NOTE structure obtained from chloro_scfopt 6-31G* CLR2 -6.0137222566 0.0000000000 0.0000000000 Rank 4 -0.0363592131 0.0000000000 0.1490362716 0.0000000000 -0.8090227804 0.0000000000 0.0000000000 1.2899377446 0.0000000000 0.0000000000 0.2063822460 0.0000000000 0.0000000000 0.0000000000 -0.3519008836 0.0000000000 0.0151741449 0.0000000000 0.0000000000 0.0838940580 0.0000000000 0.0000000000 0.0000000000 -0.2819507022 0.0000000000 CLR4 2.7546894783 -5.1034015637 0.0000000000 Rank 4 -0.0388102078 0.0000000000 -0.0613150312 0.1414844140 -0.8161395020 0.0000000000 0.0000000000 -0.6956173241 -1.0671960587 0.0000000000 -0.1607571099 0.1185518390 0.0000000000 0.0000000000 -0.3425316194 0.1428469615 0.2636947012 0.0000000000 0.0000000000 -0.0510331117 -0.3405429412 0.0000000000 0.0000000000 -0.0930462810 0.0669959819 CLR5 5.7610866789 0.0000000000 0.0000000000 Rank 4 -0.0448608573 0.0000000000 -0.1553479874 0.0000000000 -0.8404429514 0.0000000000 0.0000000000 1.2600335050 0.0000000000 0.0000000000 -0.1743075534 0.0000000000 0.0000000000 0.0000000000 0.3403043269 0.0000000000 0.4885740211 0.0000000000 0.0000000000 0.5569960600 0.0000000000 0.0000000000 0.0000000000 0.5006832849 0.0000000000 CLR6 2.7546894783 5.1034015637 0.0000000000 Rank 4 -0.0388102078 0.0000000000 -0.0613150312 -0.1414844140 -0.8161395020 0.0000000000 0.0000000000 -0.6956173241 1.0671960587 0.0000000000 -0.1607571099 -0.1185518390 0.0000000000 0.0000000000 -0.3425316194 -0.1428469615 0.2636947012 0.0000000000 0.0000000000 -0.0510331117 0.3405429412 0.0000000000 0.0000000000 -0.0930462811 -0.0669959819 NIT1 -3.8882397229 6.4926336242 0.0000000000 Rank 4 -0.6211167860 0.0000000000 -0.3113369252 0.5415420733 0.7918737115 0.0000000000 0.0000000000 0.6905340062 1.1877419941 0.0000000000 0.4547285305 -0.7918612939 0.0000000000 0.0000000000 1.1758258253 -0.0077169414 -0.7035475885 0.0000000000 0.0000000000 -0.5292117978 -0.9066879370 0.0000000000 0.0000000000 0.6826728251 -1.2077268663 NIT3 -3.8882397229 -6.4926336242 0.0000000000 Rank 4 -0.6211167860 0.0000000000 -0.3113369252 -0.5415420733 0.7918737115 0.0000000000 0.0000000000 0.6905340062 -1.1877419941 0.0000000000 0.4547285305 0.7918612939 0.0000000000 0.0000000000 1.1758258253 0.0077169414 -0.7035475885 0.0000000000 0.0000000000 -0.5292117978 0.9066879370 0.0000000000 0.0000000000 0.6826728251 1.2077268663 CAR1 -1.4571129077 2.2763847128 0.0000000000 Rank 4 -0.1705044095 0.0000000000 -0.0792576369 0.1781660953 0.5560337066 0.0000000000 0.0000000000 0.2267003828 0.3022287876 0.0000000000 -0.2629151555 0.3681734955 0.0000000000 0.0000000000 -4.1750901720 -0.0110159800 -1.8586587323 0.0000000000 0.0000000000 -0.9710817592 -1.3661196040 0.0000000000 0.0000000000 -0.4936390435 1.1763133109 CAR2 -2.7672958404 0.0000000000 0.0000000000 Rank 4 0.1196038401 0.0000000000 -0.3174176070 0.0000000000 -0.0982740100 0.0000000000 0.0000000000 0.7131403158 0.0000000000 0.0000000000 0.6768219446 0.0000000000 0.0000000000 0.0000000000 1.0651265919 0.0000000000 0.6029147236 0.0000000000 0.0000000000 -2.0560101515 0.0000000000 0.0000000000 0.0000000000 6.8197977816 0.0000000000 CAR3 -1.4571129077 -2.2763847128 0.0000000000 Rank 4 -0.1705044095 0.0000000000 -0.0792576369 -0.1781660953 0.5560337066 0.0000000000 0.0000000000 0.2267003828 -0.3022287876 0.0000000000 -0.2629151555 -0.3681734956 0.0000000000 0.0000000000 -4.1750901719 0.0110159799 -1.8586587322 0.0000000000 0.0000000000 -0.9710817591 1.3661196040 0.0000000000 0.0000000000 -0.4936390435 -1.1763133109 CAR4 1.1793326360 -2.2662992452 0.0000000000 Rank 4 0.2081263209 0.0000000000 -0.0354386935 -0.0187286176 -0.5603593533 0.0000000000 0.0000000000 -0.6271571635 -1.4229101746 0.0000000000 0.5216200820 -0.5973138676 0.0000000000 0.0000000000 3.8550121410 0.7487307294 2.8869077179 0.0000000000 0.0000000000 2.2090021036 5.6507069087 0.0000000000 0.0000000000 -7.8423231735 12.0976043229 CAR5 2.5102288553 0.0000000000 0.0000000000 Rank 4 0.0296143089 0.0000000000 0.4290523209 0.0000000000 -0.0701168263 0.0000000000 0.0000000000 0.5562497912 0.0000000000 0.0000000000 -0.8666537709 0.0000000000 0.0000000000 0.0000000000 -1.7980739562 0.0000000000 0.2835938856 0.0000000000 0.0000000000 -2.0859389781 0.0000000000 0.0000000000 0.0000000000 8.9624019955 0.0000000000 CAR6 1.1793326360 2.2662992452 0.0000000000 Rank 4 0.2081263209 0.0000000000 -0.0354386935 0.0187286176 -0.5603593533 0.0000000000 0.0000000000 -0.6271571635 1.4229101746 0.0000000000 0.5216200820 0.5973138676 0.0000000000 0.0000000000 3.8550121410 -0.7487307294 2.8869077180 0.0000000000 0.0000000000 2.2090021037 -5.6507069087 0.0000000000 0.0000000000 -7.8423231736 -12.0976043230 CAR7 -2.8174831832 4.6356452486 0.0000000000 Rank 4 0.5883060430 0.0000000000 -0.0085652291 0.0156489029 0.2503020253 0.0000000000 0.0000000000 0.2620445841 0.4639979134 0.0000000000 0.2588651961 -0.4659956973 0.0000000000 0.0000000000 1.0058172203 0.0327378197 -0.4080015510 0.0000000000 0.0000000000 -0.6090342191 -1.0587752790 0.0000000000 0.0000000000 1.0868541618 -1.7807139837 CAR8 -2.8174831832 -4.6356452486 0.0000000000 Rank 4 0.5883060430 0.0000000000 -0.0085652291 -0.0156489029 0.2503020253 0.0000000000 0.0000000000 0.2620445841 -0.4639979134 0.0000000000 0.2588651961 0.4659956973 0.0000000000 0.0000000000 1.0058172203 -0.0327378197 -0.4080015510 0.0000000000 0.0000000000 -0.6090342191 1.0587752789 0.0000000000 0.0000000000 1.0868541618 1.7807139837