%chk=000022514.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022514

1 1
 O   0.9210000      0.3583000       1.829800    
 N   -3.013400       1.084800      0.2829000    
 C   -1.792300      0.3132000      0.7592000    
 C   0.7592000      0.1184000      0.4223000    
 C    1.947100      0.7779000     -0.2756000    
 C   -3.218100      0.8819000      -1.232500    
 C   -4.292100      0.5442000      0.9549000    
 C  -0.5671000      0.7978000     -1.4400000E-02
 C   -4.692800      0.5638000      -1.381700    
 C   -4.997200     -0.2380000     -0.1355000    
 C    1.941900       2.294000     -3.7500001E-02
 C    3.267600      0.1551000      0.1971000    
 C   -2.830600       2.560100      0.6047000    
 C    3.150400       2.969800     -0.6815000    
 C    4.473800      0.8345000     -0.4470000    
 C    4.460700       2.342400     -0.2159000    
 C   0.7525000      -1.388000      0.1433000    
 C   0.6608000      -1.814000      -1.160900    
 C   0.8391000      -2.253900       1.208000    
 C   0.6549000      -3.185600      -1.415200    
 C   0.8334000      -3.625400      0.9536000    
 C   0.7413000      -4.091200     -0.3580000    
 H   -1.696700      0.4808000       1.837900    
 H   -1.989400     -0.7498000      0.5813000    
 H    1.879000      0.6291000      -1.362100    
 H   -2.636900      1.0500000E-02  -1.553200    
 H   -2.904800       1.774100      -1.782300    
 H   -4.899100       1.395900       1.280800    
 H   -4.024200     -6.5800004E-02   1.823100    
 H  -0.6840000      0.7066000      -1.097900    
 H  -0.4800000       1.857300      0.2141000    
 H   -4.905100      8.2000000E-03  -2.299500    
 H   -5.282900       1.487700      -1.398000    
 H   -6.070700     -0.3299000      5.1600002E-02
 H   -4.576900      -1.247600     -0.2152000    
 H    1.944500       2.535700       1.031200    
 H    1.070900       2.776800     -0.4885000    
 H    3.320600     -0.9109000     -4.8599999E-02
 H    3.367100      0.2360000       1.286800    
 H   -2.081600       3.006100     -5.3399999E-02
 H   -3.782200       3.069200      0.4183000    
 H   -2.554900       2.659300       1.658400    
 H    3.148500       4.039000     -0.4403000    
 H    3.076200       2.889300      -1.773200    
 H    4.475300      0.6302000      -1.524800    
 H    5.398000      0.4082000     -4.0500000E-02
 H    5.300400       2.804400     -0.7471000    
 H    4.604800       2.549000      0.8517000    
 H   0.6137000       1.255600       2.039500    
 H   0.5837000      -1.127000      -1.996900    
 H   0.9096000      -1.929700       2.240300    
 H   0.5810000      -3.548400      -2.436200    
 H   0.8998000      -4.331200       1.776500    
 H   0.7360000      -5.159100     -0.5559000    


%chk=000022514-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000022514

1 1
O 0.767327 0.565868 1.892353
N -3.103902 1.055700 0.232908
C -1.735252 0.538519 0.732546
C 0.768941 0.341084 0.428517
C 2.073430 0.937984 -0.217659
C -3.358450 0.637785 -1.247272
C -4.249977 0.368073 1.055537
C -0.520987 1.091434 -0.029400
C -4.822738 0.174289 -1.289273
C -4.984736 -0.554581 0.065675
C 2.214713 2.475968 -0.062351
C 3.341718 0.225960 0.337038
C -3.199204 2.567600 0.386431
C 3.517598 2.998962 -0.718693
C 4.633286 0.745344 -0.338470
C 4.771261 2.275201 -0.178822
C 0.634229 -1.166571 0.100648
C 0.603788 -1.604224 -1.250869
C 0.511421 -2.134424 1.128090
C 0.467005 -2.974521 -1.564933
C 0.380080 -3.508142 0.815680
C 0.356680 -3.934155 -0.531157
H -1.652845 0.805469 1.798988
H -1.781310 -0.561222 0.648556
H 2.026125 0.711802 -1.304164
H -2.674200 -0.198335 -1.466592
H -3.119528 1.486617 -1.905215
H -4.907797 1.169573 1.427970
H -3.795423 -0.151704 1.911973
H -0.629382 0.965242 -1.122198
H -0.384635 2.162269 0.192554
H -5.005695 -0.485101 -2.152678
H -5.517539 1.030079 -1.368764
H -6.038937 -0.690036 0.355396
H -4.514264 -1.553026 0.028479
H 2.207584 2.737263 1.015240
H 1.357573 3.000721 -0.527990
H 3.257522 -0.868515 0.204844
H 3.439010 0.418804 1.430230
H -2.400659 3.049083 -0.195076
H -4.180480 2.904866 0.018097
H -3.090213 2.827319 1.451018
H 3.602261 4.089418 -0.551362
H 3.457746 2.849677 -1.816823
H 4.610468 0.485484 -1.416705
H 5.511224 0.230078 0.093966
H 5.674322 2.635445 -0.705818
H 4.907792 2.522497 0.894067
H 1.662331 0.340518 2.252570
H 0.708680 -0.882180 -2.070555
H 0.519727 -1.809213 2.173497
H 0.460502 -3.295044 -2.612529
H 0.300985 -4.243410 1.623944
H 0.262628 -4.997888 -0.773442


