nh2f.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0662 0.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 0.8909 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 0.8909 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -0.7373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ nh3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9386 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.4693 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -0.4693 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ rnh2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8045 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8045 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 M RAD 1 1 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 2.5189 0.2308 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -0.2411 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -1.3114 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -1.8915 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -1.4057 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -0.3343 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 0.9008 -0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.4931 0.5480 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.4059 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -1.2455 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -1.1730 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -0.2750 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 0.5563 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.4976 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 0.3717 -1.7740 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -1.7347 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -0.0672 1.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 1.5996 -0.1705 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.2593 1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 2.3212 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 0.2224 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.6915 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 -2.7268 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -1.8590 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 0.0672 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 -1.9398 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 -1.8189 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3312 -0.2235 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 1.2495 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 1.1297 1.6855 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 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 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) > B3LYP $$$$ nfsi_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -2.3912 0.3096 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 -0.6168 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -0.4339 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 0.6601 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 1.5794 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 1.4090 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -1.0702 0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.5626 -1.0894 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 0.0094 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -0.9362 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.4892 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.8779 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 1.8075 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 1.3786 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -2.1512 0.1597 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -1.8294 -1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.5552 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 0.0912 1.3669 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 1.3119 1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.6192 2.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -1.4480 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -1.1428 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 0.7982 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 2.4299 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 2.1045 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -1.9914 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -1.2074 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 1.2200 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 2.8684 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 2.0815 -0.4964 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 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 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 30 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ nfsi_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 2.4713 0.3196 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -0.3823 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.3372 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 1.7290 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 2.4144 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.7107 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -0.7168 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -1.3991 -0.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 0.1351 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 0.8516 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 2.0268 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 2.4632 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 1.7296 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 0.5523 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.6791 -1.3519 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -1.9635 -1.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -2.1892 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.5925 0.9312 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -1.9025 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 0.2818 1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -1.4619 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -0.1896 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 2.2835 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 3.4971 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 2.2225 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.4864 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.5975 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 3.3789 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 2.0718 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -0.0298 1.9673 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 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 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 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ nfsi_11.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 2.6851 0.1387 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 0.3297 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 1.3547 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 2.1654 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 1.9568 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 0.9356 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -0.2319 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 -1.2137 -0.1385 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 0.1228 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 0.7236 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 1.7563 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 2.1688 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 1.5522 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5196 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 0.3681 -1.2201 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -1.7737 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -2.0304 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -1.1967 0.3095 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -2.1461 -0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.6052 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.3183 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 1.5182 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 2.9621 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 2.5858 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 0.7475 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 0.3780 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 2.2350 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 2.9727 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 1.8725 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 0.0201 2.1357 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) > B3LYP $$$$ nfsi_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -1.8268 -0.3076 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -0.5052 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 0.5522 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 1.7767 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 1.9517 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.9054 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -1.8364 0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -0.9179 0.3913 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.8141 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.5976 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 2.9562 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 3.5112 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 2.7131 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 1.3498 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -1.5458 1.6829 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -1.0843 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -1.4573 -0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -1.6766 -0.7898 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -2.9042 -0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.3349 -2.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -1.4676 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 0.4172 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 2.5948 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 2.9001 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 1.0186 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.1538 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 3.5831 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 4.5732 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.1516 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 0.7077 -1.9639 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 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 19 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 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 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) > B3LYP $$$$ r_nfsi_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 29 30 0 0 0 0 0 0 0 0999 V2000 -2.5452 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -0.3337 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.2219 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -0.1641 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.2218 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -0.3336 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 1.1237 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 1.6356 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 0.2527 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.2581 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -1.3126 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -1.3126 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.2581 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 2.3376 -1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 2.3375 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -0.5286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -1.1046 1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -1.1047 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -0.3902 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 -0.1830 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3823 -0.0771 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 -0.1828 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -0.3901 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.1682 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -1.7224 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -2.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -1.7224 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.1682 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 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 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 17 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 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 8 2 0 0 0 0 17 18 2 0 0 0 0 19 17 2 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 22 4 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 $$$$ r_nfsi_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 29 30 0 0 0 0 0 0 0 0999 V2000 -2.6501 -0.1394 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -1.1451 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -2.0773 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -1.9955 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.9798 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.0386 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 1.0708 0.5272 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.1394 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 -0.0386 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.9798 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -1.9955 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -2.0773 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -1.1451 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 2.2504 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.1749 1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 1.0708 -0.5272 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 1.1749 -1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 2.2504 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -1.1834 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -2.8641 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 -2.7248 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 -0.9163 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 0.7653 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 0.7653 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -0.9163 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.7248 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -2.8641 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -1.1834 2.0510 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 22 1 0 0 0 0 4 5 2 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 8 1 0 0 0 0 8 16 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 28 1 0 0 0 0 14 29 1 0 0 0 0 15 8 2 0 0 0 0 17 1 1 0 0 0 0 17 7 1 0 0 0 0 17 19 2 0 0 0 0 18 17 2 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ selectfluor.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 25 26 0 0 1 0 0 0 0 0999 V2000 -1.2114 -0.9005 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -0.3213 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 -1.9723 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -0.6932 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -1.1156 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 0.3996 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.6786 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -0.0857 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -1.7267 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -0.4886 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -0.0154 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -1.4325 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.6661 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 2.0975 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 2.3812 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 1.2860 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 1.7216 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.5468 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.2116 -0.0009 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2139 -0.5539 -0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 0.4128 0.0003 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0615 0.8466 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.4461 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 1.4502 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -0.5225 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 16 19 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 0 0 0 0 18 16 1 0 0 0 0 19 20 1 6 0 0 0 19 7 1 0 0 0 0 21 22 1 6 0 0 0 21 13 1 0 0 0 0 21 10 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 23 22 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_selectfluor.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 24 25 0 0 1 0 0 0 0 0999 V2000 -1.5610 -0.9093 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.5315 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -1.9919 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.4143 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.4154 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 0.0094 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.0524 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 -0.8197 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -2.1333 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -0.4062 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.2952 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -1.1778 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.5597 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 2.2615 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 2.0458 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 1.0219 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.2945 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.3887 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -0.4233 0.0019 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2130 0.3752 -0.0009 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6579 0.9330 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 1.5439 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 1.5452 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.3404 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 6 2 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 20 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 18 16 1 0 0 0 0 19 1 1 6 0 0 0 19 16 1 0 0 0 0 19 7 1 0 0 0 0 20 21 1 6 0 0 0 20 10 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 21 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfpy.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2540 1.2008 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 1.2121 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -1.2121 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -1.2008 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 0.0000 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 0.0000 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 2.0686 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.1668 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -2.1668 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -2.0686 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 0.0000 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 5 4 2 0 0 0 0 5 11 1 0 0 0 0 6 5 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 12 6 1 0 0 0 0 M RAD 1 3 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_nfpy.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2020 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.6569 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.7486 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -1.