Fip_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 11 10 0 0 0 0 0 0 0 0999 V2000 -0.2859 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -0.5817 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -0.5817 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.0690 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.1725 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -1.2691 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.0690 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -1.2691 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.1725 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.0377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_ipc_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 10 9 0 0 0 0 0 0 0 0999 V2000 0.0125 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.1976 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.1976 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.4638 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -1.0104 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.6758 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.4638 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.6758 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -1.0104 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 1.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 M RAD 1 1 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 2.3293 0.1744 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -0.6933 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -0.1587 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 1.2137 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.0644 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 1.5492 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -1.2731 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -0.2662 1.2711 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 0.1747 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -0.8347 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -0.4740 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 0.8688 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 1.8617 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 1.5213 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -2.1420 0.6450 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.2639 2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.9294 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -0.4886 -1.3004 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.5796 -1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -1.6118 -2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.7535 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -0.8143 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.6231 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 3.1306 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 2.1976 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -1.8730 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -1.2413 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 1.1416 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 2.9028 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 2.2802 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 14 9 1 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_10.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 -2.4580 0.3009 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -0.3856 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 0.3285 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 1.6954 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 2.3640 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 1.6692 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -0.7104 0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -1.3694 0.4994 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 0.1515 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 1.1171 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 2.2880 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 2.4745 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.4945 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 0.3185 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -1.6828 1.3678 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -1.8405 1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -2.2809 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -0.5935 -0.9247 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -1.9194 -1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 0.2667 -1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -1.4459 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7086 -0.1853 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 2.2446 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 3.4269 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 2.1784 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.9617 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 3.0522 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 3.3893 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 1.6432 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -0.4478 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 23 1 0 0 0 0 5 4 1 0 0 0 0 5 24 1 0 0 0 0 6 5 2 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_11.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 2.6897 0.1414 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 0.2967 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3323 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 2.1880 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 2.0168 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 0.9862 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -0.2461 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -1.2161 -0.0598 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 0.1218 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 0.5583 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 1.5952 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 2.1753 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 1.7252 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 0.6895 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 0.3761 -1.1628 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -1.8542 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -2.0009 1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -1.1956 0.2985 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -2.1485 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -1.6434 1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.3769 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.4689 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 2.9930 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 2.6830 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.8406 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 0.0948 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 1.9469 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 2.9825 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 2.1786 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 0.3298 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 17 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 19 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_3.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 1.3276 -1.2383 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -1.4347 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -0.8092 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -0.0161 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 0.1586 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.4521 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -1.2286 -0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 0.3786 -0.0758 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 1.5917 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.9984 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 2.9754 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 3.5360 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 3.1217 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 2.1355 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -1.1214 -1.7834 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 0.6186 -1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 0.1756 1.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -2.0734 0.4719 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -3.3798 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -1.9175 1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -2.0659 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.9480 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 0.4636 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.7667 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.3320 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 1.5732 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.3044 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 4.3032 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 3.5641 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.8032 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 19 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_4.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 2.5333 0.1708 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.0929 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 -1.1676 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.9578 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.6776 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -0.6041 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 0.8816 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -0.2268 0.8325 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -0.3404 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 -1.4911 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 -1.5728 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -0.5201 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 0.6238 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 0.7248 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 0.0618 -1.6229 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -1.5330 0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.5732 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 1.5428 -0.3672 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 2.3786 0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 2.1145 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 0.5294 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -1.3847 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -2.7947 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -2.2916 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.3717 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -2.3010 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -2.4594 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 -0.5908 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 1.4374 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 1.6063 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 20 18 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6650 -0.2108 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.1274 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 1.4062 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 0.3631 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -0.9676 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -1.2675 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.4495 0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -1.2902 -0.5288 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -0.9147 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.1257 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 0.1209 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -0.4130 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -1.2028 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -1.4649 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 1.0529 0.5623 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -2.7065 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -0.6790 -1.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.5852 1.5299 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 0.4735 2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -1.9919 1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 1.9289 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 2.4388 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 0.5893 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6127 -1.7750 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -2.2961 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.2797 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 0.7289 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 -0.2150 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -1.6177 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -2.0796 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 3.3431 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 3.5175 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 3.5653 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 4.6357 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.2617 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 3.0243 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.3626 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 4.4018 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 2.8966 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 2.8603 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.7508 1.6027 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 2.5350 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 3.2442 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 3.0207 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 2.0880 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.3662 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -0.3481 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -1.3650 -0.2761 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2331 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 0.2695 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 1.1186 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 1.4548 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 0.9417 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.0865 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -1.3668 0.1515 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -2.4454 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -1.6736 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.7152 -1.2735 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.0351 -2.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 1.5799 -1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 2.7036 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 3.9721 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 3.5782 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 1.9214 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.6418 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 0.0027 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 1.5162 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 2.1191 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.2043 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -0.3211 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -2.8263 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -2.5625 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -4.1177 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -4.3377 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -4.9558 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -4.1331 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -2.1587 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -2.6853 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 -2.1672 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -1.1230 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 4 3 1 0 0 0 0 4 23 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 33 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_16.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6463 -0.2402 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.0781 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -0.5243 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 0.8397 -1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 1.6613 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 1.1254 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.6903 0.9075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -1.2666 -0.6729 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.7695 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.3984 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -1.0357 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -0.0703 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 0.5402 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 0.1947 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 0.8570 0.7788 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -2.7243 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.5398 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -0.9433 1.4193 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.1539 2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -2.3978 1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -2.1359 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -1.1604 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 1.2641 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 2.7189 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 1.7498 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -2.1494 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.5094 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 0.2049 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.2844 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 0.6568 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 3.1759 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 3.3078 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 3.2384 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 4.2860 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 2.8122 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 2.7192 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 3.4169 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 4.4996 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 3.0386 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 2.9608 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_30.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6463 -0.2402 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 1.1254 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 1.6613 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 0.8397 -1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -0.5243 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.0781 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.6903 0.9075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -1.2666 -0.6729 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.7695 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 0.1947 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 0.5402 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -0.0703 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -1.0357 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.3984 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 0.8570 0.7788 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -2.7243 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.5398 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -0.9433 1.4193 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.1539 2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -2.3978 1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 1.7498 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 2.7189 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 1.2641 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -1.1605 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -2.1359 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 0.6569 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.2844 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 0.2049 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.5095 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -2.1495 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 3.1759 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 3.3078 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 3.2384 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 4.2860 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 2.7192 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 2.8122 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 3.4169 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 4.4996 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 2.9608 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 3.0386 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 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 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_20.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5718 -0.4009 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 0.9053 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 1.0961 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -0.0025 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -1.3010 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -1.5125 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -0.4436 0.9557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.2653 -0.5195 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -0.7891 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.3958 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.0396 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 -0.0986 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.4937 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 0.1527 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.0589 0.5559 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 -2.6906 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -0.6951 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.6589 1.5511 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 0.4238 2.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -2.0589 1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.7490 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 2.1030 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 0.1540 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 -2.1522 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -2.5161 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -2.1277 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -1.4991 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 0.1722 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 1.2205 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 0.6007 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 3.2942 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 3.0049 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 3.5774 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 2.8485 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 3.5909 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 4.5711 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 3.8281 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 3.7152 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 4.9097 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 3.3405 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -1.6856 1.5655 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 1.3877 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 2.2162 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 3.1953 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 3.3595 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 2.5441 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -0.3681 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -1.4524 -0.0532 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.2940 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.2248 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 1.0994 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 1.4344 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.8995 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 0.0287 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -1.3527 0.4397 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -2.3835 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -1.9587 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 0.5484 -1.2384 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -0.3070 -2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.3483 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 0.6273 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 2.0960 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 3.8360 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 4.1242 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 2.6656 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.0465 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 1.5158 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 2.1148 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 1.1595 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -0.3907 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -2.8864 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -3.5059 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -1.9874 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -1.6289 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4682 -2.5168 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.1206 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -3.2962 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -4.0891 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.4629 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -3.7012 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_15.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 1.6742 -1.5278 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -1.0055 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -1.5752 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -2.6494 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.1647 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -2.6036 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 0.6336 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 0.5824 -0.9581 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 0.1907 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -1.0433 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 -1.3179 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -0.3740 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 0.8556 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.1516 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 1.4576 0.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 1.9732 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.4892 -1.