C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\TEMPO_OH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # scrf=(smd,dovacuum,externaliteration,solv 30 30 0 0 0 0 0 0 0 0999 V2000 -0.0001 2.2569 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.1631 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 1.4267 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 1.4267 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 3.1923 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 1.9237 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.4623 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 1.9239 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.4620 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.6652 -0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.0272 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.0513 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -0.0514 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -0.7626 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 -0.2519 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -1.8028 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -0.7577 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -0.1841 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -1.2186 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.0759 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.4710 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.7624 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -1.8028 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -0.2519 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -0.7572 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -0.1838 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 0.4706 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.0767 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.2185 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.5059 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 7 3 1 0 0 0 0 9 4 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 13 1 0 0 0 0 17 14 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 12 1 0 0 0 0 25 22 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 11 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\TEMPO_NH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # scrf=(smd,dovacuum,externaliteration,solv 30 30 0 0 0 0 0 0 0 0999 V2000 -0.0001 2.1942 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.1519 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 1.4459 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 1.4459 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.1978 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 1.9552 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.5242 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.9552 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 1.5243 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7780 -0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.0383 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 -0.0326 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.0326 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6690 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -0.7509 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.3191 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.8172 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -0.6505 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.2648 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -1.3012 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -0.1272 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 0.4123 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -0.7513 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -1.8178 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.3206 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.6502 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.2650 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 0.4124 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.1282 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -1.3013 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 7 3 1 0 0 0 0 9 4 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 13 1 0 0 0 0 18 15 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 23 12 1 0 0 0 0 26 23 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M RAD 1 11 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\TEMPO.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # uOPBE/6-31G(d) opt scf=tight freq=noraman 29 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1880 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1263 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.4035 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 1.4035 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1654 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 1.9139 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.4430 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 1.9139 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.4430 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7470 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0126 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -0.0686 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.0686 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.8150 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -1.8615 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -0.7935 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -0.3354 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.1955 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -1.2446 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 0.4076 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 0.1333 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -0.1956 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 0.4076 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -1.2446 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 0.1333 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 -0.8150 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -0.3354 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 -0.7935 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -1.8615 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 7 3 1 0 0 0 0 9 4 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 14 13 1 0 0 0 0 16 14 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 12 1 0 0 0 0 28 26 1 0 0 0 0 M RAD 1 11 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\nPrOH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 #p opt freq=noraman opbe/6-31g(d) 12 11 0 0 0 0 0 0 0 0999 V2000 1.4007 -0.6335 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -0.6968 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 0.5323 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.4439 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 0.5083 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.6301 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 1.5993 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 0.6623 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.5049 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -0.3891 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -1.4778 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -0.5274 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 3 1 0 0 0 0 8 6 1 0 0 0 0 9 12 1 0 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\NMI.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # OPBE/6-31G(d) opt scf=tight freq=noraman 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4969 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -1.0817 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 1.1149 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 1.1634 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -2.0916 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 0.0145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 2.1256 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -0.7639 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 0.0240 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 0.5325 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 0.5303 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -1.0094 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 1 2 0 0 0 0 3 7 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 6 3 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 10 9 1 0 0 0 0 12 9 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\MeCN.