%chk=000046712.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046712

2 1
 N    4.620500     -0.2839000      0.2481000    
 N   -1.562900     -0.7022000     -0.6067000    
 C    4.866900      0.6121000     -0.9831000    
 C    5.605100      0.2082000       1.328800    
 C    3.184500     -0.1393000      0.7281000    
 C    6.171100       1.325100     -0.6845000    
 C    6.107300       1.541600      0.8115000    
 C    4.891500      -1.742100     -8.9100003E-02
 C    2.240400     -0.5236000     -0.4013000    
 C   0.7826000     -0.4380000      4.9100000E-02
 C  -0.1676000     -0.7877000      -1.090300    
 C   -2.192300      0.4648000     -0.7166000    
 C   -2.112000      -1.796300     -8.8799998E-02
 C   -3.510100      0.5837000     -0.2712000    
 C   -4.136800     -0.5516000      0.2869000    
 C   -3.419400      -1.751200      0.3741000    
 C   -4.217800       1.792400     -0.3648000    
 C   -5.462300     -0.4487000      0.7391000    
 C   -5.533900       1.877400      8.9900002E-02
 C   -6.154800      0.7592000      0.6406000    
 H    4.065900       1.356800      -1.043600    
 H    4.896200      7.1000000E-03  -1.894000    
 H    6.423800     -0.5155000       1.405500    
 H    5.091000      0.2812000       2.292000    
 H    3.057900     -0.7882000       1.602600    
 H    3.038200      0.9032000       1.034500    
 H    6.266500       2.262600      -1.239700    
 H    7.023600      0.6864000     -0.9444000    
 H    7.078100       1.809800       1.237600    
 H    5.395500       2.339300       1.054900    
 H    4.349200      -2.031400     -0.9915000    
 H    5.962700      -1.851700     -0.2887000    
 H    4.605600      -2.359100      0.7675000    
 H    2.401300      -1.554300     -0.7295000    
 H    2.363000      0.1166000      -1.280200    
 H   0.5672000      0.5746000      0.4119000    
 H   0.6161000      -1.115700      0.8955000    
 H   4.6999999E-03  -1.803300      -1.465500    
 H  -5.4099999E-02 -0.1030000      -1.939000    
 H   -1.641000       1.290600      -1.152100    
 H   -1.511000      -2.696200     -4.0899999E-02
 H   -3.867700      -2.645200      0.7985000    
 H   -3.749800       2.676500     -0.7920000    
 H   -5.967200      -1.309400       1.172700    
 H   -6.074300       2.816300      1.4000000E-02
 H   -7.179600      0.8265000      0.9941000    


%chk=000046712-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046712

2 1
N 4.736947 -0.281833 0.175445
N -1.665075 -0.645062 -0.564326
C 5.047671 0.785363 -0.920793
C 5.647393 0.124175 1.402504
C 3.254801 -0.260529 0.603435
C 6.444606 1.314660 -0.567800
C 6.394080 1.404273 0.975918
C 5.144130 -1.668834 -0.316475
C 2.235943 -0.556413 -0.517175
C 0.788547 -0.416016 0.031348
C -0.253537 -0.738363 -1.068529
C -2.421137 0.460254 -0.820585
C -2.183568 -1.708882 0.181443
C -3.750696 0.577102 -0.346621
C -4.310800 -0.517819 0.433090
C -3.476855 -1.659004 0.674234
C -4.546659 1.737219 -0.626524
C -5.650656 -0.416615 0.909389
C -5.855213 1.805272 -0.145449
C -6.406597 0.727406 0.623144
H 4.291049 1.582131 -0.821146
H 4.963208 0.315936 -1.912715
H 6.334501 -0.717263 1.582282
H 5.001832 0.252294 2.284971
H 3.157826 -1.000741 1.418126
H 3.079598 0.743822 1.029498
H 6.630510 2.291529 -1.041742
H 7.237902 0.625998 -0.909030
H 7.396945 1.445322 1.429549
H 5.847876 2.309193 1.295361
H 4.546914 -1.946738 -1.196911
H 6.208427 -1.647954 -0.594865
H 4.990736 -2.400369 0.492205
H 2.374073 -1.581901 -0.908149
H 2.377907 0.142381 -1.363416
H 0.621698 0.612017 0.406227
H 0.645452 -1.101240 0.889123
H -0.106624 -1.761272 -1.458492
H -0.152524 -0.040657 -1.917490
H -1.957997 1.249922 -1.418945
H -1.524456 -2.566393 0.325675
H -3.858195 -2.510770 1.244396
H -4.127459 2.559176 -1.216655
H -6.082800 -1.235032 1.493978
H -6.472087 2.684147 -0.354617
H -7.435838 0.804509 0.987108


