! 4-fluorotoluene 1 C_F1_1____ -2.767821 0.027934 0.002973 Next 2 Limit 4 -0.104215 -0.000026 0.133069 0.005720 -1.089779 0.040452 0.033291 0.103227 0.035515 -0.025814 -0.113613 0.119593 -0.070181 0.039197 -1.502300 -0.005761 -0.721334 0.128771 -0.000312 0.048621 -0.473188 0.047699 0.011415 0.743035 -0.069955 2 C_F1_2____ -1.391284 -2.236969 0.002973 Next 3 Limit 4 -0.080246 0.003825 0.066866 0.127302 -1.135995 -0.070724 -0.038403 0.026735 -0.012302 -0.026963 0.084486 0.115983 -0.090823 0.115377 1.621772 0.200490 -0.170859 -0.031575 0.045466 0.027990 -0.868299 0.072278 -0.015280 -0.555108 -1.681406 3 C_F1_3____ 1.165224 -2.247833 -0.092827 Next 4 Limit 4 -0.071174 0.005326 -0.019491 0.156093 -1.147839 -0.065609 0.118312 0.069141 -0.002229 0.031322 0.092452 0.172673 0.109328 0.161824 -1.483389 0.063240 -0.690860 0.021688 0.000994 0.539469 0.812979 0.269621 -0.079193 -0.227436 1.474372 4 C_F1_4____ 2.445653 0.027934 0.002973 Next 5 Limit 4 0.145559 -0.001284 0.107486 0.009725 -0.958860 -0.013872 0.063132 0.129095 -0.026420 -0.016654 0.824202 -0.033869 0.000030 -0.100677 1.032805 -0.022912 -0.819886 -0.032159 0.048340 0.692959 -0.071105 0.004945 -0.067868 -0.094448 -0.027699 5 C_F1_5____ 1.219459 2.243230 0.104014 Next 6 Limit 4 -0.074823 -0.007698 -0.004711 -0.168098 -1.155970 0.016449 0.098024 0.039303 -0.004588 -0.018476 0.036091 -0.158089 -0.047887 0.107894 -1.493542 -0.062151 -0.702574 -0.075389 0.046982 0.449227 -0.871912 -0.193878 -0.037995 -0.158275 -1.519754 6 C_F1_6____ -1.398745 2.218705 0.073202 Next 7 Limit 4 -0.080507 -0.001588 0.057548 -0.136062 -1.129039 0.014643 0.053335 0.003147 0.039071 -0.013156 0.036335 -0.082099 0.015379 -0.051631 1.631377 -0.239531 -0.415577 0.079350 0.039787 0.367087 0.843036 0.057076 0.057248 -0.511902 1.785493 7 C_F1_7____ -5.595082 -0.034401 -0.058483 Next 8 Limit 4 -0.103107 -0.000596 0.117177 0.016313 -0.047986 0.002442 0.001217 0.150374 -0.001761 0.253649 -1.081490 -2.067147 0.327667 0.068966 1.377963 -0.527043 -0.370421 -0.258101 0.036093 0.179588 2.237850 -0.343649 -0.112611 -1.242042 0.747438 8 F_F1_1____ 5.014859 0.009696 -0.018232 Next 9 Limit 4 -0.256327 0.001422 -0.167410 0.001659 -0.246588 -0.009113 -0.015245 0.734514 -0.010183 -0.010251 0.376160 -0.007859 0.007026 0.005572 -0.566487 0.011625 0.085697 0.011044 0.037348 -0.397459 0.018939 0.015030 0.141132 -1.409783 0.039129 9 H_F1_1____ -2.395925 -4.018210 0.082558 Next 10 Limit 4 0.093731 -0.001937 0.060595 0.130813 -0.130822 -0.008512 -0.011063 -0.036507 0.066443 -0.009900 0.070847 0.120823 -0.008798 0.012705 0.128622 0.041545 -0.089775 -0.011887 -0.019262 -0.057667 0.039991 -0.001086 0.003572 0.027295 -0.144692 10 H_F1_2____ 2.191190 -4.012061 -0.245664 Next 11 Limit 4 0.111186 0.007107 -0.050951 0.121353 -0.134444 -0.012514 0.020921 -0.025687 -0.073708 0.020791 -0.066512 0.112065 0.016096 0.020461 -0.103319 0.028769 -0.123696 -0.021644 0.038739 -0.031237 -0.052819 -0.003041 -0.010913 0.075047 0.103434 11 H_F1_3____ 2.250331 4.008362 0.204378 Next 12 Limit 4 0.113224 -0.006354 -0.048321 -0.121799 -0.135511 0.005478 0.014455 -0.026059 0.074739 -0.015032 -0.067338 -0.112629 -0.012420 0.013670 -0.103722 -0.030405 -0.129025 0.009380 0.026651 -0.032727 0.055398 -0.001821 -0.004404 0.078238 -0.103003 12 H_F1_4____ -2.399159 4.003768 0.107514 Next 13 Limit 4 0.089229 -0.002522 0.064522 -0.132695 -0.128646 0.000332 0.006602 -0.043942 -0.066198 -0.005831 0.065844 -0.121568 -0.005611 -0.005974 0.137567 -0.042024 -0.101678 -0.003514 0.011027 -0.050626 -0.039968 0.007028 0.006230 0.026442 0.143250 13 H_F1_5____ -6.217620 -1.113740 -1.682040 Next 14 Limit 4 0.074644 0.098628 0.093700 0.063982 0.057374 0.053352 0.129422 0.005812 0.025574 0.039246 -0.100040 -0.097003 -0.021308 -0.135525 0.018524 -0.059232 0.007875 0.011608 -0.098477 0.114567 -0.017274 -0.008841 0.057512 -0.056718 0.003848 14 H_F1_6____ -6.315890 1.876443 -0.191034 Next 15 Limit 4 0.068435 0.009106 0.099550 -0.116062 -0.116157 0.008115 -0.018717 -0.078423 -0.066537 0.020696 0.067241 -0.119710 0.009752 0.025587 0.147526 0.055970 -0.084793 0.010017 -0.031243 -0.045308 -0.048728 -0.001019 -0.015470 -0.168243 -0.030011 15 H_F1_7____ -6.296140 -0.910621 1.653011 Next 0 Limit 4 0.074398 -0.101885 0.097910 0.052644 0.078599 -0.062304 -0.110043 0.021528 0.026450 -0.022209 -0.119088 -0.089227 0.055318 0.123066 -0.001073 -0.058861 -0.035265 0.007625 0.113187 0.092883 -0.026488 0.002210 -0.038444 -0.042120 0.004394