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # geom=check guess=read opt freq opbe/6-31g 6 5 0 0 0 0 0 0 0 0999 V2000 -1.4460 0.0000 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -0.0001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 1.0081 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -0.3233 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -0.6849 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 6 3 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\iPrOH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 #p opt freq=noraman ropbe/6-31g(d) 12 11 0 0 0 0 0 0 0 0999 V2000 -1.3169 -0.5778 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 0.0369 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -0.6446 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.0458 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 0.0806 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.7567 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -0.2860 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -1.7788 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.8164 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -1.5871 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 1.3697 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.7700 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 4 1 0 0 0 0 9 6 1 0 0 0 0 11 12 1 0 0 0 0 11 4 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\H2O.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 #p uOPBE/6-31g(d) opt freq=noraman 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7561 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7561 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\bpyCu_OnPr_AZADO-ts.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt(TS,calcfc,noeigentest) freq=noraman u 57 62 0 0 1 0 0 0 0 0999 V2000 1.4239 2.5219 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 3.6618 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 3.6017 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 2.4127 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.3040 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 1.3756 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 4.4690 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 2.5118 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 4.5685 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 2.3589 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -1.8121 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -1.5749 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -2.5384 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -0.2981 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -2.1794 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.5476 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -0.0105 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 0.4539 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.9523 -0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -2.8860 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.3547 0.0483 Cu 0 0 1 0 0 0 0 0 0 0 0 0 0.1840 -2.1239 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 0.5901 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -2.4249 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -1.3508 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -0.0415 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.5391 0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6065 -0.2064 -1.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2651 -0.3478 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 0.5875 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 1.9410 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -1.0892 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -0.6647 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.1937 -1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -0.4494 -0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0201 -1.3455 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 0.1042 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 2.3899 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 2.5800 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 1.8266 -1.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6038 -2.1058 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.1861 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 1.8099 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 1.0960 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 -1.0845 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 2.8311 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -2.8734 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -2.9172 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -3.9205 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -2.0709 3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -2.5095 4.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -2.0718 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -1.0254 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -3.0698 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 0.9500 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 1.4088 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 0.8782 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 16 13 1 0 0 0 0 17 5 1 0 0 0 0 19 17 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 0 0 0 0 21 23 1 6 0 0 0 21 22 1 0 0 0 0 21 6 1 0 0 0 0 22 24 1 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 28 33 1 6 0 0 0 28 32 1 0 0 0 0 28 26 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 31 27 1 0 0 0 0 31 38 1 0 0 0 0 32 41 1 0 0 0 0 32 35 1 0 0 0 0 34 28 1 0 0 0 0 34 40 1 0 0 0 0 35 45 1 1 0 0 0 35 29 1 0 0 0 0 39 31 1 0 0 0 0 40 46 1 6 0 0 0 40 55 1 0 0 0 0 40 31 1 0 0 0 0 42 32 1 0 0 0 0 43 34 1 0 0 0 0 44 34 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 52 50 1 0 0 0 0 54 24 1 0 0 0 0 55 35 1 0 0 0 0 55 56 1 0 0 0 0 57 55 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\bpyCu_OnPr_AZADO.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # uOPBE/gen pseudo=card scf=(maxcycles=5000 57 62 0 0 1 0 0 0 0 0999 V2000 1.2559 2.6195 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 3.8004 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 3.7777 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 2.5833 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.4339 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.4688 0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 4.6771 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 2.5763 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 4.7094 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 2.5538 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -1.6495 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 -1.4328 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -2.4357 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -0.1419 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -2.1030 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 -3.4560 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 0.1158 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 0.6430 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 -0.8647 -0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.8310 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -0.3089 -0.0893 Cu 0 0 1 0 0 0 0 0 0 0 0 0 0.3472 -2.0801 -0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 0.6132 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -2.5601 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -1.6666 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 0.0525 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 0.3449 1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7234 0.1113 -1.