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -0.8406 1.4235 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -1.7326 1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.3573 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.1842 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -1.1842 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -3.0907 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -4.0054 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -2.9962 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -1.7669 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -2.2698 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.5960 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 1.5869 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 2.1058 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.9210 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.3908 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 2.6767 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 3.2889 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 1.6309 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 2.9493 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 4.1486 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 4.3878 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 4.0580 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 5.0239 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 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 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 19 18 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_23.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -1.6928 -1.5680 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -2.5609 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -3.3772 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -3.1998 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.2064 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -1.3763 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 0.3558 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 1.4442 0.0424 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 0.2869 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -0.2343 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -1.1073 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -1.4385 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -0.9014 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -0.0320 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.3360 -0.4607 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.3694 -1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 1.9575 1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -0.5490 1.2344 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.3154 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.3496 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -2.6929 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -4.1529 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -3.8415 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -2.0757 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -0.6037 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 0.0342 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -1.5253 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -2.1176 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -1.1585 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 0.3895 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 2.8779 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 3.4138 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 1.9535 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 2.5045 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 1.4525 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 1.1900 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 3.4259 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 2.6596 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 3.8635 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 4.2281 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 36 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_1.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 1.6195 -1.4766 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.9830 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -1.5970 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -2.6851 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -3.1712 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -2.5672 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 0.7055 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 0.5908 -0.9994 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.2573 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -0.9822 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 -1.2117 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 -0.2179 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 1.0169 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 1.2676 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 1.5338 0.2676 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 1.9555 -1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -0.5317 -1.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -0.7340 1.4006 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -1.6198 1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -0.1967 2.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.1526 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -1.2295 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -3.1611 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -4.0238 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.9388 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -1.7445 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 -2.1672 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 -0.4048 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.7871 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.2247 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 3.1116 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 3.8640 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 3.0050 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 3.0978 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 3.8162 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 2.0614 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 2.6041 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 3.2650 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 1.6067 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 2.5658 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 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 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25_ircf_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 -2.3510 -0.8464 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 0.3707 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 0.3512 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 -0.8600 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 -2.0646 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -2.0686 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.3600 0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -1.1774 -0.5104 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.4800 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 0.5782 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 1.1082 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.5857 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -0.4728 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -1.0175 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.9918 0.5216 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -2.5901 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.7144 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -0.8459 1.5626 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 0.2499 2.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -2.2039 2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 1.3068 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.2832 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 -0.8650 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -3.0033 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -2.9960 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 0.9706 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 1.9283 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 1.0046 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.8763 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -1.8406 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 4.0344 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 4.4256 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 4.1791 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 5.1244 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 4.1790 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 3.3719 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 3.7598 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 4.6365 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.5007 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.9393 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 34 33 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > 6-31G(d) (6D, 7F) $$$$ nfsi_ipr_ts_30_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.3510 -0.8464 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 0.3707 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 0.3511 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 -0.8601 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 -2.0646 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -2.0686 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.3599 0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -1.1774 -0.5104 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.4800 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 0.5782 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 1.1082 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.5857 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -0.4728 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -1.0175 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.9918 0.5216 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -2.5901 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.7144 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -0.8459 1.5626 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.2500 2.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -2.2039 2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 1.3068 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 1.2832 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 -0.8651 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -3.0034 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -2.9961 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 0.9707 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 1.9283 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 1.0046 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.8763 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -1.8407 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 4.0345 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 4.4257 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 4.1792 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 5.1245 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 3.3719 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 4.1790 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 3.7598 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 4.6365 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.9393 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.5007 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 33 1 0 0 0 0 37 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_16_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.3791 -0.8208 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -2.0347 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -2.0158 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.8046 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 0.3981 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.4026 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -0.3816 0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -1.2235 -0.5074 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -0.5294 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -1.0550 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -0.5124 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 0.5323 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 1.0431 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.5151 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 0.9656 0.4949 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -2.6306 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -0.7759 -1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -0.8407 1.5661 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 0.2599 2.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -2.2027 2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -2.9677 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -2.9481 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -0.7980 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 1.3352 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 1.3308 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -1.8673 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.9068 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 0.9498 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 1.8526 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.8990 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 4.2220 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 4.7843 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 4.2379 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 5.0503 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 4.3852 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 3.3038 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.8058 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 4.5626 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 3.6561 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 2.8748 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 34 33 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_20_ircf_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 -2.8341 -0.0063 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 1.3873 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 1.9813 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 1.1916 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -0.1991 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.8141 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.6424 0.9097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -1.1453 -0.7722 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -1.1118 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 -2.1653 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -2.1402 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -1.0801 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.0375 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -0.0433 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.7539 0.9294 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -2.5177 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.1188 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.7796 1.4701 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 0.0247 2.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -2.2214 1.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 1.9901 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 3.0608 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 1.6632 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -0.8082 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -1.8921 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -2.9834 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -2.9487 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9626 -1.0682 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 0.7820 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.7569 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 3.5674 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 4.0354 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 3.8949 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 4.1347 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.0652 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 4.7690 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 2.9508 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 2.1349 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 3.6798 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.5521 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 M RAD 1 31 2 M END > 6-31G(d) (6D, 7F) $$$$ nfsi_ipr_ts_15_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.4715 -1.5793 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -1.0725 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -1.7591 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -2.9281 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -3.4214 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -2.7454 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 0.7109 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 0.5371 -1.0826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 0.3828 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.8244 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 -0.9187 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 0.1732 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 1.3726 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 1.4900 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.3875 0.2096 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 1.8482 -1.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -0.6824 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -0.7452 1.4352 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -1.5364 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -0.1739 2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 -0.1724 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -1.3837 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -3.4595 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -4.3337 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -3.1180 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.6643 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -1.8463 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 0.0908 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 2.2183 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 2.4177 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 2.6470 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 2.3951 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 2.3036 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 3.1269 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 1.4177 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 2.1169 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 3.6498 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 3.4495 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 3.6695 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 4.6761 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34_ircf_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 1.4087 -1.8081 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.7382 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -2.6780 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -3.6559 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -3.7070 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -2.7798 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.3524 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 1.5841 -0.1026 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 0.5666 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 0.1499 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -0.6109 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -0.9342 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -0.5022 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.2546 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.1365 0.4460 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.5474 0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 2.0177 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 -0.6409 -1.2589 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.1573 -2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.2648 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -0.9760 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -2.6450 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -4.3840 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -4.4700 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -2.8117 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.4117 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -0.9474 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 -1.5256 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -0.7535 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 0.5939 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.0885 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 3.8676 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 1.7259 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 1.7584 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.0778 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 1.2030 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 3.3079 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 2.9257 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 2.7816 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 4.3714 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > 6-31G(d) (6D, 7F) $$$$ nfsi_ipr_ts_1_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -1.3500 1.5906 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.1353 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 1.8058 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 2.9092 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 3.3524 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 2.6907 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -0.7354 0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -0.6526 -1.0376 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -0.5076 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 0.6712 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 0.7559 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -0.3174 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -1.4883 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -1.5960 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.3968 0.2935 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -1.9847 -1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 0.5425 -1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 0.7722 1.4219 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.5376 1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 0.2694 2.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 0.2858 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 1.4690 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 3.4291 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 4.2147 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 3.0238 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 1.4972 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 1.6616 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 -0.2428 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -2.3197 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -2.5019 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -2.5407 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -2.8319 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -2.8152 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -2.8020 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -3.8072 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0643 -2.0840 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -2.2444 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 -3.1311 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -1.4666 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -1.9162 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 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 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32_ircf_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 -1.5974 -1.7761 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 -2.6588 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -3.3269 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 -3.1078 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -2.2211 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -1.5422 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.3463 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 1.4022 0.4785 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 0.4154 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -0.1466 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -0.8769 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -1.0384 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -0.4677 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 0.2719 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 1.2376 0.1475 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 2.5952 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 1.5083 1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -0.9256 1.3057 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -0.3268 2.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -1.7124 1.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -2.8231 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -4.0187 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -3.6325 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -2.0578 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -0.8552 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.0168 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 -1.3198 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -1.6114 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -0.5956 -3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.7239 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 3.0884 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 3.2559 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 4.1304 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 4.6898 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 4.8749 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 3.6924 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 2.0417 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 2.4472 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 1.6119 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.2216 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > 6-31G(d) (6D, 7F) $$$$ nfsi_ipr_ts_23_ircf_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 -1.5649 -1.7834 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -2.7385 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -3.5741 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -3.4493 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 -2.4896 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -1.6417 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 0.3295 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.4829 0.2349 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 0.4389 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.1254 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -0.6596 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -1.1086 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.7787 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.0007 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 1.1765 -0.3032 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 2.5295 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 1.8131 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -0.7312 1.2776 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 0.0373 2.