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 1.1624 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -1.3868 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 M RAD 1 2 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a3_2.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 3.2623 -1.1649 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.6772 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 0.2512 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 0.6972 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 0.1960 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -0.7291 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 0.7733 0.5461 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -0.5789 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 2.0180 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.6816 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -0.5359 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.4757 -1.5138 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 -1.8960 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 0.6366 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -1.8817 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 -1.0198 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 0.6313 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.4249 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.0867 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.4470 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -1.9532 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 -2.0332 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -2.7109 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 0.5698 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 0.5998 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 1.6018 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 11 20 1 0 0 0 0 12 8 1 0 0 0 0 13 21 1 0 0 0 0 13 11 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 0 0 0 0 14 11 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 22 13 1 0 0 0 0 25 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_5.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 3.3711 -1.0947 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 0.1322 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 1.3237 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.2948 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 0.0596 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -1.1397 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 0.0206 0.7751 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 0.0184 -0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 1.3206 1.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -1.2254 1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 0.0871 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.2904 -1.3111 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 1.5406 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -0.9044 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -2.0176 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 0.1606 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 2.2757 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 2.2078 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -2.0794 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -0.1904 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 1.6165 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.8709 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 2.2106 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -1.9137 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -0.9167 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -0.6255 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 8 7 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 22 1 0 0 0 0 14 26 1 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_1.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 -2.8848 -0.5604 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -1.0115 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -0.7674 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -0.0797 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 0.3604 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.1366 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 1.2746 -0.2362 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 0.2820 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 2.3809 0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 1.4639 -1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.9106 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.1493 1.6349 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -2.1266 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -1.2383 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.7447 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -1.5491 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -1.1078 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 0.1281 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 0.5094 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -0.5344 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.9223 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -2.9535 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 -2.4518 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -1.5525 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.3646 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -2.0546 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 19 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 10 7 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 8 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 25 14 1 0 0 0 0 26 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_3.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 -3.0723 0.6154 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 0.9407 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 0.6420 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 0.0177 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.2957 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -0.0103 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.1532 0.0935 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 0.1429 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -2.2287 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -1.4116 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 1.1917 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -0.5262 -1.1704 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 2.3805 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 0.7297 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.8456 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 1.4261 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 0.8906 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -0.2335 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -0.2776 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 1.4755 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 2.0931 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 3.2090 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 2.7258 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -0.1162 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 1.5584 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 0.4425 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 10 2 0 0 0 0 8 7 1 0 0 0 0 8 11 1 0 0 0 0 9 7 2 0 0 0 0 11 20 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 22 1 0 0 0 0 13 11 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 19 6 1 0 0 0 0 21 13 1 0 0 0 0 23 13 1 0 0 0 0 26 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_7.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 3.2582 0.6427 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 0.8347 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 0.4583 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.1131 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -0.2861 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.0785 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1008 0.3608 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -0.0020 -0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -1.0376 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -2.3687 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 0.9986 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -0.9114 -0.9872 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.6551 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 2.0402 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 0.9300 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 1.2766 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 0.6062 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -0.4167 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.0809 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.4844 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 2.4131 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 0.9248 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 2.1454 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 1.6191 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 2.8324 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 2.4917 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 8 1 0 0 0 0 13 21 1 0 0 0 0 13 11 1 0 0 0 0 14 25 1 0 0 0 0 14 24 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 26 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_4.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 2.8325 1.1237 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 0.7909 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.0980 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -0.6589 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -0.3003 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.5795 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -1.0416 -0.5316 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -0.3875 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -2.4517 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -0.5977 -1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 1.0242 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.5656 1.8906 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 2.1042 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 1.2204 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 1.8029 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 1.2187 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -0.3628 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -1.3658 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.8156 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 1.0479 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 2.2081 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 3.0679 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 1.8847 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 0.4207 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 1.2351 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 2.1761 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 4 3 1 0 0 0 0 4 18 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 14 11 1 0 0 0 0 15 1 1 0 0 0 0 19 6 1 0 0 0 0 21 13 1 0 0 0 0 24 14 1 0 0 0 0 25 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a3_6.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 26 26 0 0 0 0 0 0 0 0999 V2000 3.1899 0.9835 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 0.4966 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -0.3603 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -0.7341 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -0.2285 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 0.6214 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.7693 0.6435 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.2283 -0.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -0.0194 1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -2.2273 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 1.0286 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.2620 -1.0830 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.2214 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 1.0125 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 1.6441 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 0.7826 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -0.7394 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -1.4005 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.9849 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 1.0775 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 3.1429 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 2.1911 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 2.2601 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.1239 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 1.8953 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 1.0295 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 10 7 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 24 14 1 0 0 0 0 25 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_a3_1.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 25 25 0 0 0 0 0 0 0 0999 V2000 3.1890 1.2399 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 0.0395 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1834 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -1.2137 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -0.0057 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 1.2244 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.0353 0.8261 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 0.0693 -0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.1959 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -1.3518 1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.0282 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -1.2513 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 1.2989 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 2.1887 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 0.0573 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -2.1147 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -2.1524 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 2.1448 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -0.0005 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -2.1399 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -1.2873 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 -1.2618 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 1.3611 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 2.1924 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 1.2771 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 20 1 0 0 0 0 12 11 1 0 0 0 0 13 25 1 0 0 0 0 13 24 1 0 0 0 0 13 11 1 0 0 0 0 14 1 1 0 0 0 0 15 2 1 0 0 0 0 16 3 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_a3_4.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 25 25 0 0 0 0 0 0 0 0999 V2000 3.1599 -1.3216 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.3688 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 0.8234 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 1.0674 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.1009 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -1.0908 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.4110 0.5155 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.0424 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 1.8644 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -0.4999 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -0.2331 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -1.7356 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 0.6736 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -2.2431 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.5525 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 1.5664 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.9938 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.8112 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0377 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 -1.9858 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -1.9374 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -2.3662 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 1.7290 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 0.4594 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 0.4967 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 8 7 1 0 0 0 0 11 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 24 1 0 0 0 0 15 2 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 19 11 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 25 13 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b3_4.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 29 29 0 0 0 0 0 0 0 0999 V2000 3.5311 -1.1435 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -0.3909 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 0.6632 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 0.9689 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 0.2028 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -0.8499 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 0.6144 0.7428 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 -0.2368 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 0.0388 2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 2.0343 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -0.1934 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -1.6071 -0.2319 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 1.2454 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -0.6561 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -1.1332 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -1.9585 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.6239 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 1.2500 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 1.7902 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -1.4145 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.5928 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 1.2488 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 1.9483 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -1.6414 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 0.0391 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -0.7244 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -0.8318 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -2.1690 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 -1.0798 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 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 7 1 0 0 0 0 5 6 2 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 1 0 0 0 0 13 11 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 15 11 1 0 0 0 0 17 2 1 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 29 15 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b3_1.