808776 2.521975 0.231644
N -2.098090 4.093314 2.104318
N -2.026286 3.423403 4.371485
C 0.810241 -1.646133 -0.645852
C 0.083318 -0.313872 -0.930871
C -1.315397 -0.467666 -0.283416
C -0.337792 -2.673222 -0.518936
C -0.677934 -3.389951 -1.841857
C -1.672737 1.565566 1.195297
C -1.365248 -0.361320 2.315967
C 3.061597 -0.245084 0.659921
C -1.734310 1.761272 2.600437
C 0.869911 0.289584 -3.188075
C 2.604969 1.148231 1.046460
C -1.956911 3.096414 3.042031
C 0.687067 -5.435528 -1.788751
C 0.426536 0.457886 -4.621524
C -2.020106 3.757144 0.779709
C 2.106610 1.424833 2.346544
C 2.704349 2.209171 0.109008
C 1.941944 -6.067356 -2.345048
C 1.716851 2.733521 2.701772
C 2.319265 3.521924 0.467994
C 1.823384 3.788406 1.763767
H 1.512009 -1.906816 -1.453237
H 0.628641 0.581143 -0.597348
H -2.083654 -0.034036 -0.947336
H -0.156071 -3.423321 0.270877
H -0.901724 -2.666476 -2.639547
H -1.523247 -4.079602 -1.680800
H -1.202948 -1.423173 2.468430
H 3.339395 -0.303684 -0.405091
H 3.923130 -0.574102 1.267284
H -0.123735 -0.432681 -4.967510
H 1.301286 0.638408 -5.262549
H -0.261086 1.319436 -4.695637
H -2.142765 4.583842 0.073536
H 1.997217 0.607409 3.069431
H 3.067908 2.002348 -0.903899
H 2.822901 -5.667313 -1.810386
H 1.905657 -7.156316 -2.195166
H 2.061514 -5.828375 -3.413591
H -2.210903 4.389313 4.633394
H -1.955621 2.692265 5.075909
H 1.322847 2.931133 3.704977
H 2.395026 4.329842 -0.268336
H 1.507952 4.801136 2.037818