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -1.4442 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -2.8277 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -4.3230 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -4.1057 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -2.3996 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -0.8958 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 0.4843 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.9173 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -1.7185 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 -1.1274 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 0.2619 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 3.3346 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 4.1336 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 2.1084 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 2.1850 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 1.9135 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 1.2178 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 3.6399 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 2.7613 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 4.4541 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 3.9493 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 31 1 0 0 0 0 33 36 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M RAD 1 31 2 M END > 6-31G(d) (6D, 7F) $$$$ nfsi_ipr_ts_16_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6086 -0.3122 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -1.4341 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.5041 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.4715 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.6394 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.7310 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.4653 1.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -1.3686 -0.3783 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.1960 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.2726 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -2.1338 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -0.9384 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 0.1290 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 0.0091 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 2.2249 -0.4753 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -2.7563 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.7132 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.1775 1.5557 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.2143 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.2600 2.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.2256 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -2.3644 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.5320 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 1.4358 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.5729 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -3.1947 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -2.9610 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -0.8370 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 1.0557 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.8327 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.4399 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 3.5173 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 3.3012 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 4.1872 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 2.4230 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 3.2065 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 4.5756 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 5.5355 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 4.5922 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 4.4735 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6086 -0.3122 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.7310 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.6394 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.4715 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.5041 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -1.4341 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.4653 1.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -1.3686 -0.3783 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.1960 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 0.0091 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 0.1290 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -0.9384 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -2.1338 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.2726 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 2.2249 -0.4753 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -2.7563 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.7133 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.1775 1.5557 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.2143 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.2600 2.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.5729 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 1.4358 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.5320 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -2.3644 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.2256 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.8327 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 1.0557 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -0.8369 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -2.9609 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -3.1947 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.4399 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 3.5173 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 3.3012 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 4.1872 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 2.4229 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 3.2065 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 4.5756 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 5.5355 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 4.5922 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 4.4736 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_30_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6086 -0.3122 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.7310 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.6394 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.4715 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.5041 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -1.4341 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.4653 1.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -1.3686 -0.3783 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.1960 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 0.0091 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 0.1290 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -0.9384 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -2.1338 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.2726 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.2249 -0.4753 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -2.7563 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.7133 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.1775 1.5557 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.2143 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.2600 2.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.5729 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 1.4358 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.5320 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -2.3644 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.2256 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.8327 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 1.0558 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -0.8369 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -2.9610 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -3.1947 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.4399 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 3.5173 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 3.3012 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 4.1872 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 3.2065 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 2.4229 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 4.5756 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 5.5355 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 4.4736 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 4.5922 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_23_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.6898 -1.8583 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -3.1915 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -3.8542 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 -3.1857 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8496 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.1709 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 0.0216 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 1.0709 -0.7177 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 0.3310 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 0.6424 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 0.0660 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.8072 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -1.1100 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -0.5450 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.9847 -0.1925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 2.3774 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 0.9477 -2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.0230 -1.2987 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 -0.2011 -2.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -1.9822 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -3.6998 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -4.8922 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -3.7068 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -1.3338 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.1317 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.3245 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.2984 3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 -1.2550 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -1.7851 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -0.7688 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 3.1164 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 3.1841 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8465 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 3.6756 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 1.9294 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 2.7407 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 4.3328 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 4.2507 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 4.4376 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 5.2411 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 23 1 0 0 0 0 5 4 1 0 0 0 0 5 24 1 0 0 0 0 6 5 2 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.5970 -1.9292 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -1.3389 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -2.1195 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -3.4592 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -4.0295 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -3.2639 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.0263 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 1.2257 -0.4846 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.4289 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 0.5093 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 -0.1090 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0211 -0.7955 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 -0.8682 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -0.2583 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.8249 -0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 2.4007 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.3485 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.9591 -1.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -0.1248 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -1.8222 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.2963 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -1.6803 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -4.0604 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -5.0706 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -3.6946 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 1.0482 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -0.0546 3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8875 -1.2772 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -1.3981 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -0.3037 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 3.0930 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 3.4107 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.8879 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 2.1514 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 3.8308 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 2.5383 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 4.0387 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 5.0446 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.6994 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 4.1008 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_20_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5092 -0.5752 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 0.5892 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 0.5859 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -0.5581 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 -1.7117 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -1.7309 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.6925 1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -1.3548 -0.4469 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.0389 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -2.0950 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 -1.8313 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -0.5365 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 0.5078 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 0.2649 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 2.3599 -0.2176 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -2.7979 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -0.5815 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.5656 1.5674 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.7516 2.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.7815 2.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 1.4614 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 1.4777 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 -0.5497 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -2.5977 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.6169 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -3.0953 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -2.6392 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -0.3385 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 1.5127 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.0664 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 3.6940 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 3.6479 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 4.5770 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 4.2166 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 4.5928 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 5.6035 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 4.0795 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 4.1183 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 5.0686 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 3.3580 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 36 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.8570 -1.6789 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -2.5746 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -2.8796 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -2.3023 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 -1.4154 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -1.0905 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -0.3751 -0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.5215 -1.0327 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 0.3098 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 -0.5629 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -0.7113 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -0.0010 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.8669 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 1.0303 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.7253 0.5159 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.9006 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -0.0761 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.3105 -1.2122 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.5099 -2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -2.5327 -1.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -3.0244 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -3.5709 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -2.5484 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -0.9740 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -0.4054 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -1.1049 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -1.3801 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8422 -0.1225 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 1.4186 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 1.7042 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 2.8229 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 2.3852 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 3.5986 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 2.9445 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 4.4164 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 4.0262 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 3.6238 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 4.4585 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 4.0324 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 2.9949 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 4 3 1 0 0 0 0 4 23 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 17 8 2 0 0 0 0 18 7 1 0 0 0 0 18 1 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 15 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 36 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_1_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.4339 -1.7527 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -1.3211 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -2.1289 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -3.3437 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -3.7607 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -2.9629 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 0.5656 0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 0.5967 -0.8435 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 0.3483 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -0.9157 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -1.0875 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -0.0153 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 1.2400 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 1.4328 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 1.6531 -0.1654 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.9818 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -0.5104 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -0.7780 1.5117 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -1.5803 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -0.1669 2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.3749 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -1.8099 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -3.9691 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -4.7074 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -3.2760 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -1.7361 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 -2.0568 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -0.1592 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3262 2.0681 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 2.4018 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 3.0699 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 3.3912 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 3.3309 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 2.8265 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 4.4059 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 2.9740 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 3.6693 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 4.7625 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 3.3187 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 3.3935 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_15_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -1.0043 1.9560 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.8118 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 2.7907 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 3.8887 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 4.0163 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 3.0445 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.7000 0.8851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -0.9133 -0.7599 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 -0.6772 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 0.5302 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.6956 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -0.3251 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.5238 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -1.7107 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -1.2929 -0.1802 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -2.3271 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 0.1181 -1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.7589 1.6044 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.2812 2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 0.3280 2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 0.9501 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 2.6966 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 4.6490 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 4.8733 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 3.1353 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 1.3105 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 1.6195 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 -0.1853 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -2.3128 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -2.6373 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -2.5280 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.2508 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -3.1564 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -4.0771 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -2.4721 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -3.4030 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -3.3690 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -3.6201 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -2.8320 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -4.3002 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 31 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_nfsi_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 29 30 0 0 0 0 0 0 0 0999 V2000 2.5610 -0.3992 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -0.3635 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.2331 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -0.1405 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -0.1809 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -0.3110 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 1.0983 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 1.6153 0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.2601 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.2756 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -1.3103 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -1.7922 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -1.2425 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -0.2062 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 2.2790 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 2.3913 -1.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -0.5554 -0.0227 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -1.1396 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -1.1214 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.4415 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -0.2064 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -0.0385 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.1138 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -0.3489 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 0.1121 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -1.7356 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -2.5980 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -1.6163 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.2338 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 3 2 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 11 10 1 0 0 0 0 11 26 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 16 8 2 0 0 0 0 17 1 1 0 0 0 0 17 19 2 0 0 0 0 18 17 2 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_nfsi_10.