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 29 29 0 0 0 0 0 0 0 0999 V2000 3.1235 -0.5949 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -1.1147 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -0.8991 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -0.1728 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.3319 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 0.1408 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 1.3175 -0.1899 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 0.4107 0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 2.4443 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 1.5052 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -0.8333 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 0.0387 1.7903 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -1.9835 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -0.4375 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.2408 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.7545 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -1.6820 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -1.2907 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.0177 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 0.5687 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -2.1784 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.8954 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -1.7717 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 0.4233 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -0.1885 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -1.2852 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 -2.0756 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 -1.5567 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -0.4059 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 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 20 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 11 15 1 0 0 0 0 13 11 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 14 11 1 0 0 0 0 15 29 1 0 0 0 0 15 28 1 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 25 14 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b3_3.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 29 29 0 0 0 0 0 0 0 0999 V2000 -3.1148 -0.6287 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -0.9408 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -0.6321 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.0138 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 0.2839 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.0064 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 1.1743 0.2207 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 0.0354 -0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 2.3755 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 1.2589 1.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -0.9517 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 0.9012 -1.3247 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 -1.8503 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -0.2824 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7920 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -0.8667 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -1.4235 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -0.8696 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 0.2370 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 0.2466 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -2.2759 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.6771 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -1.3146 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.3739 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 0.3033 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -1.0558 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -2.2655 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -1.1729 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -2.5762 -0.5178 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 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 15 11 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 20 6 1 0 0 0 0 21 13 1 0 0 0 0 24 14 1 0 0 0 0 27 15 1 0 0 0 0 28 15 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_b3_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 28 28 0 0 0 0 0 0 0 0999 V2000 -3.4051 -1.2410 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -0.0362 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 1.1827 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 1.2050 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.0061 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -1.2330 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 0.0139 -0.8358 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.2740 0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -1.1675 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 1.3641 -1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -0.0490 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 1.4155 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -0.2658 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -1.0211 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -2.1872 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -0.0484 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 2.1174 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 2.1401 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -2.1578 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 1.5824 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.5956 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.1205 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 -1.2766 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 0.4487 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -0.1303 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.8802 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -2.0594 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -0.8473 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 3 17 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 5 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 7 2 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 13 11 1 0 0 0 0 14 28 1 0 0 0 0 14 26 1 0 0 0 0 18 4 1 0 0 0 0 19 6 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 27 14 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_b3_1.log OpenBabel04281815093D Gaussian 09 #P B3LYP/6-31G(d) opt=tight int=finegrid freq scf=tight 28 28 0 0 0 0 0 0 0 0999 V2000 -3.4227 -1.0624 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 0.1772 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.2968 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 1.1854 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -0.0572 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -1.1880 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -0.2109 -0.8052 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -0.1083 0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -1.5798 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 0.9491 -1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.1066 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 1.6468 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.4621 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -0.5471 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -1.9335 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 0.2687 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 2.2568 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 2.0389 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 -2.1454 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 2.0626 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 1.8592 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 2.1276 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -1.5370 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 0.0259 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -0.2939 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -0.3413 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -0.1557 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 -1.6322 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 9 7 2 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 13 11 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 28 14 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ c3_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 34 0 0 0 0 0 0 0 0999 V2000 -1.9998 -1.0686 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 0.2583 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 1.2862 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.9985 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -0.3330 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -1.3646 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -0.7581 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.1529 -0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.8305 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 -0.2164 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 0.9542 1.0080 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -1.2788 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 1.0741 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.7180 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 2.7205 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -2.1807 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 0.4877 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 1.8085 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -2.3919 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -2.2083 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 -1.4958 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -0.9169 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 1.4509 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 0.8602 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 1.8579 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 0.0291 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.8723 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -1.6548 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 2.8875 0.5859 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 3.1382 -1.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 3.5536 0.4434 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -1.8446 -0.4000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -3.3167 -0.4627 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -2.4720 1.4372 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 17 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 5 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 7 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 14 10 1 0 0 0 0 15 3 1 0 0 0 0 15 31 1 0 0 0 0 15 29 1 0 0 0 0 16 34 1 0 0 0 0 18 4 1 0 0 0 0 19 6 1 0 0 0 0 20 12 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 28 14 1 0 0 0 0 30 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ c3_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 34 0 0 0 0 0 0 0 0999 V2000 -1.9414 -0.9512 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 0.4177 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 1.3353 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 0.8951 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.4744 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -1.3981 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.0060 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -0.1400 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -2.0356 -1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.1320 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -0.5423 -1.4963 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -1.5256 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.2751 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.9234 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 2.8161 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -1.9483 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 0.7628 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 1.6094 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -2.4582 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -1.8410 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -1.5004 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -2.2770 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 1.2482 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 0.3520 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -0.4626 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 1.9069 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 0.9900 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 0.6645 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -3.1076 0.7640 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 -1.4720 1.1098 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -2.2452 -0.8989 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 3.1059 0.5955 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 3.3050 -1.3696 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 3.5015 0.4120 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 15 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 8 1 0 0 0 0 7 5 1 0 0 0 0 8 10 1 0 0 0 0 9 7 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 8 1 0 0 0 0 12 22 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 13 24 1 0 0 0 0 14 10 1 0 0 0 0 14 27 1 0 0 0 0 15 34 1 0 0 0 0 15 32 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 4 1 0 0 0 0 19 6 1 0 0 0 0 20 12 1 0 0 0 0 23 13 1 0 0 0 0 26 14 1 0 0 0 0 28 14 1 0 0 0 0 31 16 1 0 0 0 0 33 15 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_c3_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 33 0 0 0 0 0 0 0 0999 V2000 1.9213 -0.9713 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 0.3931 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 1.3270 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 0.9052 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -0.4609 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -1.3997 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -0.9623 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 0.0028 -0.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 -2.1602 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1347 -0.1795 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -0.9010 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 1.2361 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -0.9845 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 2.8009 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.9794 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 0.7238 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 1.6297 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -2.4552 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -1.9067 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 -0.9637 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -0.3418 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 1.8147 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 1.1715 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 1.7745 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -0.4838 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -1.0609 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -1.9942 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 3.2627 1.2413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 3.0730 -0.4475 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 3.5251 -0.7796 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -1.5283 0.8693 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -2.2479 -1.1177 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.1498 0.6260 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 14 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 5 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 9 7 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 11 10 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 33 1 0 0 0 0 15 31 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 21 11 1 0 0 0 0 22 12 1 0 0 0 0 27 13 1 0 0 0 0 29 14 1 0 0 0 0 30 14 1 0 0 0 0 32 15 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_c3_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9093 -0.9890 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.3734 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 1.3173 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 0.9082 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -0.4538 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -1.4043 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -0.9411 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.0306 -0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.1297 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -0.1705 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.8338 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 -1.0368 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 1.2365 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 2.7882 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.9884 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 0.6939 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.6412 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -2.4566 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.2322 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 -0.9030 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -1.8340 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -0.5765 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -1.1253 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 -2.0401 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 1.7355 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 1.1618 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 1.8579 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 3.2619 -1.2780 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 3.5157 0.5339 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 3.0421 0.6629 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -1.7169 -0.7719 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -3.2499 -0.1210 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -1.9567 1.3396 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 14 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 5 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 9 7 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 11 10 1 0 0 0 0 12 23 1 0 0 0 0 12 22 1 0 0 0 0 13 26 1 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 21 11 1 0 0 0 0 24 12 1 0 0 0 0 27 13 1 0 0 0 0 28 14 1 0 0 0 0 31 15 1 0 0 0 0 32 15 1 0 0 0 0 M RAD 1 8 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.6584 -0.0544 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 1.1758 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 1.2160 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 0.0318 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.1951 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -1.2441 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -0.0187 -0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 0.1175 0.8455 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 0.1160 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -1.0760 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -1.0612 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 0.1279 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 1.3124 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 1.3151 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 0.0661 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 1.2472 0.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -0.9080 0.8173 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -0.1138 -1.1972 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -1.3063 -1.1935 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.0772 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.4540 1.