Table I: 9 label x(Bohr) y(Bohr) z(Bohr) q p$_{x}$ ( e • Bohr ) p$_{y}$ ( e • Bohr ) p$_{z}$ ( e • Bohr ) C 1 -9.565 1.113 -3.478 0.973 0.000 0.044 0.092 C 3 -7.152 0.889 -2.403 0.929 0.038 -0.017 0.029 C 5 -6.682 1.814 0.029 0.928 0.046 0.017 0.005 C 7 -8.685 2.931 1.361 0.857 -0.014 -0.025 -0.090 C 9 -11.028 3.132 0.263 1.055 0.105 -0.062 -0.039 C11 -11.494 2.232 -2.174 0.992 0.101 -0.009 0.026 N13 -4.247 1.613 1.055 0.472 -0.038 -0.096 -0.101 C15 -2.340 0.409 -0.158 0.997 -0.061 0.124 0.024 C17 -2.850 -0.583 -2.637 0.738 -0.052 0.121 0.041 C19 -5.129 -0.334 -3.709 1.046 0.019 0.001 0.116 C21 -3.738 2.886 3.487 0.859 -0.053 -0.089 -0.108 C23 -4.351 1.265 5.791 0.893 0.020 -0.005 -0.027 C25 0.000 0.000 1.050 0.421 0.000 0.000 -0.310 H27 -1.393 -1.638 -3.559 0.393 0.072 0.038 0.027 H29 -5.484 -1.128 -5.546 0.341 0.003 -0.020 -0.040 H31 -8.451 3.626 3.244 0.331 -0.016 0.024 0.046 H33 -12.532 3.997 1.319 0.347 -0.033 0.016 0.015 H35 -13.340 2.406 -2.997 0.351 -0.036 0.003 -0.016 H37 -9.869 0.384 -5.351 0.331 -0.028 -0.008 -0.037 H39 -1.778 3.440 3.479 0.319 0.024 0.010 -0.006 H41 -4.812 4.618 3.507 0.313 -0.023 0.024 -0.001 H43 -6.323 0.721 5.833 0.299 -0.033 -0.015 0.012 H45 -3.944 2.325 7.497 0.315 0.002 0.013 0.035 H47 -3.236 -0.453 5.827 0.271 0.003 -0.036 0.020