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 29 30 0 0 0 0 0 0 0 0999 V2000 2.6468 -0.1380 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -1.2310 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -2.1616 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -1.9942 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -0.8955 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.0462 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 1.0639 -0.5469 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -0.1380 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.0462 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -0.8955 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 -1.9942 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -2.1616 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -1.2310 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 2.2692 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.1701 -1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 1.0639 0.5469 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 1.1701 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 2.2692 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3497 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -3.0152 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 -2.7239 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -0.7679 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.9051 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 0.9051 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1184 -0.7679 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 -2.7239 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -3.0152 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3497 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 3 2 1 0 0 0 0 3 21 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 16 8 2 0 0 0 0 17 18 2 0 0 0 0 19 17 2 0 0 0 0 22 4 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 0.6592 0.0170 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 1.2431 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 1.2597 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 0.0560 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -1.1679 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -1.1939 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 0.0804 -0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -0.0107 0.8690 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 0.0827 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -1.0762 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -0.9856 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9348 0.2414 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 1.3902 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 1.3202 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 0.0642 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 1.2271 0.5103 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -0.9295 0.8066 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.1098 -1.1940 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.1238 -1.3509 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -1.3065 1.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 1.2354 1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 2.1685 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 2.2079 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -2.1010 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -2.1376 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -2.0210 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 -1.8742 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 0.3038 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 2.3419 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 2.2061 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 2 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_10.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 0.2535 -1.1462 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.7966 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -1.2690 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.1176 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 0.5154 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 0.0106 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -1.7478 0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -1.2814 -0.5209 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 0.4742 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 0.9431 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 2.3195 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 3.2005 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 2.7141 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 1.3405 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 0.4719 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 1.0527 1.0513 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -0.4544 -0.4671 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 1.4337 -1.0235 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3196 1.9174 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -1.5863 -1.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -1.9935 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -2.7073 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -1.7698 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 1.4045 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 0.4944 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.2514 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 2.7025 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 4.2718 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 3.4020 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 0.9509 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_4.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 -0.6576 0.0066 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -1.2048 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -1.1832 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 0.0372 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 1.2438 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.2316 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 0.0734 -0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.0039 0.8658 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 0.0866 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.3227 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 1.3902 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 0.2403 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -0.9852 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -1.0733 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 0.0629 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.2455 1.3107 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 1.0693 -0.6783 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -1.0874 -0.3825 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -1.1343 -1.3488 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 1.2469 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -1.2948 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -2.1473 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -2.1180 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 2.1904 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 2.1579 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.2094 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 2.3406 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 0.3007 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -1.8747 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -2.0169 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_5.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 30 31 0 0 0 0 0 0 0 0999 V2000 -0.2543 -1.1325 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 0.0235 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 0.5427 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -0.0735 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -1.2260 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -1.7683 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.7451 0.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -1.2865 -0.5058 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.4704 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 1.3295 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 2.7043 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 3.1991 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 2.3252 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.9477 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.4681 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 1.8041 0.1386 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 0.2310 -1.3028 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -0.0914 0.8089 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -1.3224 1.9241 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -1.9957 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.6002 -1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.4991 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 1.4347 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -1.7107 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -2.6758 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 0.9335 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 3.3865 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 4.2713 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 2.7147 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 0.2615 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 0.8976 -0.2498 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.3450 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.3569 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -0.2310 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -0.8195 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -0.8188 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -0.3037 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 -1.2571 0.7134 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -1.0342 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -1.5432 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -1.4003 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 -0.7679 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 -0.2732 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 -0.4024 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 -0.1725 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.9091 -0.7132 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -0.0932 1.2132 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -1.2581 -0.6217 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 1.1515 -0.1445 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -2.6247 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.7247 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 0.8020 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 0.8168 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -1.2703 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -1.2625 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -2.0372 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.7855 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 -0.6629 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 0.2125 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -0.0247 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 3.3493 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 2.6146 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.3375 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 3.1526 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 3.9956 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 3.3390 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 3.6627 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 3.8073 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 5.0925 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 3.1582 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 0.8603 -0.2676 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.3859 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.4168 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 -0.2076 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -0.8521 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -0.8706 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -0.3486 0.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -1.2278 -0.7441 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -1.0181 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -0.2209 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 -0.0882 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -0.7425 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -1.5387 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -1.6855 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -0.2203 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.2217 -0.7568 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 0.9302 -0.4790 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -0.3942 1.2425 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 1.1189 0.2740 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -0.6234 -2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -2.6138 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.8733 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 0.9260 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 -1.3269 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.3534 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 0.2795 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 0.5259 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 -0.6344 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -2.0488 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 -2.3073 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 3.8026 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 3.2786 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 4.8763 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 3.7108 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 3.6468 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 3.3009 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 3.0093 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 3.5667 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 4.6908 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 2.9724 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.8898 -0.2680 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.8038 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -0.7986 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -0.2374 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 0.3166 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.2993 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -0.3225 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -1.2670 0.7317 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -1.0322 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -0.2566 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.1037 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 -0.7180 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 -1.4935 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -1.6591 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 -0.1728 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -1.2518 -0.6569 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 0.9155 -0.7320 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.1010 1.1875 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 1.1349 -0.1370 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -2.6391 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.7316 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -1.2264 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.2238 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 0.7548 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 0.7291 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 0.2115 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 0.4933 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7075 -0.5949 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 -1.9726 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 -2.2648 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 3.3651 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 2.6398 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 4.3622 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 3.1781 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 3.9879 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 3.3209 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 3.6345 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 3.8354 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 5.0804 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 3.1027 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2001 0.3963 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -0.2725 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.3917 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 0.1784 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.8680 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 0.9766 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.4645 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -0.3516 0.6707 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.0396 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -2.5332 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -3.8563 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -4.6643 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -4.1564 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -2.8334 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.1068 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 1.2147 -0.4797 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 -0.9500 -0.6422 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.0042 1.3114 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 1.9588 -0.2161 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.0200 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.1374 2.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.7001 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -0.9187 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 1.3140 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 1.5108 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -1.9005 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -4.2569 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -5.6954 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -4.7889 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -2.4262 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 4.7677 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 5.8729 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 4.4748 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 4.4562 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 4.1862 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 4.2041 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 3.4760 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 3.9342 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 5.1788 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 4.1119 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 0.4839 0.5156 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.6191 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.4365 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 0.1833 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 0.1013 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.2607 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.7196 1.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 -0.6648 1.6741 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -1.5196 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -2.6183 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -3.2776 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -2.8349 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -1.7347 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -1.0664 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -0.0424 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 0.2834 -1.7285 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 0.6829 0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.3413 -0.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.5473 0.3214 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -1.5053 2.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -0.1158 2.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 0.8404 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 0.5105 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.0841 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.2136 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -2.9575 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -4.1371 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -3.3518 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -1.3990 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -0.2207 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 2.8117 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 1.7988 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 3.5081 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 3.0234 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 4.2004 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 2.9998 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 4.0785 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 4.4318 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 5.0912 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 2.4647 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 18 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 0.2160 0.3426 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -0.4693 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -0.7008 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -0.0977 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 0.7299 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.9500 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 0.5264 -0.7164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -0.0539 0.5073 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -1.8040 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -2.6126 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -3.9812 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 -4.5196 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 -3.6962 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -2.3274 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -0.3749 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -1.4505 0.9185 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -0.6361 -1.0417 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 0.6649 0.7034 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 2.0776 -0.5902 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 0.2279 1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 0.4378 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.9136 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -1.3340 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 1.2029 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 1.5941 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -2.1821 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -4.6250 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -5.5861 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -4.1198 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -1.6813 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 4.7678 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 4.3939 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 5.8666 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 4.3953 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 4.5431 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 4.3864 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 3.9529 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 4.2584 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 5.5972 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 4.3137 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 -0.5764 0.4605 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 0.3639 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 0.2339 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.1826 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 0.2785 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 0.4324 1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 0.6214 1.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -0.7695 1.6595 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.4717 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -2.4996 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -3.0433 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -2.5585 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -1.5309 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.9773 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 0.0953 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 1.3220 -0.7369 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 -0.6041 -1.6359 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -0.4990 0.4046 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 1.5852 0.5501 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -0.2522 2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -1.7041 2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 0.4110 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 0.1665 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 0.2460 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.5257 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -2.8753 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -3.8473 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -2.9866 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -1.1637 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.1927 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 3.0093 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 3.0067 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 3.7990 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 2.0587 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 2.9973 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 3.2648 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.8370 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.8879 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 2.0997 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.9794 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 36 40 1 0 0 0 0 37 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.1579 0.4373 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 1.0771 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 1.0605 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 0.4016 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 -0.2263 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 -0.1955 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 0.4055 -0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -0.4805 0.6922 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -2.1400 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -2.6800 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -3.9790 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -4.7174 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -4.1639 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -2.8640 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 0.3295 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 0.0966 -1.1590 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.4718 0.5244 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -0.6677 0.8572 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 1.8679 -0.2040 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -0.2275 2.