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 2.0833 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 2.1663 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -2.1108 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 -2.1867 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 -1.9847 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 -1.9776 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 0.1327 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 2.2352 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 2.2257 -0.1953 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 15 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 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 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 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 23 3 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) > B3LYP $$$$ a4_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -0.6559 -0.0626 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -1.2530 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 -1.2054 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.0208 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 1.2061 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 1.1673 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.0258 -0.7314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.1181 0.8390 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 0.1186 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 1.3156 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 1.3143 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.1333 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -1.0535 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -1.0698 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 0.0687 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 0.1887 1.3268 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 1.1192 -0.6173 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 -1.0527 -0.4283 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 -1.3140 -1.1992 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 1.4555 1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 -1.0740 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -2.1965 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -2.1234 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 2.1546 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.0748 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 2.2237 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 2.2356 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 0.1394 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 -1.9671 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -1.9768 0.6679 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 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 26 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 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 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 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ a4_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.2155 -1.1629 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -1.7162 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.1950 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.1497 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.3789 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.1173 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -1.7482 0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -1.2660 -0.5219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.5037 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 1.0092 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 2.3916 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 3.2428 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 2.7203 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 1.3398 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 0.4360 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 0.9992 1.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.4970 -0.4925 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 1.4034 -1.0151 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -1.3176 1.9180 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -1.5800 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -1.9127 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -2.5408 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -1.6193 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.1798 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.2849 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.3309 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 2.8037 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 4.3192 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 3.3862 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 0.9120 -1.9415 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) > B3LYP $$$$ a4_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -0.2296 -1.1333 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -0.0665 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.4447 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.0883 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -1.1518 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -1.6879 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -1.7338 0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -1.2847 -0.5020 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 0.4835 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 1.3242 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 2.7037 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 3.2210 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 2.3653 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 0.9838 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 0.4390 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 1.7542 0.2383 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 0.2869 -1.3345 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 -0.2028 0.7353 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -1.2957 1.9285 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -1.9471 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -1.6009 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.3432 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 1.2709 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 -1.5688 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -2.5218 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 0.9005 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 3.3729 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 4.2966 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 2.7730 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 0.3019 1.2745 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) > B3LYP $$$$ r_a4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 29 30 0 0 0 0 0 0 0 0999 V2000 -0.5514 -0.2773 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 0.9691 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 0.9804 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 -0.2228 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.4574 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.4873 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 -0.4539 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 0.9091 -0.0159 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.1068 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.2008 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -0.8163 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 -1.1104 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 -0.7865 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -0.1710 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -0.1908 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 0.9320 -0.5382 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -1.2459 -0.6230 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -0.2325 1.2966 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 1.6221 -1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 1.6296 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.9035 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 1.9254 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.3807 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -2.4243 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 0.0510 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -1.0605 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 -1.5876 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 -1.0075 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.1037 2.1556 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 21 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 15 1 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 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 22 3 1 0 0 0 0 23 5 1 0 0 0 0 24 6 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 $$$$ b4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 0.3256 -0.0085 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 1.2221 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 1.2456 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.0566 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -1.1645 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -1.2089 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 0.0359 -0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 0.0345 0.8691 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 0.0687 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 1.2997 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 1.3227 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 0.1321 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 -1.0892 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 -1.1305 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -1.2089 -1.2796 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 -1.2231 1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 1.3300 1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 2.5633 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.4478 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 2.8718 -1.2873 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 3.5789 0.2574 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 2.5308 0.8040 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -2.3475 0.8698 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -3.4883 0.3500 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -2.7655 -1.2120 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.1408 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 0.0814 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -2.1543 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 2.2129 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 2.2697 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2941 0.1571 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 -2.0102 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -2.0652 0.4212 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 18 1 0 0 0 0 3 4 2 0 0 0 0 4 27 1 0 0 0 0 5 19 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 17 2 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 10 29 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 33 1 0 0 0 0 15 7 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 23 1 0 0 0 0 20 18 1 0 0 0 0 25 19 1 0 0 0 0 26 2 1 0 0 0 0 28 6 1 0 0 0 0 30 11 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 -0.3298 0.0031 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 1.2309 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 1.2456 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.0518 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 -1.1639 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.1999 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.0556 -0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 0.0359 0.8655 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 0.0755 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.1217 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6939 -1.0767 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 0.1462 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 1.3348 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 1.3081 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -1.1796 -1.3021 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 1.3252 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -1.2293 1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 2.5588 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -2.4629 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 2.5130 0.8119 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 3.5762 0.2699 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 2.8740 -1.2774 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -2.3198 -0.3086 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -3.4184 -0.8326 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -2.9357 1.2433 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 2.1531 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 0.0704 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -2.1426 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -2.0576 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 -1.9961 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 0.1740 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 2.2830 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 2.2198 0.0235 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 18 1 0 0 0 0 3 4 1 0 0 0 0 4 27 1 0 0 0 0 5 4 2 0 0 0 0 5 19 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 16 2 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 29 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 33 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 19 1 0 0 0 0 26 2 1 0 0 0 0 28 6 1 0 0 0 0 30 11 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b4_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 0.1486 -0.5376 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8502 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 1.3980 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.5803 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -0.8052 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -1.3745 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -1.1761 -1.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -1.7968 -0.3924 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.3676 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.4421 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 1.5697 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 1.8730 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 1.0508 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -0.0793 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -0.2141 -2.3227 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.2868 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -2.6653 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 2.8975 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -1.6956 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 3.2710 -0.4485 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 3.4970 -1.4741 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 3.4065 0.6953 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -1.1516 0.4900 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -1.8956 1.9333 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.9083 0.0253 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 1.4878 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.0132 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -2.4493 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 0.1806 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 2.2083 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 2.7528 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 1.2867 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -0.7373 2.1517 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 18 1 0 0 0 0 3 4 2 0 0 0 0 4 27 1 0 0 0 0 5 4 1 0 0 0 0 5 19 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 17 2 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 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 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 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 18 1 0 0 0 0 21 18 1 0 0 0 0 23 19 1 0 0 0 0 25 19 1 0 0 0 0 26 2 1 0 0 0 0 28 6 1 0 0 0 0 29 10 1 0 0 0 0 30 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 0.1715 -0.5865 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.8055 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.4076 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 0.6384 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -0.7534 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.3754 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -1.2817 -1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -1.8700 -0.3007 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -0.4060 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 0.3238 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 1.4787 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 1.8877 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 1.1448 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -0.0113 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -0.3772 -2.3051 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.4496 -1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -2.6535 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 2.9125 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -1.5841 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 3.4140 0.6780 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 3.3385 -0.4375 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 3.4719 -1.4932 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -1.6989 -0.3449 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -1.0202 1.6778 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -2.8305 0.9228 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.4058 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 1.1138 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.4542 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -0.0190 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 2.0562 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 2.7882 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 1.4629 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -0.6093 2.1724 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 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 19 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 9 1 0 0 0 0 8 17 2 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 31 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 14 33 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 18 20 1 0 0 0 0 19 25 1 0 0 0 0 19 24 1 0 0 0 0 21 18 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 26 2 1 0 0 0 0 28 6 1 0 0 0 0 29 10 1 0 0 0 0 30 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ b4_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 -0.1523 -0.5391 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -1.3754 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -0.8045 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 0.5827 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 1.3994 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 0.8492 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -1.1795 -1.