---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 2.586453 0.749851 -0.001765 2 C 1.142496 0.492305 -0.001338 3 C 0.178451 1.511159 -0.000044 4 N -1.102585 1.241733 0.003805 5 C -1.651376 -0.079113 0.000799 6 N -0.713277 -1.073044 0.001353 7 H -1.064913 -2.022406 -0.000261 8 C 0.668761 -0.915507 0.000441 9 O 1.420339 -1.848957 0.000319 10 O -2.834496 -0.225579 -0.003175 11 H -1.838995 1.995447 -0.000402 12 H 0.464337 2.555657 -0.003356 13 H 2.824304 1.809255 -0.024669 14 H 3.040593 0.284389 0.879199 15 H 3.050247 0.240948 -0.852330 ---------------------------------------------------- ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 2 3 Frequency: 43.30 101.09 148.48 Force Cnst: 0.0013 0.0198 0.1244 Red. Mass: 1.1442 3.2838 9.5733 IR Active: YES YES YES IR Intens: 1.957 1.877 5.211 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.001 0.062 0.000 0.000 0.239 0.000 0.000 -0.002 C 0.000 -0.001 -0.019 0.000 0.001 0.027 0.000 0.000 0.067 C 0.000 0.000 -0.026 0.000 0.000 -0.156 0.000 0.000 -0.004 N 0.000 0.000 -0.015 0.000 0.000 -0.197 0.000 0.001 -0.021 C 0.000 0.000 0.013 0.000 0.000 0.032 0.000 0.000 0.063 N 0.000 0.000 -0.004 0.000 0.000 0.014 0.000 0.000 0.611 H -0.001 0.000 0.003 0.000 0.000 0.079 0.000 0.000 0.585 C 0.000 0.000 -0.029 0.000 0.000 -0.043 0.000 0.000 0.078 O 0.000 -0.001 -0.051 0.000 0.000 -0.131 -0.001 0.000 -0.364 O 0.000 0.000 0.043 -0.001 -0.001 0.196 0.002 0.000 -0.322 H 0.000 0.000 -0.017 0.000 0.000 -0.252 0.000 0.000 -0.131 H 0.001 -0.001 -0.041 0.000 0.000 -0.238 0.000 0.000 -0.089 H -0.001 -0.009 -0.394 0.005 0.007 0.651 -0.001 -0.001 -0.029 H -0.170 0.473 0.410 -0.042 -0.372 0.056 0.049 0.009 -0.024 H 0.164 -0.446 0.430 0.041 0.352 0.041 -0.049 -0.010 -0.024 TransDip -0.001 0.002 0.045 0.000 -0.001 -0.044 0.000 0.000 0.073 Mode: 4 5 6 Frequency: 291.69 298.85 391.33 Force Cnst: 0.1993 0.1635 0.2646 Red. Mass: 3.9766 3.1071 2.9331 IR Active: YES YES YES IR Intens: 0.089 4.176 5.772 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.001 -0.003 0.119 -0.020 0.307 0.001 0.001 0.000 -0.022 C -0.001 0.001 -0.261 0.041 -0.076 -0.001 0.001 0.001 0.261 C -0.001 0.000 -0.240 0.035 -0.081 -0.002 -0.001 0.000 -0.200 N 0.000 0.000 0.290 0.036 -0.013 0.002 0.000 0.000 0.098 C 0.001 0.000 0.090 0.009 0.016 0.001 0.000 0.000 0.065 N 0.000 -0.001 0.022 -0.010 -0.006 0.000 0.000 0.001 -0.099 H 0.000 -0.001 -0.021 -0.043 0.006 0.000 0.002 0.001 -0.438 C 0.000 0.000 -0.070 0.023 -0.099 0.000 0.000 0.001 0.171 O 0.002 0.002 0.057 -0.091 -0.190 0.001 -0.001 0.000 -0.080 O 0.001 0.001 -0.097 0.001 0.076 -0.001 0.000 -0.001 -0.028 H -0.001 -0.001 