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -0.2119 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 1.5879 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 1.5582 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -0.7258 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.6643 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -2.1007 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -4.4154 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -5.7300 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -4.7426 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 -2.4217 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 3.9603 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 3.2129 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 4.9243 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 3.7110 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 4.7321 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 4.0564 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 5.8314 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 4.4826 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 4.4743 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 3.9319 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 40 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_7.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 40 40 0 0 0 0 0 0 0 0999 V2000 0.5606 0.5576 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 0.3863 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 0.2673 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.3069 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 0.4802 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.6215 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 0.7092 1.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -0.7055 1.6869 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -1.5051 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -2.5523 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -3.1702 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -2.7385 -2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.6906 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.0636 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 0.1182 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -1.1704 -0.3597 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 0.4465 -1.7858 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 0.8670 0.2169 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.5985 0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -1.5650 2.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -0.2044 2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 0.3697 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.1447 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 0.5219 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 0.7789 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -2.8856 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -3.9900 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -3.2242 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -1.3644 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 -0.2617 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 2.8907 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 3.6809 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 1.9468 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 2.8512 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 2.8804 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 3.1871 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 2.9179 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 1.8960 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 3.6184 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 3.9487 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 16 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.6795 -0.9603 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -1.1392 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -0.9159 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -0.5461 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.3900 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -0.5866 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -1.2011 0.9972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 0.1754 1.7882 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.4842 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 2.4726 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 3.4834 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 3.4902 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 2.4907 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 1.4734 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 -0.2818 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 -0.3425 -1.9777 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 -1.1689 -0.0780 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 0.9492 -0.2455 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -1.4902 -0.1329 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.5385 2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -0.3375 2.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -1.4552 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -1.0514 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -0.1107 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -0.4704 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.4591 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 4.2644 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 4.2799 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 2.5034 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 0.6982 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -1.4791 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 -0.5075 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.2498 -3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -1.6344 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -2.7109 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -1.5786 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -2.5398 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -2.8803 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 -3.6641 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -1.0115 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.8971 -0.0853 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -0.3854 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -0.4311 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -0.1539 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 0.1623 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 0.1865 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -0.0794 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.6491 -0.2516 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -1.2637 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -1.0371 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -0.7463 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -0.6813 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -0.9097 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -1.2052 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -0.1300 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 -0.9336 1.0127 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6585 1.1156 0.2942 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 -0.5264 -1.1257 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 0.8240 -0.7660 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -2.5581 0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -1.9305 -1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -0.5757 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -0.6675 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 0.3780 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.4287 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -1.0915 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 -0.5700 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -0.4526 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.8608 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.3898 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 3.5759 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 3.7633 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 3.5728 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 2.5566 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 4.3512 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 4.5851 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 5.0265 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 3.3171 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 4.5088 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 5.5980 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 20 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -1.1526 -0.1147 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 0.9646 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 1.0849 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 0.1250 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -0.9544 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -1.0701 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -0.3162 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -1.1364 0.8475 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -1.2321 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 -0.4199 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.5203 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.4134 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 -2.2175 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -2.1347 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 0.2318 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -0.4098 1.0456 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 1.5155 0.0423 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -0.3131 -1.1125 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 0.9800 -0.5499 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -0.2892 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -2.4567 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 1.7088 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 1.9252 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -1.6918 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -1.8855 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 0.2678 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 0.1003 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 -1.4854 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -2.9114 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -2.7585 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 3.5723 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 3.6004 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 4.5846 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 2.9007 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 2.7373 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 3.1513 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 2.2077 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.0856 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.6045 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 3.4141 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 15 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.5340 -0.5573 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 0.6460 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 0.9503 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 0.0516 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -1.1485 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -1.4508 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -0.9365 -1.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -2.0349 -0.7407 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -1.2216 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.4899 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 -0.8385 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.0650 3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.3226 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -0.3193 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 0.4109 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 1.1436 -0.4892 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 1.1502 1.5410 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.6820 0.6864 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 0.2373 -1.8493 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -2.1263 -1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -3.2011 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 1.3437 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 1.8838 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -1.8411 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -2.3664 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -2.2001 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -1.0405 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 0.5687 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 1.0185 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -0.1369 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 4.2800 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 4.4714 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 5.2184 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 3.5421 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 3.3028 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.8244 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.1139 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.7965 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 2.5974 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 4.1577 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 4 3 1 0 0 0 0 4 15 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 30 14 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.9587 -0.1492 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 0.6207 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 0.6402 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -0.1205 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -0.8907 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.8979 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -0.2284 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.4278 0.6354 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -1.2305 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -1.8347 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 -1.6890 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 -0.9536 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -0.3579 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 -0.4908 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -0.0543 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 1.0105 -0.7356 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 0.0689 1.2194 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 -1.1538 -0.5752 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 1.0140 -0.0070 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -2.7013 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -1.0324 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 1.2042 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.2377 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -1.4728 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -1.4727 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -2.4094 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -2.1530 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6536 -0.8466 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.2084 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -0.0379 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 3.2878 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 2.7729 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 4.0627 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 2.5705 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 4.3465 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 3.8665 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 4.5441 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 3.6162 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 5.2869 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 4.1904 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_7_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.5673 0.4838 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 0.6678 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 0.6991 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 0.5282 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 0.3354 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.3281 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 0.4665 -1.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -1.1260 -1.6123 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.7825 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -2.6354 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -3.1353 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -2.7766 2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -1.9195 2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -1.4116 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 0.5102 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -0.7436 0.7918 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 1.2643 1.5816 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 0.9714 -0.4570 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 1.1984 -0.5923 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -1.9129 -2.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -0.8093 -2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.8065 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 0.8553 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 0.2165 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.2128 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -2.9121 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -3.8060 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -3.1694 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.6493 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -0.7577 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 3.2202 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 3.7670 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 2.1520 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 3.4235 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 3.1961 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 3.6099 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 3.3777 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 2.1305 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 3.7468 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 4.4123 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 28 1 0 0 0 0 13 12 1 0 0 0 0 13 29 1 0 0 0 0 14 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.1870 -0.5363 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.1926 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.3186 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -0.7771 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 -0.1199 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.0105 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.3675 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 0.9624 1.1462 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.3615 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 2.6283 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 3.7337 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 4.5508 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 4.2703 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 3.1654 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 -0.8752 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 -0.7496 -1.3785 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -2.0576 0.3611 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 0.0924 0.6212 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -1.5249 0.7237 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 0.9897 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 0.7704 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -1.6139 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -1.8353 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.2862 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.4697 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 1.9924 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 3.9586 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 5.4124 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 4.9099 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 2.9338 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 -3.2432 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5485 -3.4048 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -2.8414 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -2.4443 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -4.4494 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -4.4935 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -4.2483 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -5.3969 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -3.6459 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 -5.4453 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2020 0.5015 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.0651 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.0233 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 0.6046 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 1.1890 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 1.1309 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 0.3979 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.8984 1.1399 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -2.3218 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -2.5386 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -3.6638 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -4.5504 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -4.3200 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -3.1958 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 0.7109 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 1.8564 -0.7480 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -0.3078 -0.8363 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 0.7117 1.0869 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 1.5807 0.7114 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -0.6366 1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -0.9560 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -0.5286 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -0.4665 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.6779 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 1.5792 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -1.8487 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -3.8498 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -5.4270 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -5.0135 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 -3.0031 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 4.7216 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 4.6892 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 3.8566 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 5.6348 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 3.4120 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 4.6842 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 3.4926 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 2.5776 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 3.1092 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 5.6249 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12_ircr_o.log OpenBabel04281817243D 40 40 0 0 0 0 0 0 0 0999 V2000 -0.3006 -0.5377 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 0.1305 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 -0.2474 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -1.3045 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -1.9828 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.5973 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -0.0741 -0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 0.9709 0.6038 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 2.4637 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 2.8412 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.0235 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 4.7989 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 4.4050 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.2303 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -1.6876 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -1.0568 1.0706 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 -1.3707 -1.0638 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -3.0140 0.2141 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -1.2250 -0.6241 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.4360 1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 1.1364 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 0.9312 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 0.2684 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -2.8084 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -2.1212 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 2.2286 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 4.3361 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 5.7172 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 5.0140 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 2.9203 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -2.6527 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 -2.1671 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -2.1945 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -3.7068 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -3.3208 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 -2.5191 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -3.2344 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -4.3875 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -2.9978 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.6538 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 36 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > 6-31G(d) (6D, 7F) $$$$ a4_ipr_ts_7_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.9454 -0.5117 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -1.6173 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -1.4166 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -0.1340 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.9664 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.7858 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -0.5362 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.9039 0.5941 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -1.4614 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.4881 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -2.1962 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.8944 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 