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1093 -0.6353 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.2473 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 1.7873 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -0.8678 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -0.1484 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 1.5539 -1.6102 C 0 0 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0 0 0 50 51 1 0 0 0 0 52 50 1 0 0 0 0 54 24 1 0 0 0 0 55 40 1 0 0 0 0 55 35 1 0 0 0 0 55 56 1 0 0 0 0 57 55 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\bpyCu_NMI2.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(calcall,maxcycles=1000) freq=noraman 45 49 0 0 0 0 0 0 0 0999 V2000 0.0708 -0.3053 -0.0137 Cu 0 0 2 0 0 0 0 0 0 0 0 0 -0.3265 2.4992 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 1.3419 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 3.7218 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 2.3940 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 2.5116 3.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 0.3698 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 3.7293 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 4.6635 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 3.4358 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 2.4658 4.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 4.6718 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 1.0362 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 3.2542 -2.6577 C 0 0 0 0 0 0 0 0 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-3.0598 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -3.3132 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -3.5236 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -4.1895 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -2.4645 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -1.0337 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -0.8290 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 -1.8961 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -0.1602 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -1.8448 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -1.0801 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 6 0 0 0 1 44 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 15 1 0 0 0 0 10 5 2 0 0 0 0 13 21 1 0 0 0 0 14 10 1 0 0 0 0 16 14 1 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 3 1 0 0 0 0 21 5 1 0 0 0 0 21 1 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 22 1 0 0 0 0 24 36 1 0 0 0 0 26 24 1 0 0 0 0 27 23 1 0 0 0 0 28 26 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 29 1 0 0 0 0 33 30 2 0 0 0 0 33 35 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 37 36 1 0 0 0 0 40 31 1 0 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 43 40 1 0 0 0 0 44 22 1 0 0 0 0 45 30 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\bpyCu_MeCN2.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(calcall,maxcycles=1000) freq=noraman 33 35 0 0 0 0 0 0 0 0999 V2000 0.9318 0.0007 -0.0005 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.7429 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.6635 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -1.5161 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 0.7413 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -3.4967 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -3.0780 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -2.9045 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -1.0505 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.5133 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -4.5772 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.5134 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 2.6631 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 2.9018 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 1.0467 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 3.4952 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 3.0786 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 3.5099 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 4.5759 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -1.3262 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 1.3257 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -0.1146 -1.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -0.1794 -2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.1172 1.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 0.1816 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 -0.2592 -3.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -1.1809 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -0.2618 -4.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.6020 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.2609 3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 1.1157 3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 0.3869 4.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.6583 3.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 10 15 1 0 0 0 0 13 21 1 0 0 0 0 14 10 1 0 0 0 0 16 13 2 0 0 0 0 16 14 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 3 1 0 0 0 0 21 5 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 22 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 23 1 0 0 0 0 28 26 1 0 0 0 0 29 26 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 31 30 1 0 0 0 0 M RAD 4 22 2 23 3 24 2 25 3 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\BnOH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 #p opt freq=noraman opbe/6-31g(d) 16 16 0 0 0 0 0 0 0 0999 V2000 -2.6963 -0.5008 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -0.3190 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 0.5803 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 1.5095 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 0.8000 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 0.2581 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.0662 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 1.2958 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -1.3445 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.8775 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.0188 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 2.3333 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -0.3048 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -2.3815 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 1.8395 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -0.5235 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 6 8 1 0 0 0 0 7 6 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 11 2 0 0 0 0 9 13 2 0 0 0 0 10 7 1 0 0 0 0 11 15 1 0 0 0 0 13 11 1 0 0 0 0 13 16 1 0 0 0 0 14 9 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\Benzaldehyde.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt freq=noraman scf=tight uopbe/6-31g(d) 14 14 0 0 0 0 0 0 0 0999 V2000 -1.9976 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.3952 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.2923 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.0639 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 2.3140 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -0.2482 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 1.9046 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -0.4289 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 5 1 0 0 0 0 8 5 1 0 0 0 0 9 13 1 0 0 0 0 9 6 2 0 0 0 0 11 9 1 0 0 0 0 12 7 1 0 0 0 0 14 11 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\AZADO.