0.361 0.060 0.010 0.002 0.000 -0.001 -0.016 H -0.003 0.000 -0.444 0.077 -0.093 -0.004 -0.003 -0.001 -0.659 H 0.010 0.001 0.403 -0.378 0.391 0.010 -0.003 -0.004 -0.222 H -0.275 -0.187 0.162 0.143 0.472 0.004 0.247 0.094 -0.105 H 0.262 0.171 0.157 0.157 0.494 -0.014 -0.237 -0.095 -0.102 TransDip -0.001 -0.001 0.009 0.048 0.044 -0.001 0.001 0.000 -0.077 Mode: 7 8 9 Frequency: 402.12 449.28 543.98 Force Cnst: 1.0016 0.8272 1.4728 Red. Mass: 10.5131 6.9559 8.4475 IR Active: YES YES YES IR Intens: 30.475 20.519 3.611 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.197 0.005 0.000 0.355 0.060 0.001 0.103 -0.038 0.000 C -0.136 -0.116 0.004 0.242 0.078 -0.002 0.085 -0.190 0.000 C -0.010 -0.085 -0.001 0.061 -0.095 0.000 -0.080 -0.262 0.000 N 0.055 -0.154 -0.002 0.067 -0.244 0.001 -0.200 0.158 0.001 C 0.011 -0.077 0.000 -0.213 -0.171 0.000 -0.245 0.203 0.000 N -0.089 -0.287 0.000 -0.099 -0.032 0.002 0.030 0.272 0.000 H -0.136 -0.272 -0.003 0.194 -0.141 0.003 -0.114 0.326 0.003 C -0.011 -0.124 0.002 -0.034 0.180 -0.001 0.200 -0.108 -0.001 O 0.403 0.208 -0.002 -0.097 0.141 0.001 0.323 -0.047 0.000 O -0.067 0.500 0.001 -0.258 0.070 -0.001 -0.240 -0.058 -0.001 H -0.014 -0.222 -0.004 0.115 -0.198 0.002 0.015 0.371 0.000 H -0.005 -0.089 -0.005 -0.160 -0.034 0.002 0.098 -0.314 -0.003 H -0.359 0.042 0.000 0.330 0.069 0.000 0.003 -0.016 0.000 H -0.120 0.082 -0.003 0.347 0.090 0.016 0.146 0.008 0.002 H -0.122 0.085 -0.004 0.348 0.091 -0.017 0.149 0.009 -0.004 TransDip -0.076 -0.160 0.000 0.115 -0.088 0.000 -0.008 0.060 0.000 Mode: 10 11 12 Frequency: 594.24 688.91 713.59 Force Cnst: 0.9879 0.3692 1.9797 Red. Mass: 4.7484 1.3202 6.5988 IR Active: YES YES YES IR Intens: 0.603 33.866 5.667 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.070 -0.024 0.000 0.000 0.000 0.018 0.210 0.057 0.001 C 0.009 0.165 -0.001 0.000 0.000 0.089 0.011 0.153 0.001 C -0.232 0.055 0.001 0.000 0.000 -0.030 0.024 0.343 0.000 N -0.184 -0.089 -0.001 0.000 0.000 0.048 -0.011 0.225 0.000 C 0.046 -0.058 0.000 0.000 0.000 -0.030 -0.094 -0.030 0.002 N 0.160 0.022 0.000 0.000 -0.001 -0.053 -0.172 -0.260 0.002 H 0.279 -0.022 0.005 -0.001 -0.002 0.947 -0.392 -0.188 -0.018 C 0.197 -0.010 0.000 -0.001 0.000 -0.109 -0.025 -0.249 -0.005 O -0.036 -0.211 0.000 0.000 0.000 0.017 0.147 -0.134 0.002 O 0.003 0.216 0.000 0.000 0.000 -0.005 -0.095 -0.068 -0.001 H -0.323 -0.220 0.000 0.000 0.000 -0.005 -0.065 0.182 -0.003 H -0.413 0.105 0.003 0.000 0.000 -0.139 0.015 0.362 -0.003 H 0.422 -0.107 -0.004 -0.003 -0.001 -0.079 0.364 0.028 -0.004 H -0.082 -0.204 -0.011 0.150 0.038 -0.044 0.157 0.021 0.007 H -0.094 -0.212 0.016 -0.144 -0.036 -0.043 0.143 0.017 -0.011 TransDip 0.023 0.009 0.001 -0.002 -0.001 0.186 -0.076 -0.001 -0.004 Mode: 13 14 15 Frequency: 730.99 769.61 782.42 Force Cnst: 1.5213 1.3581 1.8807 Red. Mass: 4.8320 3.8918 5.2140 IR Active: YES YES YES IR Intens: 15.534 53.631 7.935 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.002 0.000 0.016 -0.002 0.000 -0.047 0.277 -0.001 0.001 C 0.000 -0.002 0.095 0.000 0.002 -0.118 0.019 -0.086 -0.005 C -0.003 -0.005 0.059 0.003 0.003 0.088 -0.183 -0.145 0.001 N -0.003 -0.001 -0.084 0.002 0.001 -0.081 -0.211 0.019 -0.001 C 0.003 0.001 0.396 -0.003 -0.002 0.315 0.178 0.118 -0.001 N 0.000 0.001 0.025 0.000 0.000 -0.200 -0.114 -0.063 -0.004 H -0.003 0.003 -0.521 0.004 -0.003 0.672 -0.418 0.049 0.015 C -0.002 0.002 -0.370 0.002 0.000 0.254 -0.177 -0.042 0.011 O -0.002 0.003 0.108 0.001 -0.002 -0.074 -0.020 0.117 -0.003 O 0.005 0.001 -0.110 -0.003 -0.001 -0.094 0.229 0.024 0.001 H -0.004 -0.004 -0.486 0.004 0.001 -0.299 -0.306 -0.063 0.002 H -0.004 -0.006 -0.250 0.003 0.003 0.012 -0.219 -0.142 0.008 H -0.006 -0.001 -0.090 0.007 0.002 0.156 0.064 0.056 0.002 H 0.197 0.052 -0.060 -0.296 -0.065 0.080 0.343 0.158 0.041 H -0.182 -0.045 -0.060 0.279 0.059 0.080 0.360 0.164 -0.044 TransDip -0.001 0.000 -0.126 0.001 -0.001 0.235 -0.086 0.027 0.004 Mode: 16 17 18 Frequency: 900.54 926.33 995.52 Force Cnst: 0.6283 1.4582 0.9090 Red. Mass: 1.3149 2.8842 1.5568 IR Active: YES YES YES IR Intens: 50.837 17.409 43.304 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.001 0.000 0.074 0.038 -0.089 0.002 0.002 -0.006 -0.132 C -0.001 0.000 -0.023 -0.022 -0.111 -0.001 0.000 -0.001 0.149 C 0.000 0.000 -0.103 -0.024 0.003 0.000 -0.001 0.005 -0.058 N 0.001 0.000 -0.055 -0.074 0.219 0.001 0.000 -0.002 -0.049 C 0.000 0.000 0.079 -0.024 -0.147 -0.001 0.000 0.000 0.027 N 0.000 0.000 -0.015 0.126 -0.126 0.000 0.000 0.002 0.006 H 0.001 0.000 0.023 0.516 -0.275 -0.001 -0.001 0.002 0.033 C 0.000 0.000 0.019 0.036 0.108 0.001 0.000 0.000 -0.051 O 0.000 0.000 -0.001 -0.070 0.032 0.000 0.001 0.000 0.015 O 0.000 0.000 -0.025 -0.028 0.043 0.000 0.000 0.000 -0.011 H -0.001 0.001 0.585 -0.074 0.236 -0.005 -0.005 -0.004 0.556 H 0.002 0.002 0.621 0.295 -0.080 0.001 -0.007 0.007 0.152 H -0.007 -0.004 -0.204 -0.396 0.015 0.000 -0.012 0.007 0.322 H 0.310 0.037 -0.085 0.214 0.211 0.058 -0.484 -0.023 0.136 H -0.300 -0.037 -0.084 0.224 0.214 -0.068 0.491 0.045 0.131 TransDip -0.004 0.001 0.228 -0.129 -0.035 -0.002 0.001 0.005 0.211 Mode: 19 20 21 Frequency: 1007.82 1057.72 1220.12 Force Cnst: 1.0591 0.8343 2.8971 Red. Mass: 1.7698 1.2658 3.3030 IR Active: YES YES YES IR Intens: 11.070 