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.8014 -0.3890 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -0.3711 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -0.0728 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 1.0566 2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 1.8689 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 1.5559 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 0.4285 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -0.2192 -2.3109 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 -2.6592 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.3039 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -1.6862 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 2.8954 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -1.1630 1.7145 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -1.8211 -0.3142 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -2.9232 0.9135 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 3.3024 -1.5881 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 3.3135 0.5687 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 3.5474 -0.2871 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -2.4502 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.0184 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 1.4869 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -0.7234 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.2995 3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 2.7482 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 2.1867 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 0.1595 -1.0167 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 18 1 0 0 0 0 4 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 7 8 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 29 1 0 0 0 0 10 11 2 0 0 0 0 11 30 1 0 0 0 0 12 31 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 7 1 0 0 0 0 17 8 2 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 19 5 1 0 0 0 0 19 25 1 0 0 0 0 19 24 1 0 0 0 0 21 18 1 0 0 0 0 23 19 1 0 0 0 0 26 2 1 0 0 0 0 28 6 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_b4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 32 33 0 0 0 0 0 0 0 0999 V2000 0.1987 0.2304 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.0298 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -1.0632 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.1194 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 1.3607 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 1.4237 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 0.4343 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.9110 0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -0.0821 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 0.2197 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6141 0.8573 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2267 1.1789 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 0.8605 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 0.2228 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -1.6376 -1.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.6159 1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -2.3804 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 2.6203 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -2.3986 0.9421 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -3.4245 0.2247 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -2.5796 -1.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 2.5347 -0.8637 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 3.7076 -0.3272 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 2.8349 1.2257 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.9542 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 0.0722 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 2.3728 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -0.0530 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 1.0974 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 1.6736 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 1.1032 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.0478 -2.1495 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 4 3 2 0 0 0 0 5 4 1 0 0 0 0 5 18 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 16 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 28 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 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 8 2 0 0 0 0 17 3 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 18 1 0 0 0 0 26 4 1 0 0 0 0 27 6 1 0 0 0 0 30 12 1 0 0 0 0 31 13 1 0 0 0 0 32 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_b4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 32 33 0 0 0 0 0 0 0 0999 V2000 0.1980 0.2305 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -1.0298 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -1.0633 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 0.1195 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 1.3610 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 1.4240 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.4345 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -0.9109 -0.0190 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -0.0821 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 0.1928 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6121 0.8307 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 1.1791 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 0.8876 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 0.2499 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -1.6108 -1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.6424 1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -2.3798 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 2.6195 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -2.5524 1.1840 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -3.4290 -0.1754 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 -2.4182 -0.9608 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 2.5521 -0.8878 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7145 -0.2783 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 2.8058 1.2205 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9544 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 0.0723 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 2.3733 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -0.1005 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 1.0500 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1943 1.6739 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 1.1511 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -0.0000 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 3 2 2 0 0 0 0 3 17 1 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 5 18 1 0 0 0 0 6 1 2 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 16 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 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 8 2 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 20 17 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 18 1 0 0 0 0 26 4 1 0 0 0 0 27 6 1 0 0 0 0 31 13 1 0 0 0 0 32 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_b4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 32 33 0 0 0 0 0 0 0 0999 V2000 0.2016 0.2277 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 1.4205 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 1.3589 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 0.1189 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.0644 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.0321 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.4310 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.9142 -0.0022 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 -0.0853 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 0.2103 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 0.8485 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 1.1767 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 0.8646 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 0.2265 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -1.6473 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -1.6124 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 2.6263 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -2.3812 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 2.9409 1.2636 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 2.4938 -0.7109 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 3.6758 -0.5026 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -2.5928 -1.1845 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -2.3894 0.9440 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -3.4232 0.2481 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 2.3691 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.0718 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -1.9567 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -0.0676 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1088 1.0839 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1903 1.6719 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 1.1125 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 -0.0392 2.1527 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 3 17 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 6 5 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 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 30 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 8 2 0 0 0 0 17 19 1 0 0 0 0 18 5 1 0 0 0 0 18 24 1 0 0 0 0 18 23 1 0 0 0 0 20 17 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 25 2 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ c4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 27 28 0 0 0 0 0 0 0 0999 V2000 -1.4633 0.0017 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 1.2440 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 1.2590 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 0.0980 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -1.1119 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.1954 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.0307 -0.6858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 0.0783 0.8725 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 0.0859 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 1.3007 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 1.3041 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 0.1099 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -1.0951 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -1.1162 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -1.2350 -1.2302 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 1.3944 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.1528 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 2.4443 -0.1874 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -2.2507 0.0152 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 2.1657 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 0.1337 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -2.1551 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 2.2178 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 2.2389 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 0.1194 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -2.0192 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -2.0377 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 18 1 0 0 0 0 3 4 2 0 0 0 0 4 21 1 0 0 0 0 5 4 1 0 0 0 0 5 19 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 27 1 0 0 0 0 15 7 1 0 0 0 0 20 2 1 0 0 0 0 22 6 1 0 0 0 0 24 11 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ c4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 27 28 0 0 0 0 0 0 0 0999 V2000 -1.1599 -0.5820 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -1.1205 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.3212 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.9644 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 1.4440 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.7082 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4353 1.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.6162 -0.1429 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.0310 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.7720 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 2.0618 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 2.5928 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 1.8381 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 0.5457 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -0.8745 2.1695 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.4115 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -2.0803 -1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -0.8192 -1.5428 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 2.6830 1.2318 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -2.1243 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 1.5593 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 1.1231 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 0.3359 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 2.6495 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 3.5982 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 2.2531 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 -0.0625 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 8 2 0 0 0 0 18 3 1 0 0 0 0 20 2 1 0 0 0 0 21 4 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 12 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_c4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 26 27 0 0 0 0 0 0 0 0999 V2000 1.3931 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.9204 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -0.8793 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 0.3150 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 1.5134 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.5463 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.4684 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -0.9123 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 0.1467 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 0.7428 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 1.0425 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 0.7435 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 0.1474 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -1.6259 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -1.6255 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -2.0316 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 2.6665 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.8755 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 0.3079 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 2.4845 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -0.1089 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 0.9676 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 1.5046 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 0.9687 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -0.1078 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 8 2 0 0 0 0 17 3 1 0 0 0 0 18 5 1 0 0 0 0 20 4 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ d4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -1.3233 -0.0409 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 1.1929 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 1.2322 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 0.0446 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.1854 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -1.2345 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -0.0050 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 0.0795 1.0119 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 0.0791 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 1.2813 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2869 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 0.0905 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -1.1099 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -1.1161 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 0.0813 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 1.2476 0.3457 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1435 -0.0555 -1.3906 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 -0.9174 0.6021 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -1.2783 -1.0885 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 1.4067 1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -1.1355 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 0.0978 -0.8007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 2.1033 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 2.1845 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -2.1040 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -2.1803 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 2.1988 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 2.2068 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -2.0236 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -2.0320 0.8427 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 15 1 0 0 0 0 5 25 1 0 0 0 0 6 26 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 14 1 0 0 0 0 9 8 1 0 0 0 0 10 27 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 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 22 12 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 28 11 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ d4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -1.3209 -0.0485 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.2418 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 -1.1934 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 0.0357 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 1.2233 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 1.1846 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.0119 -0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.0837 0.9934 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 0.0819 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -1.1120 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -1.1069 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 0.0913 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 1.2864 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.2818 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 0.0829 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 0.1706 1.1682 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 1.1508 -0.7619 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -1.0249 -0.6302 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -1.2878 -1.1019 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 1.4137 1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.1266 1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 0.0972 -0.7624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -2.1877 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -2.1130 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 2.1740 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 2.0943 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -2.0261 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -2.0196 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 2.2046 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 2.1985 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 24 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 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 27 1 0 0 0 0 11 28 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 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 12 1 0 0 0 0 25 5 1 0 0 0 0 26 6 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) > B3LYP $$$$ d4_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.8750 -1.4272 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.2852 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 0.5266 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.2143 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -0.9288 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -1.7622 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -2.3292 0.6965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 -2.2046 -0.5113 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -0.5386 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.2537 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 1.0494 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 2.0399 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 1.7545 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 0.4518 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 1.1349 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 1.7793 1.0558 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 0.4692 -0.5382 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 2.0868 -0.9864 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -2.0407 1.9288 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -2.3576 -1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -3.1358 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 3.6775 0.0382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -0.0516 