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # uOPBE/gen pseudo=card scf=(maxcycles=5000 25 27 0 0 1 0 0 0 0 0999 V2000 -2.6283 -0.1067 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -0.4342 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -0.2450 -1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 -0.2262 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5633 -1.2288 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.4402 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.2051 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -1.2093 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -0.4087 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 1.2243 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.9811 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1853 -2.2627 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.0883 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 1.3794 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.8885 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.4477 -0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1861 -2.2431 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.0533 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 1.9077 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 1.4130 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -1.6814 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.4838 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 0.4661 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 0.6470 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 0.6339 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 6 0 0 0 3 2 1 0 0 0 0 4 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 3 1 0 0 0 0 5 11 1 0 0 0 0 7 3 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 1 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 16 22 1 6 0 0 0 16 23 1 0 0 0 0 16 10 1 0 0 0 0 23 11 1 0 0 0 0 23 24 1 0 0 0 0 25 23 1 0 0 0 0 M RAD 1 1 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\Acetone.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt freq=noraman scf=tight uopbe/6-31g(d) 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0000 0.1853 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -0.6160 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -1.3442 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 0.0578 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -1.1948 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -0.6159 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -1.1959 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.3432 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 0.0579 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 1 1 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 7 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\Acetaldehyde.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt freq=noraman scf=tight uopbe/6-31g(d) 10 9 0 0 0 0 0 0 0 0999 V2000 1.7838 -0.2040 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.8444 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.8441 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 0.5372 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 1.2026 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 1.2024 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -0.3594 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -1.4624 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 0.0504 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 7 5 1 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\ABNOH_OH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(maxcycles=1000) freq=noraman uOPBE/g 25 26 0 0 1 0 0 0 0 0999 V2000 1.8883 0.0017 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.0015 -1.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.2014 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1085 1.2023 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4298 -1.2630 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -2.0556 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -1.2697 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.2639 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 2.0582 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 1.2672 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -0.0003 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -1.4043 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -2.1539 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -2.1551 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -1.4291 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -0.0023 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 1.4078 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 2.1534 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 1.4272 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 2.1511 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.0001 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.0016 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -0.0030 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -0.0034 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 0.0030 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 6 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 6 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 10 20 1 0 0 0 0 10 16 1 0 0 0 0 11 22 1 0 0 0 0 12 5 1 0 0 0 0 15 7 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 8 1 0 0 0 0 19 10 1 0 0 0 0 21 11 1 0 0 0 0 25 1 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\ABNO_OH.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # geom=check scrf=(smd,dovacuum,externalite 25 26 0 0 1 0 0 0 0 0999 V2000 -1.7831 0.0003 -1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.0002 -1.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.2367 -0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0757 -1.2366 -0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4511 1.2641 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 2.0691 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 1.2655 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.2641 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -2.0687 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -1.2657 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -0.0001 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 1.4101 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 2.1564 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 2.1617 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 1.3798 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -0.0003 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -1.4099 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -2.1566 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -1.3796 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.1622 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -0.0002 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.0003 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -0.0005 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -0.0003 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.0003 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 6 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 6 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 11 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 11 1 0 0 0 0 10 20 1 0 0 0 0 10 16 1 0 0 0 0 11 22 1 0 0 0 0 12 5 1 0 0 0 0 15 7 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 8 1 0 0 0 0 19 10 1 0 0 0 0 21 11 1 0 0 0 0 25 2 1 0 0 0 0 M RAD 1 1 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\ABNO.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt geom=check guess=read freq=noraman uo 24 25 0 0 1 0 0 0 0 0999 V2000 -2.3259 -0.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 0.0709 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4019 0.0709 -1.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3979 1.3824 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 0.0702 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.2478 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.3824 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 0.0702 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.2478 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 2.1964 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.3835 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -1.2579 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -2.0493 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 2.1964 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.3835 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -2.0493 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -1.2579 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 2.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 6 1 1 0 0 0 4 9 1 6 0 0 0 4 2 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 15 1 0 0 0 0 7 14 1 0 0 0 0 8 4 1 0 0 0 0 8 11 1 0 0 0 0 10 4 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 5 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 10 1 0 0 0 0 20 10 1 0 0 0 0 M RAD 1 1 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\12.