%chk=000046491.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046491

0 1
 O   0.2280000     -9.2699997E-02  -1.567000    
 O   -2.518300       2.624900      0.9802000    
 O    2.777600      0.4912000     -0.4078000    
 O   0.3648000     -0.2248000       3.078200    
 O    3.893400      -2.085800     -0.5751000    
 O    4.565500       1.665400      0.4432000    
 N   0.2573000     -0.3076000      0.7484000    
 N   -1.146500       1.109900       2.008800    
 N    4.160100       1.571300      -1.818100    
 C   -1.687200      0.7674000     -0.3581000    
 C   -1.837900       1.705800      -1.581300    
 C  -0.3034000      0.1061000     -0.4717000    
 C   -2.828500     -0.2749000     -0.3961000    
 C   -1.823400       1.611300      0.9114000    
 C    1.424900      -1.180200      0.6924000    
 C    2.743700     -0.4093000      0.7001000    
 C  -0.1462000      0.1441000       2.017500    
 C  -0.7271000       2.732800      -1.619700    
 C   -4.149300      0.1549000     -0.4049000    
 C   -2.519800      -1.628900     -0.4215000    
 C    3.968700      -1.314500      0.6199000    
 C   -5.179000     -0.7854000     -0.4395000    
 C   -3.549700      -2.569200     -0.4562000    
 C   -4.879200      -2.147300     -0.4651000    
 C    3.891900       1.275200     -0.5046000    
 C    5.019700      -2.939600     -0.7132000    
 H   -2.791900       2.246800      -1.566300    
 H   -1.830400       1.132400      -2.518000    
 H    1.396200      -1.870000       1.544100    
 H    1.349100      -1.788100     -0.2170000    
 H    2.794200      0.1836000       1.622700    
 H   -1.342400       1.555700       2.900800    
 H  -0.6885000       3.351600     -0.7187000    
 H   0.2659000       2.305100      -1.777300    
 H  -0.9013000       3.415500      -2.459600    
 H   -4.412400       1.207600     -0.3774000    
 H   -1.506500      -2.012900     -0.4210000    
 H    4.911100     -0.7593000      0.6317000    
 H    3.972100      -1.993700       1.481300    
 H   -6.214400     -0.4574000     -0.4446000    
 H   -3.317100      -3.630000     -0.4772000    
 H   -5.681000      -2.879400     -0.4919000    
 H    5.940800      -2.352600     -0.7803000    
 H    4.905200      -3.513500      -1.636700    
 H    5.077800      -3.638600      0.1267000    
 H    4.954500       2.145600      -2.078900    
 H    3.572100       1.224000      -2.568200    


%chk=000046491-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046491

0 1
O 0.040338 -0.484392 -1.734081
O -2.443334 2.553188 1.019818
O 2.978116 0.383186 -0.612476
O 0.715749 -0.267736 2.883272
O 4.001491 -2.467020 -0.271329
O 4.362464 1.901253 0.556492
N 0.396541 -0.391734 0.562752
N -0.930702 1.058628 1.916175
N 3.713154 2.243198 -1.678276
C -1.647691 0.730475 -0.448175
C -1.824321 1.680238 -1.678455
C -0.333819 -0.066940 -0.609219
C -2.847722 -0.279577 -0.404137
C -1.705119 1.547402 0.854574
C 1.592799 -1.269196 0.455115
C 2.901638 -0.476169 0.598982
C 0.089428 0.093606 1.853041
C -0.717600 2.745788 -1.817831
C -4.130569 0.189950 -0.016241
C -2.706209 -1.632246 -0.805040
C 4.119283 -1.396416 0.718385
C -5.242953 -0.678317 -0.020200
C -3.823069 -2.498440 -0.805044
C -5.094910 -2.028485 -0.411419
C 3.750638 1.555661 -0.486234
C 5.169396 -3.343405 -0.273776
H -2.807543 2.171457 -1.575473
H -1.853925 1.040585 -2.577367
H 1.541245 -2.028754 1.251747
H 1.563931 -1.757173 -0.529172
H 2.887733 0.178976 1.489120
H -1.063078 1.495135 2.834434
H -0.698188 3.424989 -0.946904
H 0.279189 2.282272 -1.931140
H -0.902809 3.362479 -2.715457
H -4.259709 1.232822 0.292741
H -1.738648 -2.015859 -1.141783
H 5.046216 -0.805995 0.563301
H 4.145098 -1.822344 1.747273
H -6.224525 -0.297961 0.283422
H -3.695113 -3.540339 -1.118839
H -5.958340 -2.702733 -0.411864
H 6.095622 -2.783170 -0.522143
H 4.983656 -4.104448 -1.047528
H 5.307323 -3.842644 0.709424
H 4.225872 3.116612 -1.756435
H 3.196177 1.866092 -2.469631