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 1.4051 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -1.1822 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -2.6633 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -1.0435 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 1.2964 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 2.5399 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 0.2012 -1.9789 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 23 1 0 0 0 0 3 2 1 0 0 0 0 3 24 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 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 27 1 0 0 0 0 11 28 1 0 0 0 0 12 22 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 25 5 1 0 0 0 0 26 6 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) > B3LYP $$$$ d4_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -0.8865 -1.3964 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.7363 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -0.8942 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 0.2649 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 0.5853 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.2361 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -2.3072 0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -2.2103 -0.4945 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.5520 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.2718 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 1.0253 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 2.0146 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 1.7339 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 0.4373 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 1.1367 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 0.8004 0.7952 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 2.4396 0.1526 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 1.0376 -1.3131 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -2.0115 1.9359 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -3.1513 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -2.3642 -1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 3.6446 0.0274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -2.6457 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -1.1450 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 1.4860 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 0.0067 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.0608 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 1.2684 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 2.5182 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.1899 -1.9909 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 25 1 0 0 0 0 6 26 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 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 22 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 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 23 2 1 0 0 0 0 24 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) > B3LYP $$$$ r_d4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 29 30 0 0 0 0 0 0 0 0999 V2000 1.2476 -0.1880 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.0002 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.9041 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 -0.3532 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -1.5314 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -1.4541 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.2605 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 1.1738 0.0154 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 0.4900 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 0.2136 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -0.3118 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -0.5455 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -0.2581 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 0.2672 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.4288 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 0.5741 -0.6937 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -0.3335 1.2767 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 -1.5941 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 1.8536 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 1.8989 -1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.2070 -0.0074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 1.9740 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 1.8054 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 -2.4953 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -2.3459 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 0.4190 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -0.5332 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -0.4380 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.5138 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 1 0 0 0 0 2 22 1 0 0 0 0 3 2 2 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 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 19 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 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 12 1 0 0 0 0 23 3 1 0 0 0 0 24 5 1 0 0 0 0 25 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 $$$$ e4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 1.3367 -0.0696 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -1.2589 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.2330 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -0.0272 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 1.1583 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 1.1393 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -0.0115 -0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 0.2539 0.9631 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 0.2465 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -0.9111 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -0.9177 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 0.2399 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 1.4021 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.4088 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -0.0179 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 1.1670 0.3048 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 -0.9795 0.6877 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.2365 -1.3511 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -1.3187 -0.9929 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -0.8856 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 1.6110 1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 0.3423 -0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4137 -0.7907 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -2.1844 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -2.1489 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 2.0929 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 2.0473 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -1.7957 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -1.8191 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 2.2842 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 2.3038 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 -1.6387 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -1.0917 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3808 -0.4764 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 2 3 2 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 3 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 20 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 28 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 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 23 1 0 0 0 0 22 12 1 0 0 0 0 23 33 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 23 1 0 0 0 0 34 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ e4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 1.3339 -0.0756 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.2665 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.2431 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -0.0388 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 1.1481 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 1.1317 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -0.0153 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 0.2530 0.9480 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 0.2474 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 -0.9098 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.9154 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 0.2427 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 1.4045 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 1.4102 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.0143 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.1764 1.1803 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -1.1756 -0.5057 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 0.9815 -0.8252 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -1.3220 -1.0098 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.8859 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 1.6099 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 0.3460 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -0.7866 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -2.1925 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -2.1629 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 2.0790 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 2.0394 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -1.7948 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 -1.8164 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 2.2871 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 2.3049 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 -1.6346 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5228 -1.0881 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3863 -0.4717 -0.9861 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 24 1 0 0 0 0 3 25 1 0 0 0 0 4 3 2 0 0 0 0 4 15 1 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 1 0 0 0 0 9 8 1 0 0 0 0 10 28 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 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 23 1 0 0 0 0 22 12 1 0 0 0 0 23 33 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 23 1 0 0 0 0 34 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ e4_7.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 0.8253 -1.5028 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -1.7842 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -0.9524 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.1371 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.3958 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -0.4150 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -2.3997 0.6089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -2.1740 -0.5687 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -0.5172 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.2583 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 1.0407 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 2.0877 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 1.8191 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 0.5126 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.0575 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 0.3993 -0.5252 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 2.0340 -0.9367 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 1.6734 1.0992 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -2.1732 1.8680 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.2746 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 -3.1191 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 3.3174 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 4.4296 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -2.6441 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -1.1658 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.2322 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.2220 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -1.0727 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 1.2771 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 2.6113 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.2899 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 5.2972 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 4.5752 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 4.3114 -1.4540 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 26 1 0 0 0 0 6 27 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 28 1 0 0 0 0 11 29 1 0 0 0 0 12 22 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 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 23 33 1 0 0 0 0 23 32 1 0 0 0 0 23 22 1 0 0 0 0 24 2 1 0 0 0 0 25 3 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 34 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ e4_6.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 0.8368 -1.4732 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -0.3882 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.4375 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.1982 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -0.8868 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.7342 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -2.3845 0.6041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -2.1810 -0.5565 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.5305 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.2778 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.0163 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 2.0645 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.8020 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 0.5007 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 1.0634 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 1.2539 -1.3431 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 2.2822 0.5217 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 0.5083 0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -2.1662 1.8706 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -2.2793 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -3.1367 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.2890 0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 4.4013 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -0.2052 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.2786 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -1.0756 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -2.5868 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -1.0933 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 1.2477 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 2.5951 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 0.2825 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 4.2699 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 5.2641 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 4.5645 -0.3226 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 24 1 0 0 0 0 3 2 1 0 0 0 0 3 25 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 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 28 1 0 0 0 0 11 29 1 0 0 0 0 12 22 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 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 23 34 1 0 0 0 0 23 33 1 0 0 0 0 23 22 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ e4_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 -0.9328 -1.3742 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -1.7215 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.8741 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 0.2974 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 0.6233 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -0.2032 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -2.2915 0.7671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -2.2469 -0.4728 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.5998 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.3739 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 1.6606 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 1.9865 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 1.0060 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.2887 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 1.2325 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 2.1719 -0.9950 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 0.5796 -0.5373 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 1.8949 1.0467 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -1.9549 1.9717 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -3.1815 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -2.4578 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 3.2716 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 3.6787 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -2.6429 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 -1.1374 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 1.5247 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 0.0418 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 0.1114 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 2.4362 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 1.2380 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -1.0587 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 4.7351 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 3.5601 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 3.1164 0.3539 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 26 1 0 0 0 0 6 27 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 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 31 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 21 8 2 0 0 0 0 22 12 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 2 1 0 0 0 0 25 3 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 32 23 1 0 0 0 0 34 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ e4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 34 35 0 0 0 0 0 0 0 0999 V2000 -0.9387 -1.3445 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -1.7035 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.8498 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 0.3424 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6829 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -0.1512 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -2.2678 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -2.2499 -0.4561 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -0.6102 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 0.3612 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.6425 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 1.9654 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.9872 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -0.3021 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 1.2275 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 1.1139 -1.3138 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 0.9209 0.7962 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 2.5308 0.1293 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -1.9194 1.9791 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -3.1913 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -2.4634 -1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 3.2454 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 3.6494 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -2.6366 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -1.1166 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.6092 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.1079 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 0.1006 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 2.4162 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 1.2168 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 -1.0705 