1. hcl 0 1 cl 0.0 0.0 0.0 h 0.0 0.0 1.272 2. lih 0 1 li 0.0 0.0 0.0 h 0.0 0.0 1.605 3. nacl (2.5 Ang.) 0 1 na 0.0 0.0 0.0 cl 0.0 0.0 2.5 4. ch2(3b1) 0 3 C 0.0000 0.0000 0.1070 H 0.0000 0.9835 -0.3210 H 0.0000 -0.9835 -0.3210 5. ch (1.15 Ang.) 0 2 c 0.0 0.0 0.0 h 0.0 0.0 1.15 6. ch2(1a1) 0 1 C 0.0000 0.0000 0.1731 H 0.0000 0.8581 -0.5194 H 0.0000 -0.8581 -0.5194 7. nh 0 3 N 0.0000 0.0000 0.1287 H 0.0000 0.0000 -0.9009 8. ch4 0 1 C 0.0000 0.0000 0.0000 H 0.6281 0.6281 0.6281 H -0.6281 -0.6281 0.6281 H -0.6281 0.6281 -0.6281 H 0.6281 -0.6281 -0.6281 9. hcl (hcl+ch3->trans.->ch4+cl) 0 1 Cl 0.00000 0.00000 0.00000 H 0.00000 0.00000 1.27445 10. ch3 (hcl+ch3->trans.->ch4+cl) 0 2 C 0.00000 0.00000 0.00000 H 0.00000 0.00000 1.07732 H 0.93298 0.00000 -0.53866 H -0.93298 0.00000 -0.53866 11. ch4 (hcl+ch3->trans.->ch4+cl) 0 1 C 0.00000 0.00000 0.00000 H 0.00000 0.00000 1.08744 H 1.02525 0.00000 -0.36248 H -0.51263 0.88789 -0.36248 H -0.51263 -0.88789 -0.36248 12. c2h2 0 1 C 0.0000000 0.0000000 0.5982339 H 0.0000000 0.0000000 1.6605535 C 0.0000000 0.0000000 -0.5982339 H 0.0000000 0.0000000 -1.6605535 13. c2h2+ 1 2 C 0.6216820 0.0072769 -0.0000015 C -0.6216818 -0.0072770 0.0000015 H -1.7007227 -0.0207012 0.0000029 H 1.7007223 0.0207013 -0.0000029 14. hf (h+hf->trans.) 0 1 F 0.00000 0.00000 0.00000 H 0.00000 0.00000 0.91538 15. trans. (h+hf->trans.) 0 2 H 0.00000 0.00000 1.13722 F 0.00000 0.00000 0.00000 H 0.00000 0.00000 -1.13722 16. trans. (hcl+ch3->trans.->ch4+cl) 0 2 C 0.24412 0.59992 1.70242 H -0.67560 0.27848 2.17294 H 0.35191 1.66379 1.53767 H 1.14069 0.06579 1.98782 H 0.05716 0.13997 0.39711 Cl -0.13758 -0.33809 -0.95942 17. n2o (h+n2o->trans.->oh+n2) 0 1 N 0.000000 0.000000 -1.195674 N 0.000000 0.000000 -0.075111 O 0.000000 0.000000 1.111937 18. trans. (h+n2o->trans.->oh+n2) 0 2 H -0.303286 -1.930712 0.000000 O -0.861006 -0.621526 0.000000 N 0.000000 0.257027 0.000000 N 1.027333 0.729104 0.000000 19. oh (h+n2o->trans.->oh+n2) 0 2 O 0.000000 0.000000 0.107655 H 0.000000 0.000000 -0.861243 20. n2 (h+n2o->trans.->oh+n2) 0 1 N 0.000000 0.000000 0.548555 N 0.000000 0.000000 -0.548555 21. nh3 (nh2+h->nh3) 0 1 H -0.3979443 0.3584000 2.2814000 N -1.3947017 0.3584000 2.2814000 H -1.8930770 -0.5048202 2.2814000 H -1.8930770 1.2216202 2.2814000 22. nh2 (nh2+h->nh3) 0 2 N -1.3036060 0.3584000 2.2814000 H -1.9452470 -0.4446734 2.2814000 H -1.9452470 1.1614734 2.2814000 23. nhch3 (nhch3+h->nh2ch3) 0 2 N -1.6681884 -0.5849099 2.2814000 H -2.0629529 0.3593646 2.2814000 C -0.2310344 -0.4787289 2.2814000 H 0.1854362 0.5326975 2.2814000 H 0.1621697 -1.0205617 3.1512747 H 0.1621697 -1.0205617 1.4115253 24. nh2ch3 (nhch3+h->nh2ch3) 0 1 N -1.6513016 -0.5119846 2.2814000 H -2.1795224 -1.3601046 2.2814000 H -2.1559141 0.3485535 2.2814000 C -0.2139811 -0.5304521 2.2814000 H 0.1567323 0.4948022 2.2814000 H 0.2125935 -1.0201572 3.1660286 H 0.2125935 -1.0201572 1.3967714 25. [fe(nch)6]2+ high spin 2 5 Fe -0.0000000 0.0000005 -0.0000008 N 0.0000002 2.2062681 -0.0000002 N -2.2009845 0.0000002 -0.0000003 N -0.0000004 -0.0000004 -2.2009794 N -0.0000004 -0.0000004 2.2009781 N 2.2009844 0.0000010 -0.0000003 N 0.0000007 -2.2062673 -0.0000003 C 0.0000012 -3.3493502 0.0000003 H 0.0000016 -4.4237178 0.0000007 C -3.3446088 0.0000009 0.0000007 H -4.4184325 0.0000014 0.0000013 C -0.0000010 -0.0000013 -3.3446039 H -0.0000013 -0.0000020 -4.4184276 C 3.3446087 0.0000005 0.0000006 H 4.4184324 0.0000002 0.0000013 C -0.0000010 -0.0000013 3.3446025 H -0.0000014 -0.0000020 4.4184262 C 0.0000007 3.3493510 0.0000003 H 0.0000011 4.4237186 0.0000007 25. [fe(nch)6]2+ low spin 2 1 Fe -0.0000000 0.0000000 0.0000003 N 0.0000000 1.9756648 0.0000002 N -1.9756648 -0.0000000 0.0000002 N -0.0000001 0.0000001 -1.9756664 N -0.0000000 0.0000001 1.9756669 N 1.9756648 -0.0000001 0.0000002 N 0.0000000 -1.9756648 0.0000002 C 0.0000004 -3.1177203 -0.0000002 H 0.0000007 -4.1914191 -0.0000004 C -3.1177203 -0.0000005 -0.0000002 H -4.1914191 -0.0000008 -0.0000005 C -0.0000004 0.0000004 -3.1177221 H -0.0000007 0.0000007 -4.1914211 C 3.1177203 -0.0000005 -0.0000002 H 4.1914191 -0.0000008 -0.0000005 C -0.0000005 0.0000004 3.1177226 H -0.0000008 0.0000007 4.1914216 C 0.0000004 3.1177203 -0.0000002 H 0.0000007 4.1914191 -0.0000004