0.1234 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -0.1515 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 0.0711 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.3611 0.9614 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -1.0292 -0.7036 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 1.0923 -1.0750 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 2.6890 0.3764 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -3.1385 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -1.9052 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -2.6111 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -2.2560 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 1.9524 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 1.6156 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -3.4939 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -2.9865 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -0.6702 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 1.1372 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 0.6445 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 4.4341 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 5.4955 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.8464 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 4.2652 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 4.1675 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 4.0526 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 3.8240 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 3.5678 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 5.2117 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 4.6269 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 36 19 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 1.0412 -0.5585 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -0.0161 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 0.1867 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -0.1411 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 -0.6776 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -0.8901 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -0.6911 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.2558 0.9035 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.5245 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 -2.8127 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -3.0176 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -1.9456 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -0.6602 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -0.4371 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 0.0287 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -1.0946 -0.7017 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 1.0308 -1.0858 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 0.2979 0.9607 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 2.7706 -0.6845 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -2.5546 1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.1452 1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 0.2332 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 0.6013 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -0.9266 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -1.3121 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -3.6359 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -4.0151 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 -2.1098 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.1718 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 0.5600 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 5.0510 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 5.0060 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 5.7874 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 5.3948 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 3.6394 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 3.6937 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 2.6195 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 3.9699 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 4.2955 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 3.3350 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 36 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 36 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.5962 -0.6856 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -1.2756 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -1.2388 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -0.6228 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -0.0392 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.0693 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -0.6363 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -1.2538 0.6941 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -0.8288 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 0.5073 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 0.8259 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 -0.1748 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -1.5022 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -1.8394 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -0.6439 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 -1.7641 -0.8464 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4054 -0.6184 0.9991 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 0.4066 -0.9204 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 2.5185 -0.2777 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.4907 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -2.7232 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.7526 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -1.6859 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 0.4360 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 0.3809 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.2777 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 1.8571 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 0.0829 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -2.2790 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -2.8672 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 3.1307 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.4382 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 3.9633 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 2.6067 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 4.5443 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 3.6477 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 4.8412 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 4.0270 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 5.4521 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 4.1512 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.8004 -0.7999 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.8661 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.6724 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -0.3992 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 -0.3147 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.5112 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -0.9912 0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.4264 -0.8009 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.9939 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -1.7759 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -1.4473 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 -0.3568 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 0.4102 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.0967 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 -0.1443 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 1.1742 0.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 -0.7893 -0.8420 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -0.5398 1.3204 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 1.9678 0.2527 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.8955 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -0.6116 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -1.0659 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.7347 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -0.1025 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.4581 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -2.6250 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -2.0444 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -0.1070 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 1.2534 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 0.6806 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 4.1926 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 3.8115 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 5.1391 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 4.3912 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 3.6008 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 3.1925 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 2.8168 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 3.7853 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 4.5186 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 2.9756 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 24 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 36 31 1 0 0 0 0 36 19 1 0 0 0 0 37 35 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.7841 -0.8804 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -0.8764 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.6615 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -0.4392 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -0.4329 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.6459 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -1.1213 -0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -1.2921 0.9240 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -0.9228 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 0.2037 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 0.4673 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -0.3853 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.5119 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 -1.7909 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -0.1513 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 -0.8684 -1.1563 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 1.1546 -0.4765 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 -0.4305 0.9744 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 1.9073 -0.5140 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -2.7252 1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -0.3038 1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -1.0549 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -0.6681 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -0.2616 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 -0.6309 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 0.8543 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 1.3389 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 -0.1740 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -2.1753 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -2.6664 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 4.1044 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 3.7121 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 4.9897 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 4.4132 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 3.4833 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 3.0562 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.6681 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 3.7723 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 4.3418 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 2.7323 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 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 24 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 36 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 36 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 35 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.3265 -0.6446 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.3632 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -1.6780 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -1.2899 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -0.5859 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.2617 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.4123 0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.4399 -0.3410 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -0.5606 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -1.3627 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -2.1275 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -2.0853 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 -1.2758 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -0.5053 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -1.6722 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 -2.8209 -0.8183 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -1.8689 1.0655 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -0.7248 -0.7856 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 2.7223 -0.5798 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.4087 -1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 1.7459 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -1.6480 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -2.2180 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -0.2892 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 0.2828 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 -1.3835 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -2.7535 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 -2.6823 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -1.2418 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 0.1300 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 3.7631 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.8046 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 4.5635 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 3.8849 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 5.0848 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 3.8177 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 5.0375 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 5.2288 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 5.9559 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 3.6534 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2589 -0.6267 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 -1.4535 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.8424 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -1.4268 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -0.6150 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -0.2125 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -0.3427 -0.7957 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 0.6103 0.1209 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -0.4888 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -0.6916 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -1.5340 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -2.1594 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -1.9450 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -1.1059 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -1.8044 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.8559 -0.3858 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 -2.9620 -0.5112 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -1.9516 1.4165 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 2.5775 -0.4217 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.7778 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 0.8390 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -1.7640 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 -2.4693 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -0.3038 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 0.4063 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -0.1978 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -1.7003 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5604 -2.8145 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -2.4285 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -0.9280 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 4.0237 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 4.9639 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 4.0483 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 3.2028 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 4.8949 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 3.8432 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.6768 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 4.9291 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 5.8838 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 3.7889 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 36 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 36 40 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.2414 -0.5626 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -0.1857 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -0.6002 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -1.3834 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -1.7617 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -1.3632 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -0.2636 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.6626 0.1173 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -0.4651 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 -0.6776 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -1.5465 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 -2.1888 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -1.9644 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -1.0988 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -1.8603 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -1.5681 -0.9358 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -1.3138 1.2160 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -3.2054 0.2841 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 2.6039 -0.4271 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.8889 1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 1.8302 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.4154 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -0.3159 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -2.3654 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -1.6422 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -0.1711 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 -1.7206 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 -2.8652 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -2.4614 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.9137 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 4.9566 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 4.8085 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 5.8903 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 5.0602 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 3.8704 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.7929 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 4.7470 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 2.9771 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 3.9532 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 3.6766 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 19 36 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 35 1 0 0 0 0 36 40 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 40 40 0 0 0 0 0 0 0 0999 V2000 0.0642 -1.1184 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -1.6339 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.5835 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.0431 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -0.5673 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -0.6035 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -1.0309 -1.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -1.5169 -0.9581 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -0.3649 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -0.8709 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 0.0247 2.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.4009 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 1.8917 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 1.0106 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -0.8984 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 0.3784 1.0605 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -1.6915 1.7287 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -1.1935 -0.2318 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 2.1574 -0.8220 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -1.2544 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -2.8825 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -2.0698 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -1.9627 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -0.1654 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -0.2303 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -1.9421 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -0.3553 3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 2.0938 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 2.9621 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.3897 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 3.3210 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 2.3929 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 4.1500 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 3.4731 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 4.5066 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 3.2711 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 5.3825 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 4.3815 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 4.6993 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 3.0689 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 11 1 0 0 0 0 12 28 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 19 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_a4_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 29 30 0 0 0 0 0 0 0 0999 V2000 -0.5521 -0.2640 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 0.9759 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 0.9762 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -0.2352 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -1.4633 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -1.4815 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.4284 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 0.9138 -0.1919 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 0.1044 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -0.5635 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -1.1829 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -1.1259 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 -0.4490 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.1729 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -0.1978 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 0.7924 -0.6718 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -1.3552 -0.3202 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 0.0206 1.3557 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 1.4553 -1.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 1.8250 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.9174 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 1.9174 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -2.3926 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -2.4166 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -0.5959 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -1.7058 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 -1.6087 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 -0.4013 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.7049 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 23 1 0 0 0 0 6 5 1 0 0 0 0 6 24 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 28 1 0 0 0 0 14 13 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 8 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 39 40 0 0 0 0 0 0 0 0999 V2000 0.7997 -1.3421 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.1798 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.4864 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 0.0050 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -1.1530 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -1.8392 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -2.1032 -0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.7198 0.6450 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -0.0122 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 1.0231 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 2.3341 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 2.6495 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 1.6034 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.2647 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.7586 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -0.0519 0.1895 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 1.3936 -1.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 1.7114 0.8169 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -1.8345 -1.8284 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.6403 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -1.8948 1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -0.7556 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.8455 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 4.0747 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 0.1856 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.3808 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -1.5356 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.7560 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 3.1368 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 1.8305 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -0.2344 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.4561 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -1.3490 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 1.8302 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 0.3116 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 0.2879 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 4.2393 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 4.3228 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 4.7786 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 33 1 0 0 0 0 22 14 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 32 22 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_10.