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 4.7023 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 3.5423 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 3.0766 0.3626 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 26 1 0 0 0 0 6 27 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 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 31 1 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 21 8 2 0 0 0 0 22 12 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 2 1 0 0 0 0 25 3 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 32 23 1 0 0 0 0 34 23 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_e4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 -1.2606 -0.1643 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -1.3997 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -1.4916 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.3580 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 0.8660 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 0.9752 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -0.2183 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.1922 0.0886 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 0.4992 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 0.2826 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -0.2498 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -0.5614 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -0.3309 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 0.2000 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 -0.4454 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 0.4569 -0.9773 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -1.6704 -0.5135 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 -0.2112 1.0913 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.7677 -1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 2.0198 1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -1.0824 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -1.3321 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -2.2567 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -2.4344 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.7299 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.9185 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 0.5389 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -0.4111 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -0.5714 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.3947 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7299 -2.0629 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4092 -0.4080 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1774 -1.7411 -0.5404 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 23 1 0 0 0 0 3 2 1 0 0 0 0 3 24 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 21 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 8 2 0 0 0 0 22 33 1 0 0 0 0 22 21 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 31 22 1 0 0 0 0 32 22 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_e4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 33 34 0 0 0 0 0 0 0 0999 V2000 1.2618 -0.1453 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 0.9778 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 0.8663 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -0.3438 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -1.4598 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -1.3654 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.1946 -0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 1.2039 -0.0849 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 0.5035 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 0.2269 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -0.3090 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 -0.5671 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.2782 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 0.2595 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 -0.4601 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 0.7089 -0.1093 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -0.8152 1.4114 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 -1.3942 -0.6748 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 1.7418 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 2.0671 -1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4596 -1.0907 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2056 -1.3688 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.9104 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 1.7212 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -2.3871 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.2075 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 0.4427 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -0.5324 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -0.4611 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.4983 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1589 -1.7747 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 -2.1110 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -0.4577 1.4887 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 23 1 0 0 0 0 3 24 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 19 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 21 12 1 0 0 0 0 21 22 1 0 0 0 0 22 33 1 0 0 0 0 22 32 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 31 22 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_11.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -1.2682 0.0780 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -1.1232 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.1250 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 0.0560 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 1.2488 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 1.2665 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 0.1661 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.1119 0.8974 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -0.0009 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -1.1717 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -1.0063 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.2395 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 1.3640 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.2836 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 0.0552 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -1.1320 0.3804 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 1.0100 0.7872 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 0.2902 -1.2566 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.9581 -1.4533 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.0579 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.4535 1.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 2.5723 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -2.5887 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 0.3706 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.0340 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -2.0508 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 2.1636 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 2.1861 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -1.8944 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 2.3438 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 2.4898 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 2.8496 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 3.3793 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -2.8186 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -3.2873 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -2.7631 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 1.2433 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -0.5170 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 0.4982 -1.9554 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) > B3LYP $$$$ f4_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.2653 0.0802 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -1.1187 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -1.1158 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 0.0680 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 1.2592 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 1.2721 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 0.1648 -0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.1084 0.8864 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -0.0005 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 1.2828 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 1.3606 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 0.2346 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -1.0099 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.1726 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 0.0526 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 -0.9116 -0.7727 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 1.2330 -0.3783 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 -0.1796 1.2532 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -0.9629 -1.4651 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -1.4480 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 1.0645 1.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -2.5886 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 2.5728 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 0.3631 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -2.0304 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -2.0371 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 2.1795 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 2.1919 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 2.3395 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -1.8992 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.8173 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -2.7617 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -3.2889 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 2.8519 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 2.4912 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 3.3784 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 -0.5277 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 1.2317 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9436 0.4965 -1.9191 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 37 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 39 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ f4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 0.7808 -1.3336 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -0.2101 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 0.4429 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.0089 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -1.1327 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -1.8077 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -2.0780 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -1.7289 0.6440 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -0.0128 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 1.0189 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 2.3333 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 2.6551 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 1.6113 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 0.2693 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 0.7422 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.0723 0.2391 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 1.3582 -1.2782 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 1.7039 0.8136 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.7562 -1.8447 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -2.6311 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -1.8960 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -0.7528 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.8310 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 4.0859 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 0.1308 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.3059 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -1.4952 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -2.6928 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 3.1327 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 1.8413 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.2335 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.4484 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -1.3565 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 1.8114 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 0.2590 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 0.2965 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 4.2477 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 4.3538 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 4.7832 -0.0556 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 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 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) > B3LYP $$$$ f4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 0.7904 -1.3088 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -0.1686 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 0.4975 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0435 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.0952 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -1.7831 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -2.0640 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -1.7366 0.6312 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.0241 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.0090 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 2.3207 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 2.6387 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 1.5937 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 0.2540 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 0.7422 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 2.0661 -0.3902 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 0.6056 1.0889 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 0.2478 -1.0259 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.7362 -1.8511 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -2.6475 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -1.9044 1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -0.7704 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 0.8245 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 4.0665 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.1785 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 1.3820 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -1.4499 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.6749 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 3.1212 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 1.8207 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -1.3847 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -1.4560 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -0.2528 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 0.2415 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.3031 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 1.8058 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 4.2307 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 4.3228 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 4.7707 -0.0373 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 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 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) > B3LYP $$$$ r_f4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 38 39 0 0 0 0 0 0 0 0999 V2000 1.1923 -0.2203 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.1384 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -1.1313 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.2128 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 0.6965 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 0.7061 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -0.3429 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.7040 0.7616 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 0.2000 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 1.0945 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 0.6398 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -0.6333 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -1.4883 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 -1.1049 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -0.1588 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 0.2483 0.8692 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -1.3636 -0.5983 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 0.7066 -1.2497 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 0.3478 2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 2.0900 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -2.1137 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 2.5031 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 -1.0688 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.8378 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -1.8351 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.3934 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 1.4121 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 1.3162 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8218 -2.4905 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -3.0676 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -2.2866 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.7719 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 2.9342 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 3.1495 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 2.5274 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -2.1345 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 -0.9090 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0805 -0.5041 -1.8597 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 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 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 $$$$ g4_19.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 2.2488 -0.0731 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.1161 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 1.0858 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -0.1155 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -1.2964 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -1.2816 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -0.1300 0.7116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 0.1482 -0.8478 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.1208 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -1.1436 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -1.1533 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 0.0118 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.2307 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 1.3357 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.1497 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 1.0209 -0.4255 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1037 -0.3832 1.