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(maxcycles=1000) freq=noraman uOPBE/g 46 50 0 0 1 0 0 0 0 0999 V2000 -1.9507 2.6537 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 3.4986 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 2.9168 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 1.5261 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 0.7481 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 1.3182 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 3.5363 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 3.0546 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 4.5799 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 1.0676 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -3.4929 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -2.8935 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -3.4995 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -1.5017 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -2.6814 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -4.5827 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -0.7374 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -1.0176 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -1.3353 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -3.1119 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -0.1591 -0.2402 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 0.5421 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -1.1456 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -0.2429 -0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 0.3947 -1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8484 -0.5639 0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6383 -0.6631 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 0.6017 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 1.7248 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -1.6419 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -1.0035 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 0.7455 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -1.2770 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -1.4621 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -0.2101 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 2.1595 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 2.4012 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 1.6264 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -2.5675 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -1.8779 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.2976 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 0.5001 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -2.1835 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 -0.5965 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 1.2616 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 2.6354 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 5 4 2 0 0 0 0 6 21 1 0 0 0 0 6 5 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 12 11 1 0 0 0 0 13 16 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 17 14 2 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 22 24 1 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 25 24 1 0 0 0 0 26 31 1 1 0 0 0 26 32 1 0 0 0 0 27 25 1 0 0 0 0 27 33 1 0 0 0 0 29 38 1 0 0 0 0 30 26 1 0 0 0 0 30 40 1 0 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 33 44 1 0 0 0 0 33 30 1 0 0 0 0 34 27 1 0 0 0 0 35 27 1 0 0 0 0 36 29 1 0 0 0 0 37 29 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 38 32 1 0 0 0 0 39 30 1 0 0 0 0 43 33 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\11-TS-OnPr.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(calcfc,ts,noeigentest) freq=noraman 56 60 0 0 1 0 0 0 0 0999 V2000 1.3535 2.5156 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 3.6274 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 3.5079 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 2.2899 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 1.2123 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.3417 0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 4.3517 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 2.5523 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 4.5584 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 2.1902 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -2.0638 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -1.7765 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -2.6942 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -0.4807 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.2720 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -3.7161 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -0.1283 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 0.2351 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.0267 -0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -2.9406 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -0.3423 0.0626 Cu 0 0 1 0 0 0 0 0 0 0 0 0 -0.0721 -2.0845 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.6692 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -2.3423 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -1.2420 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 0.0754 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 0.6710 0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7014 -0.0287 -1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4652 -0.2378 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 0.6866 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 2.1256 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -0.9440 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.5040 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.4065 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -0.5772 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0 0 0 0 0 0 -1.8531 -2.9770 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 16 13 1 0 0 0 0 17 5 1 0 0 0 0 19 17 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 0 0 0 0 21 23 1 6 0 0 0 21 22 1 0 0 0 0 21 6 1 0 0 0 0 22 24 1 0 0 0 0 24 49 1 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 28 33 1 6 0 0 0 28 26 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 31 39 1 0 0 0 0 31 27 1 0 0 0 0 31 38 1 0 0 0 0 32 28 1 0 0 0 0 32 41 1 0 0 0 0 32 35 1 0 0 0 0 34 28 1 0 0 0 0 34 40 1 0 0 0 0 35 45 1 0 0 0 0 35 29 1 0 0 0 0 40 31 1 0 0 0 0 42 32 1 0 0 0 0 43 34 1 0 0 0 0 44 34 1 0 0 0 0 46 35 1 0 0 0 0 47 40 1 0 0 0 0 48 40 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 54 52 1 0 0 0 0 56 24 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\11-TS-OiPr.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(calcfc,ts,noeigentest) freq=noraman 56 60 0 0 1 0 0 0 0 0999 V2000 1.5018 2.5576 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 3.6555 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 3.4757 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 2.2137 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 1.1529 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 1.3413 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 4.3066 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 2.6410 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 4.6222 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 2.0666 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -2.3167 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -1.9799 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -2.8707 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.6472 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -2.3848 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -3.9201 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -0.2313 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OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # opt=(maxcycles=1000) freq=noraman uOPBE/g 61 63 0 0 0 0 0 0 0 0999 V2000 -1.4196 -1.8269 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.1253 -2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -1.2486 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -0.1331 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 0.0886 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -0.7514 -1.