%chk=000050304.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050304

0 1
 S   -2.408300      -3.719100     -0.2620000    
 O    2.022100      -2.068100     -0.4669000    
 N    6.147000      9.3900003E-02 -6.2000002E-03
 N    2.483200      0.1663000     -0.8814000    
 N   -1.518300      0.6119000     -0.3214000    
 N  -0.1946000      0.6879000     -0.5462000    
 C    4.691600      0.1503000      0.1888000    
 C    4.489800       1.526700      0.8265000    
 C    5.819400       1.860200       1.494200    
 C    6.713900      0.6630000       1.218900    
 C    3.901700      5.7999999E-03  -1.106000    
 C    6.645200      -1.254700     -0.2485000    
 C    8.148200      -1.265700     -0.4359000    
 C    1.605900     -0.8904000     -0.5699000    
 C   0.2158000     -0.5744000     -0.3984000    
 C  -0.8395000      -1.454500     -8.6900003E-02
 C   -1.959900     -0.6513000     -4.2900000E-02
 C  -0.8271000      -2.906700      0.1878000    
 C   -3.325300      -1.079700      0.2222000    
 C   -3.625900      -2.459400      0.1787000    
 C   -2.206800       1.825800     -0.2767000    
 C   -4.341000     -0.1617000      0.5229000    
 C   -4.937800      -2.888100      0.4252000    
 C   -5.639900     -0.6042000      0.7755000    
 C   -2.219500       2.561700      0.9003000    
 C   -2.867500       2.279600      -1.409900    
 C   -5.937600      -1.963400      0.7268000    
 C   -2.906500       3.774900      0.9449000    
 C   -3.554400       3.492900      -1.365400    
 C   -3.573800       4.240500     -0.1880000    
 H    4.370200     -0.6146000      0.9106000    
 H    3.675100       1.508300       1.558700    
 H    4.253400       2.299900      8.5199997E-02
 H    6.239300       2.769400       1.047900    
 H    5.701800       2.037000       2.568000    
 H    7.752900      0.9851000       1.097400    
 H    6.658200     -3.9999999E-02   2.060100    
 H    4.067800     -0.9765000      -1.560000    
 H    4.198400      0.7653000      -1.838400    
 H    6.372700      -1.939800      0.5643000    
 H    6.197600      -1.652900      -1.165900    
 H    2.099800       1.104300     -0.9564000    
 H    8.462300     -0.5490000      -1.202500    
 H    8.684400      -1.041200      0.4914000    
 H    8.474100      -2.259600     -0.7617000    
 H  -4.4100001E-02  -3.419700     -0.3759000    
 H  -0.6446000      -3.080300       1.253700    
 H   -4.201600      0.9001000      0.6262000    
 H   -5.198400      -3.943300      0.3850000    
 H   -6.419700      0.1121000       1.018700    
 H   -1.704300       2.209500       1.790200    
 H   -2.859600       1.706000      -2.333000    
 H   -6.950200      -2.304400      0.9221000    
 H   -2.922200       4.356700       1.861800    
 H   -4.074300       3.855300      -2.247300    
 H   -4.109000       5.184900     -0.1532000    


%chk=000050304-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000050304

0 1
S -2.286714 -3.478981 -1.173473
O 2.177100 -1.840740 -0.536141
N 6.155474 -0.099645 0.212610
N 2.498351 0.474429 -0.637745
N -1.593125 0.774301 -0.112314
N -0.211922 0.907539 -0.253851
C 4.741007 0.283659 0.513851
C 4.839521 1.626865 1.297650
C 6.296469 2.107256 1.058396
C 7.072107 0.777003 0.981527
C 3.953530 0.385179 -0.822908
C 6.433945 -1.549971 0.265134
C 7.767597 -1.922969 -0.408209
C 1.714730 -0.650422 -0.498167
C 0.259512 -0.378847 -0.319024
C -0.799983 -1.326703 -0.219421
C -1.982653 -0.574299 -0.069081
C -0.761167 -2.823101 -0.240653
C -3.320282 -1.144666 0.139253
C -3.573334 -2.476730 -0.327481
C -2.384885 1.975468 -0.167378
C -4.364448 -0.462767 0.824022
C -4.855565 -3.052374 -0.175316
C -5.638836 -1.043509 0.977568
C -1.969979 3.102523 0.579202
C -3.522348 2.042696 -1.006196
C -5.892696 -2.334725 0.458931
C -2.714506 4.298982 0.500218
C -4.264312 3.241409 -1.070132
C -3.865974 4.371563 -0.318343
H 4.236468 -0.490974 1.133443
H 4.674989 1.450476 2.376506
H 4.085014 2.363294 0.965981
H 6.379268 2.641955 0.094576
H 6.667347 2.772109 1.857386
H 8.046059 0.881095 0.470378
H 7.268121 0.382217 2.012348
H 4.166571 -0.518547 -1.420001
H 4.304227 1.264980 -1.391537
H 6.435753 -1.921679 1.323502
H 5.606073 -2.072321 -0.250058
H 2.025915 1.381385 -0.591953
H 7.776024 -1.575091 -1.456406
H 8.629124 -1.467117 0.112923
H 7.910556 -3.019129 -0.398575
H 0.124234 -3.192833 -0.777823
H -0.775051 -3.260980 0.772203
H -4.174541 0.529880 1.242250
H -5.032580 -4.070248 -0.538347
H -6.425856 -0.494841 1.505167
H -1.074011 3.030372 1.202080
H -3.815236 1.174571 -1.604032
H -6.881328 -2.792897 0.570062
H -2.396045 5.172587 1.079060
H -5.145172 3.294895 -1.718731
H -4.442435 5.301015 -0.375835


