PM3 PRECISE XYZ Cl 0.416 1 1.41 1 -1.056 1 C 2.135 1 0.603 1 -0.728 1 Cl 2.821 1 1.37 1 0.642 1 O -1.199 1 1.007 1 -0.361 1 C -1.675 1 -0.208 1 -0.796 1 H -1.838 1 -0.22 1 -1.88 1 H -1.003 1 -1.028 1 -0.514 1 H -2.631 1 -0.31 1 -0.273 1 Cl 3.064 1 0.881 1 -2.15 1 Cl 1.871 1 -1.073 1 -0.46 1 Bond info. 1 2 1 2 3 1 2 9 1 2 10 1 4 5 1 5 6 1 5 7 1 5 8 1
Root No. 1 2 3 4 5 6 7 8 -639.9 17.2 46.5 95.1 160.3 162.5 186.1 253.7 1 -0.1774 0.0014 -0.0134 -0.0080 -0.0070 -0.0083 0.0126 -0.0993 2 -0.0090 -0.0678 0.0260 -0.0082 0.0229 -0.0922 -0.0360 0.0097 3 0.0759 -0.0163 -0.0326 -0.0141 0.0237 0.0279 -0.0318 -0.0384 4 0.3112 0.0003 -0.0153 -0.0125 0.0039 0.0076 -0.0038 -0.0656 5 0.0010 -0.0142 0.0026 -0.0051 -0.0084 0.0396 0.0036 0.0165 6 0.0103 -0.0039 -0.0044 -0.0171 -0.0142 -0.0225 0.0042 -0.0944 7 0.0023 -0.0420 0.0097 -0.0287 -0.0196 0.1244 0.0004 0.0539 8 -0.0004 -0.0009 -0.0054 0.0008 -0.0014 -0.0003 0.0012 -0.0150 9 0.0002 0.0390 0.0113 -0.0037 -0.0217 -0.0399 0.0304 0.1185 10 0.1139 -0.0084 -0.0107 0.0993 0.0071 -0.0081 0.0836 -0.0160 11 0.0127 0.0498 -0.0378 0.0446 0.0103 -0.0461 0.0357 -0.0174 12 -0.1487 -0.0314 -0.0249 0.0685 0.0339 0.0258 0.0110 0.0609 13 0.0443 -0.0019 0.1465 0.0099 -0.0116 -0.0655 0.0269 -0.0403 14 -0.0018 0.1220 0.0095 -0.0142 -0.0055 -0.0140 0.0007 -0.0165 15 -0.0466 0.0755 0.0432 -0.0154 0.0104 0.0734 -0.0378 0.0586 16 -0.0050 0.0066 0.2130 -0.2137 0.2279 -0.0564 0.2225 -0.0209 17 -0.0063 0.0666 -0.0581 0.0841 -0.0412 -0.0338 -0.0075 -0.0208 18 -0.0053 0.1568 0.1102 -0.0397 -0.0720 0.0992 -0.1381 0.0544 19 0.0253 -0.0021 0.1883 0.0369 -0.0812 -0.0917 -0.0428 -0.0589 20 -0.0310 0.1696 0.1398 -0.2132 0.1201 -0.0136 0.0752 -0.0132 21 -0.0228 0.0960 0.0053 -0.1604 0.2201 0.1318 0.1512 0.0998 22 0.0344 -0.0061 0.1616 0.1533 -0.2156 -0.1017 -0.1560 -0.0726 23 0.1357 0.1906 -0.0199 0.0471 -0.1128 0.0397 -0.0990 -0.0086 24 -0.0975 0.0527 0.0648 0.0976 -0.1448 0.0266 -0.1767 0.0288 25 -0.0051 0.0303 0.0061 0.0413 0.0475 0.0097 -0.0523 0.0543 26 0.0028 0.0324 -0.0023 -0.0010 -0.0014 0.0669 -0.0050 -0.0908 27 0.0045 -0.0209 0.0064 0.0003 -0.0021 -0.0381 -0.0060 -0.0096 28 0.0068 0.0147 -0.0580 -0.0478 -0.0196 -0.0955 -0.0068 0.0385 29 -0.0018 -0.0348 -0.0072 -0.0028 -0.0190 0.0379 0.0232 0.1052 30 0.0024 -0.0206 0.0078 0.0004 -0.0139 0.0139 0.0185 -0.0910