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 -1.4254 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -2.4729 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -3.0174 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 0.5763 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 3.4607 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 2.9390 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 3.2929 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 1.8887 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 2.5706 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 4.1015 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 1.2323 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 1.5698 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 1.5751 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 2.8001 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -0.1841 0.0914 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.6089 1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 0.4222 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.3917 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -0.9164 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 1.5629 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 0.4654 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.7798 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -0.9701 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 2.5205 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 1.5798 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 0.1484 -0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 0.0626 -1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -1.1796 2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -0.7173 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.9070 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 1.5447 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -1.1054 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -2.3184 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -3.1925 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -2.5292 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -2.2093 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -1.3336 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -1.3083 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -2.3320 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -0.6236 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 1.8918 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 1.4017 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 2.9734 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 1.6405 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 2.5701 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.5566 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 2.3721 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 2.6138 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -2.7035 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -3.1437 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -2.9793 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -3.2856 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 -2.8869 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -4.3787 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -3.0568 4.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 7 3 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 15 20 1 0 0 0 0 17 14 2 0 0 0 0 17 19 1 0 0 0 0 18 14 1 0 0 0 0 19 15 2 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 24 23 1 0 0 0 0 25 28 1 0 0 0 0 25 24 1 0 0 0 0 25 38 1 0 0 0 0 26 30 1 0 0 0 0 26 24 1 0 0 0 0 26 37 1 0 0 0 0 27 24 1 0 0 0 0 29 25 1 0 0 0 0 31 26 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 32 1 0 0 0 0 33 21 1 0 0 0 0 34 36 1 0 0 0 0 35 34 1 0 0 0 0 37 47 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 38 1 0 0 0 0 42 39 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 51 37 1 0 0 0 0 53 51 1 0 0 0 0 55 34 1 0 0 0 0 55 56 1 0 0 0 0 55 58 1 0 0 0 0 57 55 1 0 0 0 0 58 61 1 0 0 0 0 59 58 1 0 0 0 0 60 58 1 0 0 0 0 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\5.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # scrf=(smd,dovacuum,externaliteration,solv 39 42 0 0 0 0 0 0 0 0999 V2000 -0.3392 0.5022 -0.2069 Cu 0 0 1 0 0 0 0 0 0 0 0 0 2.3396 -0.1343 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 1.1047 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -0.1285 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.8061 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 1.1467 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 1.5825 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.5180 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.6149 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.5765 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 1.6606 4.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 0.5299 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -1.2204 -2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -2.1731 -2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -1.7221 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -1.9922 -2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.0546 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -2.7730 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -2.4386 -3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 0.4885 1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -0.6398 -1.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -0.5893 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.8168 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -0.2696 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -2.2299 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -2.3245 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 0.6393 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -1.2337 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -3.1240 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -1.2235 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 -1.2593 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 -0.3039 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 -2.0844 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 2.2197 -0.9779 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 3.2714 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 4.5733 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 5.0572 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 4.4722 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 5.2161 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 6 0 0 0 1 22 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 8 6 1 0 0 0 0 8 12 1 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 10 15 1 0 0 0 0 13 21 1 0 0 0 0 14 10 1 0 0 0 0 16 13 2 0 0 0 0 16 14 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 3 1 0 0 0 0 21 5 1 0 0 0 0 21 1 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 22 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 30 28 1 0 0 0 0 30 31 1 0 0 0 0 32 30 1 0 0 0 0 33 30 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 36 39 1 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 M RAD 2 34 2 35 3 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\4-TS-NMI-OnPr.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # uopbe/gen opt(ts,calcfc,noeigentest) pseu 73 76 0 0 0 0 0 0 0 0999 V2000 -1.7392 0.2956 -0.1029 Cu 0 0 2 0 0 0 0 0 0 0 0 0 -3.8322 -1.6069 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -2.3296 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -2.7823 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -0.5447 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -3.5023 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -2.1101 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -3.7288 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -2.9605 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 -0.5529 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -4.2188 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -4.6385 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 1.4816 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3647 0.4829 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 -1.3658 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 1.5257 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 2.2716 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4159 0.4799 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 2.3529 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -1.4016 -0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 0.4874 0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 2.2024 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 3.1351 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 2.7642 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 4.2657 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 2.9362 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 2.2941 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 4.0137 -0.