10.503 50.117 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.030 0.139 -0.006 0.000 -0.001 -0.030 -0.101 -0.111 0.001 C 0.035 0.031 0.006 0.000 0.000 0.043 0.182 0.165 -0.001 C 0.014 -0.150 -0.003 0.000 0.000 -0.114 -0.036 -0.105 0.000 N -0.024 0.093 -0.001 0.000 0.000 0.080 -0.005 0.053 0.000 C 0.000 -0.007 0.001 0.000 0.000 0.000 0.023 -0.014 0.000 N -0.005 -0.096 0.000 0.000 0.000 -0.001 -0.172 -0.091 0.000 H 0.064 -0.125 0.001 -0.001 0.001 -0.012 -0.579 0.052 0.001 C 0.000 0.020 -0.002 0.000 0.000 -0.006 0.210 0.129 0.000 O -0.027 0.023 0.001 0.000 0.000 -0.001 -0.014 -0.033 0.000 O 0.013 0.005 0.000 0.000 0.000 0.004 0.041 -0.010 0.000 H 0.087 0.203 0.018 0.000 -0.003 -0.679 0.167 0.219 0.002 H 0.229 -0.220 0.011 0.000 0.003 0.702 -0.218 -0.063 0.000 H 0.604 -0.012 0.007 -0.001 0.001 0.058 -0.522 -0.021 0.006 H -0.299 -0.321 -0.096 -0.099 -0.007 0.024 -0.060 0.130 0.103 H -0.286 -0.321 0.117 0.098 0.009 0.024 -0.058 0.121 -0.110 TransDip 0.083 -0.066 0.008 0.003 -0.001 -0.104 0.224 0.036 0.001 Mode: 22 23 24 Frequency: 1259.75 1314.00 1336.91 Force Cnst: 1.8636 2.2282 1.8143 Red. Mass: 1.9932 2.1903 1.7229 IR Active: YES YES YES IR Intens: 59.144 70.927 26.044 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.031 0.025 0.000 -0.092 0.009 0.000 0.071 -0.058 0.001 C -0.092 -0.060 0.001 0.219 -0.020 -0.001 -0.079 0.156 0.000 C -0.002 0.042 0.000 0.124 0.068 0.000 0.050 -0.054 0.000 N -0.008 0.006 0.000 -0.144 -0.018 0.000 -0.036 -0.055 0.000 C 0.036 -0.184 0.000 0.014 0.055 0.000 -0.002 0.099 0.000 N -0.103 0.097 0.000 0.001 -0.021 0.000 0.043 -0.037 0.000 H -0.439 0.226 0.001 0.078 -0.050 0.000 0.056 -0.043 0.000 C 0.102 0.060 0.000 -0.032 -0.019 0.000 -0.020 -0.022 0.000 O 0.005 -0.008 0.000 -0.004 0.015 0.000 0.000 -0.012 0.000 O 0.022 0.016 0.000 -0.018 -0.001 0.000 -0.023 -0.010 0.000 H -0.265 -0.234 0.001 -0.639 -0.462 0.002 -0.063 -0.079 0.000 H 0.690 -0.144 -0.001 0.341 0.025 -0.002 0.619 -0.220 -0.001 H 0.218 -0.014 -0.003 -0.233 0.029 0.000 -0.089 -0.008 0.004 H 0.014 -0.004 -0.010 0.017 -0.168 -0.134 -0.247 0.275 0.319 H 0.017 0.000 0.010 0.010 -0.165 0.144 -0.247 0.260 -0.339 TransDip 0.133 -0.207 0.000 0.264 -0.055 0.002 -0.146 0.073 -0.002 Mode: 25 26 27 Frequency: 1381.49 1414.14 1432.65 Force Cnst: 1.6405 4.6916 1.2665 Red. Mass: 1.4589 3.9819 1.0473 IR Active: YES YES YES IR Intens: 68.413 62.348 16.174 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.072 -0.013 -0.002 0.098 0.048 0.007 0.001 -0.001 -0.053 C -0.082 0.058 -0.001 -0.100 -0.233 0.003 0.000 -0.009 -0.021 C -0.006 -0.016 0.000 -0.014 0.081 0.000 -0.001 0.002 0.000 N 0.004 -0.044 0.000 0.052 -0.037 0.000 0.002 0.001 0.000 C -0.003 0.111 0.000 0.001 0.246 0.000 0.000 0.004 0.000 N 0.007 -0.063 0.000 -0.120 -0.124 0.000 -0.010 0.000 -0.001 H -0.027 -0.054 0.000 0.303 -0.289 0.001 0.037 -0.017 -0.004 C 0.054 0.042 0.000 0.203 0.203 -0.001 0.004 0.005 0.008 O -0.011 -0.012 0.000 -0.013 -0.034 0.000 0.002 -0.002 -0.001 O -0.018 -0.016 0.000 -0.018 -0.047 0.000 0.002 -0.001 0.000 H 0.054 -0.001 -0.001 -0.291 -0.357 -0.001 -0.015 -0.015 -0.003 H 0.258 -0.095 0.000 -0.198 0.138 -0.001 -0.012 0.005 0.006 H 0.211 -0.074 0.020 0.045 0.055 -0.088 0.019 0.013 0.722 H 0.565 -0.003 -0.308 -0.358 -0.109 0.147 0.250 0.419 0.052 H 0.558 -0.009 0.321 -0.301 -0.021 -0.161 -0.280 -0.388 0.039 TransDip 0.234 0.125 0.004 0.080 0.240 -0.009 0.009 0.013 0.128 Mode: 28 29 30 Frequency: 1444.02 1484.09 1578.67 Force Cnst: 2.2599 1.5495 2.8654 Red. Mass: 1.8395 1.1941 1.9514 IR Active: YES YES YES IR Intens: 25.775 5.823 78.088 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.038 -0.024 0.003 -0.092 -0.038 0.003 -0.033 0.003 0.000 C 0.025 0.053 0.001 0.045 -0.044 0.001 0.116 -0.101 0.000 C -0.032 -0.019 0.000 0.034 -0.002 0.000 -0.099 0.146 0.000 N 0.011 0.010 0.000 -0.007 0.022 0.000 -0.080 -0.121 0.000 C -0.020 -0.030 0.000 0.007 -0.001 0.000 -0.030 0.030 0.000 N -0.184 0.085 0.000 0.016 -0.009 0.000 0.005 -0.020 0.000 H 0.879 -0.307 0.000 -0.088 0.029 0.000 -0.025 -0.010 0.000 C -0.030 -0.010 -0.001 0.007 -0.005 0.000 0.000 0.012 0.000 O 0.061 -0.047 0.000 -0.012 0.016 0.000 -0.005 0.010 0.000 O 0.084 0.001 0.000 -0.013 -0.001 0.000 0.041 0.008 0.000 H -0.010 -0.013 0.000 -0.140 -0.096 0.001 0.610 0.518 -0.001 H 0.114 -0.063 -0.001 -0.203 0.064 0.001 0.482 0.014 -0.001 H 0.110 -0.054 -0.041 0.656 -0.193 -0.017 0.123 -0.030 0.001 H 0.061 0.080 0.006 0.019 0.415 0.175 -0.081 0.064 0.057 H 0.094 0.128 -0.015 0.033 0.434 -0.201 -0.084 0.061 -0.062 TransDip 0.129 -0.099 -0.006 0.006 0.077 -0.006 0.147 0.242 -0.001 Mode: 31 32 33 Frequency: 1640.25 1799.54 1871.89 Force Cnst: 7.1512 18.4449 18.7312 Red. Mass: 4.5114 9.6673 9.0730 IR Active: YES YES YES IR Intens: 24.865 260.062 261.696 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.034 0.015 0.000 -0.017 0.006 0.000 -0.006 0.003 0.000 C -0.168 0.000 0.000 0.030 -0.009 0.000 0.026 -0.009 0.000 C 0.396 -0.005 -0.001 0.008 -0.021 0.000 -0.021 0.005 0.000 N -0.293 -0.079 0.000 0.006 0.012 0.000 -0.052 0.004 0.000 C -0.006 -0.061 0.000 -0.118 -0.022 -0.001 0.678 -0.015 0.002 N -0.063 0.020 0.000 0.097 -0.048 0.000 -0.092 0.046 0.000 H 0.067 -0.026 0.000 -0.484 0.163 0.000 0.273 -0.094 0.000 C 0.064 0.053 0.000 -0.438 0.532 0.000 -0.105 0.086 0.000 O 0.007 -0.024 0.000 0.275 -0.356 0.000 0.064 -0.067 0.000 O 0.065 0.025 0.000 0.067 0.016 0.000 -0.406 -0.047 -0.001 H 0.320 0.543 0.001 -0.102 -0.078 -0.001 0.330 0.373 0.000 H -0.479 0.254 0.000 -0.011 -0.022 0.000 0.016 -0.008 0.000 H 0.021 0.018 0.001 0.095 -0.017 0.000 0.021 -0.004 0.000 H 0.033 -0.012 -0.017 -0.006 0.032 -0.007 -0.004 0.005 -0.001 H 0.031 -0.013 0.018 -0.005 0.034 0.005 -0.005 0.005 0.001 TransDip 0.154 -0.042 0.000 -0.446 0.261 0.000 0.517 0.026 0.001 Mode: 34 35 36 Frequency: 3034.05 3082.33 3152.78 Force Cnst: 5.6377 6.1207 6.3404 Red. Mass: 1.0395 1.0934 1.0826 IR Active: YES YES YES IR Intens: 61.575 9.944 238.892 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.050 0.018 -0.005 0.003 -0.002 -0.088 -0.001 -0.003 0.000 C -0.001 0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 C 0.000 0.000 0.000 0.000 0.000 -0.001 -0.002 0.007 0.000 N -0.001 0.001 0.000 0.000 0.000 0.000 0.053 -0.054 0.000 C 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.001 0.000 N 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 C -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 O 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H 0.009 -0.010 0.000 0.000 0.000 0.001 -0.677 0.727 -0.003 H -0.002 -0.003 0.000 0.000 0.000 0.000 -0.017 -0.070 0.000 H 0.073 0.348 -0.009 -0.007 -0.032 -0.014 0.009 0.044 -0.001 H 0.281 -0.286 0.567 0.293 -0.294 0.528 0.000 -0.002 -0.001 H 0.255 -0.280 -0.495 -0.324 0.349 0.559 -0.001 0.000 0.002 TransDip 0.251 -0.018 0.007 -0.005 0.005 0.101 -0.376 0.322 -0.001 Mode: 37 38 39 Frequency: 3176.87 3212.69 3600.35 Force Cnst: 6.5512 6.6690 8.2365 Red. Mass: 1.1017 1.0967 1.0785 IR Active: YES YES YES IR Intens: 7.154 18.245 151.329 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.002 -0.092 0.001 0.000 -0.001 0.000 0.000 0.000 0.000 C 0.002 0.000 0.000 -0.002 0.003 0.000 0.000 0.000 0.000 C 0.001 0.001 0.000 -0.024 -0.086 0.000 0.000 0.000 0.000 N -0.003 0.002 0.000 0.007 -0.002 0.000 0.000 0.001 0.000 C 0.000 0.000 0.000 0.001 0.001 0.000 0.000 0.001 0.000 N 0.000 0.000 0.000 0.000 0.000 0.000 -0.025 -0.069 0.000 H 0.000 -0.001 0.000 0.000 0.001 0.000 0.347 0.935 0.002 C 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H 0.030 -0.032 0.000 -0.053 0.049 0.000 0.002 -0.001 0.000 H -0.006 -0.010 0.000 0.262 0.958 -0.003 0.000 -0.001 0.000 H 0.201 0.913 -0.020 0.005 0.015 0.000 0.000 0.001 0.000 H -0.094 0.081 -0.193 0.000 0.000 -0.001 0.000 0.000 -0.001 H -0.105 0.101 0.203 0.000 0.000 0.001 0.000 0.000 0.000 TransDip -0.082 -0.025 0.001 -0.030 0.134 0.000 0.147 0.365 0.000