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 39 40 0 0 0 0 0 0 0 0999 V2000 1.2689 0.0727 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.1244 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -1.1141 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.0770 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.2671 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 1.2714 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.1515 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.1741 0.8884 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.0174 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 1.2871 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 1.4033 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 0.2976 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 -0.9670 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -1.1696 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 0.0745 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -0.9010 -0.7578 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 1.2482 -0.4136 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -0.1256 1.2517 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.9539 -1.4813 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -1.5351 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 0.9526 1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -2.6011 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 2.5596 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 0.4761 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -2.0431 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -2.0362 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 2.1939 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 2.1937 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 2.3952 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -1.8387 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -2.8515 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -2.8017 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -3.2726 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 2.8283 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.4753 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 3.3804 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3479 -0.4867 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4018 1.0259 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 1.0564 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_11.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 39 40 0 0 0 0 0 0 0 0999 V2000 1.2710 -0.0905 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 1.1164 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 1.1173 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.0718 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -1.2710 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -1.2859 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -0.1784 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 0.1378 0.9000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 0.0103 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 1.1770 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 0.9982 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 -0.2563 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 -1.3766 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -1.2843 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.0584 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 1.0597 0.5512 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -1.1158 0.6323 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -0.0937 -1.2800 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 0.9301 -1.4650 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -1.0039 1.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.4894 1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -2.5709 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 2.6003 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8473 -0.4038 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 2.0340 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 2.0477 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -2.1946 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -2.2139 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 1.8806 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 -2.3607 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.5011 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.8474 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -3.3803 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 2.8365 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 3.2861 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.7944 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3363 -1.2326 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4189 0.5105 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 -0.6228 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 9 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 32 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 39 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_3.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 39 40 0 0 0 0 0 0 0 0999 V2000 0.7990 -1.3341 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -0.1733 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 0.5071 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 0.0436 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -1.1166 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.8176 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.1027 -0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -1.7236 0.6359 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.0141 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 1.0168 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 2.3293 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 2.6504 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 1.6086 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 0.2687 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 0.7561 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 2.0707 -0.4478 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 0.6704 1.0895 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 0.2373 -1.0036 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -1.8381 -1.8325 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -2.6417 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -1.9047 1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -0.7466 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 0.8333 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 4.0770 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 0.1841 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 1.4049 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -1.4838 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -2.7312 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 3.1287 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 1.8401 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 -1.3441 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -1.4438 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -0.2211 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 0.2945 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 0.2780 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 1.8163 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 4.2461 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2758 4.3239 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 4.7788 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 23 36 1 0 0 0 0 23 34 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_6.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 49 49 0 0 0 0 0 0 0 0999 V2000 1.3663 -0.2579 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -0.9398 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -0.9745 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.3074 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.3950 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4203 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.2825 -0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -1.0555 0.9109 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -0.7868 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 0.1194 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 0.2360 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -0.4881 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -1.3495 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -1.5247 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -0.2863 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -0.2069 1.1883 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -1.3901 -0.6374 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 0.7785 -0.7460 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 1.2338 -0.2312 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -2.4709 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -0.4048 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -2.4833 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 0.9870 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 -0.3566 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4438 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 -1.5121 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.9163 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 0.9633 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 0.9270 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -1.9067 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -2.0470 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -3.4008 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -2.7551 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 1.5754 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 1.6728 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 0.3946 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8485 -0.3856 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 -1.1855 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1777 0.5757 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 3.4926 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 3.5293 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 3.9802 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 5.0701 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.7975 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 3.5132 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 3.4006 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 2.9918 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 2.7825 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 4.4002 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 37 24 1 0 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_9.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 49 49 0 0 0 0 0 0 0 0999 V2000 1.3979 -0.3096 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 -1.1344 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -1.1416 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -0.3078 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.5350 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.5366 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -0.3722 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -0.8755 1.0099 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -0.7620 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -1.6781 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 -1.6053 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -0.6825 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 0.1980 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 0.1928 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -0.2623 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 0.7645 -0.8125 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -0.0895 1.1823 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 -1.3922 -0.5579 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 1.1503 -0.5806 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -2.2814 1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.0324 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 1.2118 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.7344 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 -0.6528 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.7692 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -1.7896 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 1.1852 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 1.1883 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 -2.2977 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 0.9254 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 0.7371 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 1.8250 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 1.8691 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -3.1763 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -2.3261 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -3.5353 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 -0.6565 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2065 0.2329 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2270 -1.5385 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 3.3414 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 3.0551 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 3.4915 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 4.4559 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 2.7071 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 3.4868 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 4.0131 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 3.9511 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 3.5931 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 5.0892 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 10 1 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 49 49 0 0 0 0 0 0 0 0999 V2000 -1.3960 -0.3061 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 0.5402 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 0.5355 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 -0.3104 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.1442 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -1.1340 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -0.3664 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.8587 1.0226 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -0.7611 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 0.1907 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 0.1847 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -0.7028 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -1.6249 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -1.6874 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6769 -0.2688 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -1.4026 -0.5607 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -0.0913 1.1736 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 0.7530 -0.8254 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 1.1554 -0.5810 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.0636 2.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -2.2604 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -2.7456 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 1.2166 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -0.6734 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 1.1942 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 1.1856 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -1.7946 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -1.7689 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 0.9089 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -2.3257 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -3.5344 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -2.3343 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -3.2037 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 0.7476 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 1.8667 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 1.8366 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 -1.6420 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 -0.4662 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.0932 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 3.3465 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 3.0605 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 4.0164 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 5.0930 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 3.5963 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 3.9527 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 3.4973 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 3.4932 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 2.7127 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 4.4615 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 14 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 40 46 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_4.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 49 49 0 0 0 0 0 0 0 0999 V2000 -0.7803 0.4020 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -0.5648 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -1.4494 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -1.3495 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -0.3677 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 0.5062 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 1.2644 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 1.1740 0.8313 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.3611 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -0.3371 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -1.5168 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -2.6910 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.6774 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -1.5409 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -2.2592 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -1.6911 -0.7679 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -3.4249 -0.8325 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -2.5691 1.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 2.7138 -0.1751 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 2.3138 0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 1.0536 2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -1.6858 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.8654 -1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -3.9425 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -0.6206 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -2.2048 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -0.2900 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 1.2675 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -1.5109 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 -3.5873 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -1.0705 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.3947 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -2.7309 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 1.6248 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 0.5522 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 1.3452 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -3.8011 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -4.2386 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -4.7839 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 4.8405 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 4.8170 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 5.5644 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 6.6507 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 5.4370 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 5.2327 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 4.5605 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 4.2453 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 3.7885 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 5.4651 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 34 1 0 0 0 0 23 10 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 40 1 0 0 0 0 46 48 1 0 0 0 0 47 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15.log OpenBabel04281817243D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) scrf=(smd,solve 49 49 0 0 0 0 0 0 0 0999 V2000 -0.8624 0.8888 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 0.3283 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.1177 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -0.0209 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 0.5368 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.0075 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 1.3924 1.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.2661 1.9075 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -0.9408 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -2.1657 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -3.0633 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -2.8006 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -1.5855 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -0.6362 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -0.5384 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.0346 -1.7679 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -1.8880 -0.6899 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 -0.2357 0.2842 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 2.1354 0.0767 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 1.0933 2.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -0.3875 3.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 0.6148 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -2.6153 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -3.8059 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 0.2639 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -0.5429 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 0.6222 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 1.4635 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -4.0030 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -1.3609 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.5244 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 0.5935 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 0.6727 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.8779 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -3.5384 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -2.8171 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -3.3125 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -4.4365 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -4.4698 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 3.5031 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 3.4492 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.6917 -2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 3.2356 -3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 1.7428 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 2.4857 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 4.6884 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 4.4834 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 5.0255 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 5.5379 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 41 1 0 0 0 0 40 46 1 0 0 0 0 42 45 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_6_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 1.4835 -0.1135 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 -1.0446 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -1.0670 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -0.1476 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 0.7940 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 0.8080 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.1734 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -1.1663 0.8240 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -0.9755 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 -0.1477 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -0.0961 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 -0.8013 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.5716 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -1.6842 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 -0.1315 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 0.3135 1.1367 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -1.3592 -0.2543 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 0.6796 -1.0018 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.1420 -0.1936 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -2.5186 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.5728 2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -2.5406 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.7048 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6432 -0.7430 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 -1.7386 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -1.7913 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 1.5080 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 1.5325 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 0.5289 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -2.1055 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -2.0206 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -3.4646 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -2.8081 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.3773 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 1.3124 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 0.1024 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8010 -0.7591 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1709 -1.6117 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1152 0.1560 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 4.1903 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 4.8188 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 4.4914 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 5.2055 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 4.9361 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 3.5871 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 3.3337 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 2.4255 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 3.0284 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 3.8547 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 37 24 1 0 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 -1.5580 -0.1410 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 0.9405 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.9833 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -0.0567 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -1.1352 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -1.1745 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -0.2694 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.0410 0.9061 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -0.9999 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -0.1082 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -0.1787 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -1.0622 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.8977 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.8965 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 0.0209 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -1.2010 -0.0807 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 0.6335 1.0797 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3527 0.7237 -1.0857 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.0546 -0.5021 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -0.2090 2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.4042 0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -2.8399 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.9261 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -1.1207 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 1.7398 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 1.8206 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -1.9373 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -1.9960 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 0.4919 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -2.5761 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -3.6563 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -2.3300 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -3.2747 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.4687 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 1.5277 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 1.5958 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.0608 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -1.0812 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.2956 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 3.4698 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 2.6832 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.2694 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 5.1903 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 3.7015 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 4.6044 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 3.9466 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 4.3240 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 3.1545 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.7842 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 0.7617 -1.0027 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -0.5527 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -0.3478 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -0.5698 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -1.0189 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -1.2507 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -1.2505 0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 0.1104 1.7616 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 1.4619 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.4732 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 3.4892 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 3.5404 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 2.5322 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 1.4776 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.3793 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -1.4481 -1.2373 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 0.6950 -1.3612 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -0.2044 0.5125 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -1.5409 -0.2018 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -0.4579 2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 0.4399 2.