%chk=000044165.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044165

0 1
 S   -4.497900      0.5795000     -0.2472000    
 O    7.068400      0.1570000      -1.525300    
 O   -1.256800      -5.338500     -0.2701000    
 N    3.454500      0.8904000      0.4550000    
 N   -1.511300      0.6628000      0.6123000    
 C    3.526600     -0.3241000     -0.3702000    
 C    4.683200       1.074900       1.240400    
 C    6.023400     -4.0399998E-02 -0.5816000    
 C    4.713800     -0.2660000      -1.330600    
 C    5.906800       1.177600      0.3306000    
 C    2.287100      0.8424000       1.335100    
 C   0.9781000      0.7537000      0.5451000    
 C  -0.2798000      0.7141000       1.410800    
 C   -2.019400     -0.6179000      0.2778000    
 C   -2.061900       1.896400      0.1817000    
 C   -3.352200     -0.7816000     -0.1489000    
 C   -3.398900       1.981900     -0.2547000    
 C   -1.213500      -1.776700      0.3206000    
 C   -1.295700       3.081600      0.1350000    
 C   -3.849000      -2.053100     -0.4865000    
 C   -1.710900      -3.037400     -2.0800000E-02
 C   -3.937900       3.206500     -0.6876000    
 C   -3.031100      -3.176100     -0.4215000    
 C   -1.835100       4.295000     -0.3008000    
 C   -3.158500       4.358300     -0.7093000    
 C  -0.8423000      -4.202700      3.5399999E-02
 C   0.6105000      -4.057800      0.4752000    
 H    2.652200     -0.4358000      -1.015900    
 H    3.597500      -1.223500      0.2554000    
 H    4.821100      0.2489000       1.950500    
 H    4.615500       1.999900       1.825700    
 H    6.271700     -0.9280000      1.1300000E-02
 H    4.776100      -1.194600      -1.911000    
 H    4.560300      0.5340000      -2.067600    
 H    5.848800       2.093700     -0.2725000    
 H    6.818200       1.276800      0.9325000    
 H    2.353400     -4.8000002E-03   2.030400    
 H    2.252400       1.755800       1.942300    
 H   0.9485000       1.579200     -0.1729000    
 H   0.9682000     -0.1427000     -7.5499997E-02
 H  -0.2290000     -0.1267000       2.115900    
 H  -0.2957000       1.585400       2.080100    
 H    6.859300      0.9508000      -2.046500    
 H  -0.1828000      -1.704500      0.6412000    
 H  -0.2631000       3.122700      0.4628000    
 H   -4.881600      -2.181600     -0.8050000    
 H   -4.973900       3.275900      -1.013200    
 H   -3.446500      -4.142800     -0.6920000    
 H   -1.218500       5.189200     -0.3125000    
 H   -3.583500       5.299100      -1.045100    
 H   0.6609000      -3.688300       1.502700    
 H    1.151600      -3.400800     -0.2108000    
 H    1.091200      -5.041100      0.4476000    


%chk=000044165-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000044165

0 1
S -4.658054 0.521804 0.094991
O 7.310143 -0.007017 -1.401034
O -0.963902 -5.233844 -0.143356
N 3.472957 0.664409 0.466580
N -1.596184 0.839101 0.683954
C 3.533518 -0.297901 -0.663678
C 4.662879 0.526987 1.349424
C 6.072533 -0.206796 -0.624595
C 4.812337 -0.095268 -1.503910
C 5.970265 0.765806 0.566310
C 2.214542 0.559360 1.241329
C 0.961880 0.988935 0.449145
C -0.293058 0.996665 1.370343
C -2.019805 -0.483131 0.352490
C -2.238152 2.004107 0.162482
C -3.370703 -0.766081 -0.010525
C -3.611439 1.996017 -0.213252
C -1.117284 -1.579845 0.397466
C -1.530848 3.229909 0.009816
C -3.777673 -2.074089 -0.351118
C -1.529153 -2.904402 0.095191
C -4.237177 3.140406 -0.743699
C -2.870349 -3.146362 -0.293957
C -2.167796 4.389420 -0.482616
C -3.522575 4.353030 -0.872077
C -0.577752 -4.064113 0.155458
C 0.869139 -3.818601 0.582080
H 2.650181 -0.154445 -1.309286
H 3.502089 -1.357061 -0.285893
H 4.699217 -0.491177 1.821391
H 4.574760 1.264111 2.168998
H 6.175516 -1.242649 -0.250715
H 4.854325 -0.842671 -2.317225
H 4.779013 0.912502 -1.965527
H 5.976688 1.808430 0.188729
H 6.842711 0.637311 1.232849
H 2.059486 -0.485197 1.632326
H 2.315037 1.213532 2.130232
H 1.147854 1.985857 0.011683
H 0.780185 0.305737 -0.399239
H -0.211577 0.173240 2.105398
H -0.329215 1.931612 1.957365
H 7.294858 0.908051 -1.783271
H -0.075651 -1.410127 0.673637
H -0.470677 3.285878 0.264499
H -4.819423 -2.245975 -0.641834
H -5.291110 3.085379 -1.037210
H -3.171732 -4.169100 -0.538140
H -1.591774 5.316571 -0.573424
H -4.018710 5.244703 -1.267305
H 0.917470 -3.378283 1.595854
H 1.377520 -3.120202 -0.109814
H 1.407170 -4.778535 0.580477