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 5.2052 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 4.9249 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 5.8510 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 4.4523 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 5.1618 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -0.4685 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.5194 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.8897 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 0.4511 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -1.6657 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -2.6024 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -1.7518 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.5030 3.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.4781 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -2.3448 3.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -0.5787 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 1.0122 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 0.1199 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 0.1686 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -1.1554 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 0.1236 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 1.0695 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 -0.6922 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 -1.2459 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -2.0189 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -0.8746 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.3432 1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 -1.2697 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 0.1256 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.2976 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -0.2423 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 -1.3238 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 0.3731 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -0.3848 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -0.4107 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 0.6581 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.7653 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 1.5157 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 1.9177 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.4635 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 2.2213 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -2.7356 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -3.0746 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -3.3778 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -2.8605 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 6 0 0 0 1 34 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 2 2 0 0 0 0 5 10 2 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 10 14 1 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 17 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 19 1 0 0 0 0 20 2 1 0 0 0 0 20 1 1 0 0 0 0 21 13 1 0 0 0 0 22 24 1 0 0 0 0 23 22 1 0 0 0 0 24 27 1 0 0 0 0 25 23 2 0 0 0 0 25 28 1 0 0 0 0 26 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 28 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 30 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 55 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 38 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 42 41 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 51 1 0 0 0 0 47 50 1 0 0 0 0 47 57 1 0 0 0 0 48 53 1 0 0 0 0 48 46 1 0 0 0 0 48 56 1 0 0 0 0 49 46 1 0 0 0 0 52 48 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 56 54 1 0 0 0 0 57 66 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 62 63 1 0 0 0 0 62 56 1 0 0 0 0 64 62 1 0 0 0 0 65 62 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 67 66 1 0 0 0 0 70 56 1 0 0 0 0 70 73 1 0 0 0 0 70 72 1 0 0 0 0 71 70 1 0 0 0 0 M RAD 1 35 2 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\4-TS-NMI-OiPr.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # gen guess=read geom=check uopbe pseudo=ca 73 76 0 0 0 0 0 0 0 0999 V2000 -1.4824 0.3259 0.0439 Cu 0 0 2 0 0 0 0 0 0 0 0 0 -3.1026 -1.9237 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -1.5137 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -3.0414 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -1.4599 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -2.6002 -3.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -0.8732 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -3.3841 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -3.6482 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 -2.0218 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -2.8234 -4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -4.2500 -3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 0.0797 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 -1.5031 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -2.8494 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -0.4261 2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 0.9208 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -1.9310 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 0.0160 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -1.1792 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0 0 7 12 1 0 0 0 0 8 24 1 0 0 0 0 8 13 2 0 0 0 0 9 6 2 0 0 0 0 9 11 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 13 17 1 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 20 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 13 1 0 0 0 0 19 22 1 0 0 0 0 23 4 1 0 0 0 0 23 5 1 0 0 0 0 24 16 1 0 0 0 0 26 1 1 0 0 0 0 28 31 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 28 1 0 0 0 0 30 34 1 0 0 0 0 32 29 1 0 0 0 0 33 29 1 0 0 0 0 35 30 1 0 0 0 0 36 37 1 0 0 0 0 37 30 1 0 0 0 0 37 43 1 0 0 0 0 38 29 1 0 0 0 0 38 36 1 0 0 0 0 38 47 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 39 1 0 0 0 0 42 39 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 44 43 1 0 0 0 0 47 48 1 0 0 0 0 49 47 1 0 0 0 0 50 47 1 0 0 0 0 51 54 1 0 0 0 0 51 37 1 0 0 0 0 51 52 1 0 0 0 0 53 51 1 0 0 0 0 55 57 2 0 0 0 0 56 58 2 0 0 0 0 56 55 1 0 0 0 0 57 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 56 1 0 0 0 0 60 64 1 0 0 0 0 62 65 1 0 0 0 0 62 60 2 0 0 0 0 63 58 1 0 0 0 0 67 66 1 0 0 0 0 68 69 1 0 0 0 0 68 67 1 0 0 0 0 68 71 1 0 0 0 0 70 68 1 0 0 0 0 M RAD 3 3 2 66 2 67 3 M END $$$$ C:\Users\Scott McCann\Desktop\Log files for Cu-TEMPO Paper\3-OnPr.log OpenBabel07071417133D Gaussian share/apps/gaussian/g09/g09 # gen opt freq=noraman pseudo=cards uopbe 38 40 0 0 0 0 0 0 0 0999 V2000 -0.4544 0.2059 -0.0199 Cu 0 0 2 0 0 0 0 0 0 0 0 0 2.1557 -1.0534 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -2.5326 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -2.0134 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.2992 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -3.5359 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.6830 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -3.2645 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.8024 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 0.7826 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -4.5029 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -4.0204 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 2.2974 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 2.0615 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 0.1721 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 2.8375 -1.4072 C 0 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