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 0.4818 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 2.5769 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 4.6606 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 -0.3805 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.0040 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -1.2031 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -1.6219 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 4.2702 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 2.5603 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -0.5531 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 0.5616 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 0.6887 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.6718 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 3.4067 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 2.7716 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 4.5064 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 5.6235 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 4.7495 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -3.9845 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -4.0311 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -4.1261 -2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -5.1799 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -3.7630 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -3.5776 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -4.1640 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -3.6042 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -3.8376 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -5.2219 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 14 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 49 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_4_ircr_o.log OpenBabel04281817243D 49 49 0 0 0 0 0 0 0 0999 V2000 -0.5664 0.8007 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -0.0401 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -0.3654 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 0.1715 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 1.0285 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 1.3380 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 1.0733 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 0.0555 1.3071 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -1.4994 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 -1.5820 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -2.8045 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -3.9193 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -3.7942 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.6042 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 -0.1260 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 0.7328 -1.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 -1.3700 -0.7960 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -0.0317 0.8613 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 2.3804 0.6917 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.6710 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.0317 2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -2.6163 2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.4539 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -5.2121 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -0.4277 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -1.0212 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 1.4460 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 1.9982 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -2.8834 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -4.6532 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -2.4531 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -1.8430 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -3.5886 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -0.2574 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -0.7279 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 0.4826 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -5.3379 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -6.0744 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -5.2296 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 5.7896 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 6.8622 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 4.8750 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 4.5755 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 5.3396 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 3.9415 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 5.2733 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 4.3405 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 5.9995 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 5.0372 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 10 1 0 0 0 0 23 34 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > 6-31G(d) (6D, 7F) $$$$ f4_ipr_ts_4_ircf_o.log OpenBabel04281817243D 49 49 0 0 0 0 0 0 0 0999 V2000 -0.5488 -1.1374 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -2.4765 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -2.7513 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -1.7055 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -0.3826 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -0.0921 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -1.0073 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.5203 0.3054 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 0.0759 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -0.4012 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -0.7263 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -0.5873 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -0.1025 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 0.2381 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -1.9890 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -1.8497 -1.1612 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -3.2470 0.4917 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 -1.1466 0.8817 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 2.7628 0.6725 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 1.4294 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 0.9646 1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 0.7515 2.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -0.5801 -2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 -0.9712 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.2664 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -3.7695 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 0.4222 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.9320 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 -1.0960 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 0.0182 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 1.7654 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 0.1246 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 0.7644 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 0.3770 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 -1.0457 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -1.2179 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 -0.6273 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -0.5524 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -2.0627 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 3.8460 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 4.5968 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 3.3314 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 4.1488 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 2.9250 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 2.5469 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.3841 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 3.6272 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 4.6810 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 5.2640 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 36 1 0 0 0 0 23 10 1 0 0 0 0 24 39 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 31 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 40 41 1 0 0 0 0 40 19 1 0 0 0 0 42 44 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 40 1 0 0 0 0 46 48 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > 6-31G(d) (6D, 7F) $$$$ f4_ipr_ts_6_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 1.4157 -0.4856 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 0.2247 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 0.3465 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -0.2357 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -0.9366 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -1.0649 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.5360 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -1.3685 0.8658 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -0.9940 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -0.2316 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 -0.0292 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -0.5358 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.2777 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -1.5292 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 -0.0698 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 -1.1650 0.2542 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.1612 -1.4665 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 0.9734 0.5459 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.4156 0.7250 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -2.8172 0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -0.7759 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -2.3533 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 0.4019 2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2961 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 0.6606 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 0.8833 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -1.3825 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -1.6062 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 0.5531 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -1.6790 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -1.8525 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -3.3241 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -2.5263 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 1.1196 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 0.9310 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -0.3360 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4757 0.2150 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0348 -1.2432 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0917 0.3155 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 3.5319 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 3.6791 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 4.7322 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 5.6303 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 4.9101 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 4.5741 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 3.1652 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 2.9930 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 2.2573 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 3.9760 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 40 19 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 -1.1123 -0.7924 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -1.0990 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 -1.0374 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -0.6671 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 -0.3579 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -0.4218 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -0.8234 -0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.2290 0.9909 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -0.7484 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 0.4117 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.6845 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -0.1222 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -1.2365 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -1.5765 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 -0.5472 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -0.6840 -1.4899 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 -1.4783 0.5358 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 0.6619 0.2117 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 2.3203 -0.0519 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -0.4089 2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -2.6932 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -2.7926 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.4101 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 0.1926 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.3794 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -1.2770 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -0.0768 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.1929 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 1.5710 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 -1.8642 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -3.6215 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.5806 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -3.1245 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 0.9721 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 2.2456 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 1.8080 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -0.5440 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7470 0.1622 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 1.1821 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 3.5601 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 3.4145 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 3.8231 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 4.7466 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 3.0006 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 3.9298 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 4.6201 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 4.7567 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 4.3388 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 5.5787 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 3 2 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 22 14 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 39 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 40 46 1 0 0 0 0 40 19 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_9_ircr_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 1.2786 -0.7095 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -0.2356 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -0.0946 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -0.4250 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.8917 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -1.0323 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -0.8120 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -1.3634 0.9518 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -0.9020 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -1.6076 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -1.2714 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -0.2819 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 0.3917 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 0.1163 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 -0.2258 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 1.0060 0.1859 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 -1.1191 0.5235 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 -0.3436 -1.5068 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 2.2050 0.1381 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -2.8345 1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -0.6293 2.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 0.9586 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -2.6931 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 0.0372 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.0058 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 0.2628 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -1.1458 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.3872 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -1.8020 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 1.1711 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.3572 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.5086 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 1.6822 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -2.9709 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -2.3666 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -3.5884 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5227 0.2076 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 0.9280 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2531 -0.7963 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 3.4709 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 3.2533 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 4.1179 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 5.0643 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 3.4634 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 4.3254 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 4.2622 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 4.4470 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 3.7191 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 5.2291 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 36 1 0 0 0 0 23 10 1 0 0 0 0 24 39 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 40 19 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15_ircf_o.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) freq scrf=(smd,solvent=n,n-dimet 49 49 0 0 0 0 0 0 0 0999 V2000 0.3022 -1.4428 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.2695 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.3114 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -1.4971 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.6629 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 -2.6401 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -1.5774 -1.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -0.2656 -1.8755 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -0.0552 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.1918 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.0301 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 0.1997 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 1.3007 1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.2185 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 -1.5122 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -0.3216 0.8358 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.7680 2.2555 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 -2.4535 0.4428 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 2.7666 0.3899 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 0.9392 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -0.7714 -2.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.5106 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -2.5800 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 0.3482 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 0.6620 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 0.5851 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -3.5739 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -3.5263 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -1.8986 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.2708 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 2.5304 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 2.6911 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 3.3444 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -3.0863 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -3.1864 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 -2.5649 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 1.0003 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 0.8007 3.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.6205 4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 3.7687 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 4.7166 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 3.7507 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 4.5537 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 3.9053 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 2.7955 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 3.4798 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 2.5242 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 3.4401 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 4.2711 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 5 27 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 13 30 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 10 1 0 0 0 0 24 39 1 0 0 0 0 24 37 1 0 0 0 0 25 2 1 0 0 0 0 28 6 1 0 0 0 0 32 22 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 40 41 1 0 0 0 0 40 19 1 0 0 0 0 40 42 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_f4_1.log OpenBabel04281817243D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight scrf=(smd,solvent=n,n- 38 39 0 0 0 0 0 0 0 0999 V2000 1.1907 -0.1627 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -1.0814 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -1.1099 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -0.2277 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.6849 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 0.7278 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.2466 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.8058 0.6787 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 0.2199 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 1.0543 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 0.5320 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 -0.7517 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -1.5462 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 -1.0936 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -0.2105 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -0.0391 0.9758 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -1.3517 -0.7605 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.8052 -1.0234 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.5477 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 2.1799 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 -2.0423 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 2.4639 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -1.2750 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -1.7541 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.8123 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.3581 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 1.4324 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 1.1619 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -2.5534 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -3.0171 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -2.1896 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -1.6722 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 2.8400 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 3.1464 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 2.5092 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6054 -2.2187 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2696 -1.4788 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 -0.5589 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 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 26 1 0 0 0 0 6 27 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 19 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 30 1 0 0 0 0 21 32 1 0 0 0 0 22 10 1 0 0 0 0 22 34 1 0 0 0 0 23 12 1 0 0 0 0 23 37 1 0 0 0 0 24 2 1 0 0 0 0 25 3 1 0 0 0 0 28 11 1 0 0 0 0 31 21 1 0 0 0 0 33 22 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 38 23 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$