%chk=000063252.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000063252

0 1
 S    1.630600       1.321000      0.9794000    
 O   -2.926200      -1.866900      0.7168000    
 N   -1.054100     -0.6123000      3.1099999E-02
 N    4.188200      0.6921000       1.093600    
 N   -1.346000       1.688300     -0.5008000    
 N    3.524300       2.417600     -0.4257000    
 C  -0.5877000      0.6445000     -0.3618000    
 C  -0.2018000      -1.769100      5.8800001E-02
 C    5.736700       1.278400     -0.6509000    
 C    5.595100      0.7404000      0.7677000    
 C   0.8922000      0.8691000     -0.5963000    
 C   -2.408200     -0.8054000      0.3779000    
 C   -3.273000      0.3865000      0.2510000    
 C    4.940800       2.574700     -0.8014000    
 C   -2.708600       1.577000     -0.2071000    
 C  -4.5000002E-02  -2.558100      -1.074800    
 C    3.285200       1.523700      0.4766000    
 C   0.4625000      -2.083800       1.239100    
 C   -4.636600      0.3147000      0.5599000    
 C   -3.527500       2.702700     -0.3535000    
 C   0.7869000      -3.676800      -1.028000    
 C  -0.7501000      -2.237200      -2.352800    
 C    1.294400      -3.202400       1.285900    
 C   -5.441000       1.443400      0.4102000    
 C    1.456700      -3.998900      0.1524000    
 C   -4.887600       2.636800     -4.7300000E-02
 H    5.356200      0.5360000      -1.364200    
 H    6.792000       1.449800     -0.8884000    
 H    6.035800     -0.2583000      0.8466000    
 H    6.110000       1.395800       1.478300    
 H    1.016500       1.686300      -1.314800    
 H    1.382500     -1.6100001E-02  -1.005800    
 H    5.383700       3.372000     -0.1931000    
 H    4.985600       2.901300      -1.845900    
 H    3.879700      3.9000001E-02   1.807100    
 H   0.3368000      -1.476500       2.131300    
 H   -5.088800     -0.6074000      0.9142000    
 H   -3.107900       3.642400     -0.7049000    
 H   0.9249000      -4.308400      -1.901600    
 H  -0.5152000      -2.962400      -3.139700    
 H   -1.835300      -2.256200      -2.209800    
 H  -0.4499000      -1.251400      -2.722200    
 H    1.814400      -3.454100       2.205500    
 H   -6.499300       1.391700      0.6487000    
 H    2.104300      -4.870100      0.1893000    
 H   -5.513400       3.516700     -0.1641000    


%chk=000063252-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000063252

0 1
S 1.591623 2.151190 0.847136
O -2.374397 -1.967316 0.408799
N -0.954552 -0.159440 -0.098675
N 4.131061 1.345785 1.369374
N -1.782401 2.097212 -0.318000
N 3.328652 0.809123 -0.834079
C -0.786535 1.218835 -0.359811
C 0.158360 -1.103664 -0.181504
C 5.398475 -0.334807 0.091757
C 5.489660 0.827424 1.109375
C 0.578116 1.746418 -0.710828
C -2.242981 -0.723671 0.222131
C -3.335781 0.263078 0.294886
C 4.600750 0.113798 -1.158948
C -3.068265 1.640756 0.014634
C 0.387334 -1.804771 -1.394995
C 3.187509 1.318458 0.352478
C 0.933315 -1.340731 0.970755
C -4.649788 -0.156894 0.628301
C -4.134690 2.581460 0.073463
C 1.442910 -2.749283 -1.413860
C -0.486351 -1.577901 -2.612329
C 1.974540 -2.292143 0.931657
C -5.692250 0.782608 0.686084
C 2.229309 -2.997022 -0.266253
C -5.430413 2.154853 0.406671
H 4.878906 -1.185980 0.569051
H 6.413198 -0.667663 -0.193723
H 5.926632 0.480258 2.062836
H 6.143964 1.630590 0.710766
H 0.450304 2.689155 -1.258414
H 1.241558 1.052748 -1.264813
H 5.217428 0.790712 -1.785345
H 4.353708 -0.762736 -1.785162
H 3.893850 1.732326 2.282123
H 0.710044 -0.785914 1.886722
H -4.817055 -1.219185 0.834174
H -3.908523 3.629611 -0.144195
H 1.636889 -3.306914 -2.337786
H -0.111387 -2.146774 -3.479433
H -1.523951 -1.904841 -2.412584
H -0.529972 -0.510487 -2.898260
H 2.569974 -2.488040 1.830085
H -6.707101 0.462646 0.944969
H 3.028876 -3.745867 -0.305242
H -6.247752 2.883101 0.452512