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -1.1247 -0.8044 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 1.0101 1.4885 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 1.4560 -1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -1.0499 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -0.0354 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 -0.6193 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -0.7997 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -2.4970 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -3.3584 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -3.2454 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 2.7498 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 3.5432 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 3.5043 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 2.0427 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 2.0019 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -2.2270 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -2.1921 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 -2.1124 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 2.1456 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 1.0017 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 -0.0560 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 -0.5871 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 -1.6650 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -0.3647 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4389 -1.8533 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8319 -0.7687 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -2.3281 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -2.8511 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -4.3144 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -3.5780 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.6280 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -3.5538 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -4.1540 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.6754 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 2.9970 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 4.4985 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 3.7730 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 2.9760 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 3.6208 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 4.5060 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 31 1 0 0 0 0 3 32 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 19 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 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 22 1 0 0 0 0 13 36 1 0 0 0 0 13 12 2 0 0 0 0 14 28 1 0 0 0 0 14 13 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 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 23 39 1 0 0 0 0 23 38 1 0 0 0 0 24 43 1 0 0 0 0 24 22 1 0 0 0 0 25 44 1 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 26 25 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 48 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 52 1 0 0 0 0 30 57 1 0 0 0 0 30 28 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 37 22 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 45 26 1 0 0 0 0 47 26 1 0 0 0 0 54 29 1 0 0 0 0 55 30 1 0 0 0 0 56 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_7.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 -2.2457 -0.0741 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -1.2878 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -1.3093 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.1299 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 1.0766 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 1.1133 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -0.1259 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 0.1505 0.8351 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 0.1217 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -1.1432 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -1.1539 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 0.0107 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 1.2300 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 1.3361 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4919 -0.1497 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1233 0.7928 -0.7497 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 -1.3463 -0.3357 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 0.0881 1.2799 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 1.0172 -1.5023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 1.4584 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -1.0477 1.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -0.0377 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 -0.6225 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -0.8019 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -2.4964 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -3.3561 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -3.2470 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 2.7507 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 3.5442 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 3.5044 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -2.1983 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -2.2465 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 1.9889 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 2.0425 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.1133 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 2.1446 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 0.9992 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 -0.0592 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.5912 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 -1.6679 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -0.3663 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 -1.8553 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 -0.7717 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -2.3273 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -2.8473 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -4.3120 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -3.5757 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -2.6307 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -3.5561 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -4.1552 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 2.6775 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 2.9985 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 4.5000 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 3.7731 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 2.9762 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 3.6196 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 4.5066 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 1 0 0 0 0 2 3 2 0 0 0 0 3 32 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 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 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 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 37 1 0 0 0 0 22 12 1 0 0 0 0 22 24 1 0 0 0 0 23 22 1 0 0 0 0 24 42 1 0 0 0 0 24 41 1 0 0 0 0 25 10 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 45 1 0 0 0 0 27 25 1 0 0 0 0 28 14 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 29 28 1 0 0 0 0 30 56 1 0 0 0 0 30 55 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 35 11 1 0 0 0 0 36 13 1 0 0 0 0 38 23 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 48 27 1 0 0 0 0 49 27 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 29 1 0 0 0 0 53 29 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_11.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 2.2036 -0.1658 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.9956 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 1.0749 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.0156 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -1.1354 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -1.2351 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.3305 0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 0.2848 -0.9236 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 0.0410 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 1.1417 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 0.8520 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 -0.4388 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -1.4827 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -1.2903 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 0.0855 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.6001 -0.9309 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 1.3584 0.0268 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -0.4432 1.2328 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 0.5763 1.5794 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 1.6952 -1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -0.6746 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -0.7044 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 -0.3160 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 -0.0056 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 2.6150 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 3.2750 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 3.4282 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -2.5552 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -3.4436 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -3.3281 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.8148 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 1.9703 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -1.9552 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.1282 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 1.6750 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -2.4945 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 -1.7866 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 -0.8365 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9142 -0.5750 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8657 0.7614 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 -0.3078 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1876 1.0850 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2652 -0.2593 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 2.6594 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 2.7437 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 4.3126 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 3.2828 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 2.9324 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 3.6238 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 4.4037 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -2.2802 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -2.9000 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -4.3288 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -3.7896 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -2.6917 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.7159 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -4.1862 0.9703 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 31 1 0 0 0 0 3 2 1 0 0 0 0 3 32 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 7 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 35 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 13 12 1 0 0 0 0 13 36 1 0 0 0 0 14 13 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 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 37 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 23 22 1 0 0 0 0 24 43 1 0 0 0 0 24 41 1 0 0 0 0 25 10 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 47 1 0 0 0 0 27 25 1 0 0 0 0 27 49 1 0 0 0 0 28 14 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 29 28 1 0 0 0 0 30 56 1 0 0 0 0 30 55 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 38 23 1 0 0 0 0 40 23 1 0 0 0 0 42 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 48 27 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 29 1 0 0 0 0 53 29 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_9.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 -2.1799 -0.1897 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 -1.2741 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -1.2356 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -0.1307 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 0.9439 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 0.9262 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -0.2892 0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.4343 -0.9004 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.2447 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 1.3772 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 1.1255 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -0.1531 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -1.2324 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.0798 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -0.1271 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 1.1259 0.0200 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -0.8289 -0.9449 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 -0.6841 1.2194 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 0.5932 1.6123 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -0.4903 -1.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 1.8335 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 -0.3547 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 -1.1478 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -1.0178 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 2.8447 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 3.7303 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 3.4238 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -2.3737 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -3.1974 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -3.1973 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -2.1315 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -2.0672 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 1.8037 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 1.7578 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 1.9696 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -2.2388 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 0.6419 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -0.6615 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 -1.2270 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -2.1657 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 -0.4379 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -2.0294 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -1.0983 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 2.8880 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 3.9251 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 3.2921 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 4.7032 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 3.4287 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 4.4564 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 2.8402 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -2.1323 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -2.6098 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -4.0828 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -3.5482 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -2.6197 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -3.5095 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -4.1026 -1.6969 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 33 1 0 0 0 0 6 34 1 0 0 0 0 7 19 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 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 35 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 13 36 1 0 0 0 0 13 12 1 0 0 0 0 14 13 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 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 37 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 23 22 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 41 1 0 0 0 0 25 10 1 0 0 0 0 25 27 1 0 0 0 0 26 25 1 0 0 0 0 26 45 1 0 0 0 0 27 50 1 0 0 0 0 27 48 1 0 0 0 0 28 14 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 52 1 0 0 0 0 30 56 1 0 0 0 0 30 28 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 38 23 1 0 0 0 0 40 23 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 47 26 1 0 0 0 0 49 27 1 0 0 0 0 51 28 1 0 0 0 0 53 29 1 0 0 0 0 55 30 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_12.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 2.2013 0.1831 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -0.9749 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -1.0445 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 0.0213 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 1.1693 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.2595 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 0.3397 0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -0.2799 -0.9031 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -0.0413 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -1.1449 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -0.8588 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 0.4308 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 1.4775 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.2889 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4566 -0.0931 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -0.8215 1.0895 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -0.7002 -1.0651 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 1.1174 0.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -0.5700 1.6026 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 0.6799 -1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -1.6892 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 0.6924 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2634 -0.0056 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 0.2993 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -2.6173 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -3.4355 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 -3.2736 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 2.5564 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 3.3297 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 3.4430 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -1.7959 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -1.9314 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 2.0002 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 2.1536 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -1.6839 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 2.4885 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 1.7745 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 0.3000 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2879 0.2450 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2016 -1.0962 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6518 0.8190 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8556 -0.7784 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9130 0.5558 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -2.6599 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -3.6331 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -2.9424 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -4.4100 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -2.7388 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -3.2831 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -4.3105 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 2.2846 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 2.6945 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 4.1901 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 3.7142 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 3.7863 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 4.3300 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 2.8991 -2.3888 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 31 1 0 0 0 0 3 2 1 0 0 0 0 3 32 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 7 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 35 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 13 12 1 0 0 0 0 13 36 1 0 0 0 0 14 13 2 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 8 2 0 0 0 0 22 37 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 38 1 0 0 0 0 24 43 1 0 0 0 0 24 22 1 0 0 0 0 25 10 1 0 0 0 0 25 27 1 0 0 0 0 26 25 1 0 0 0 0 26 45 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 14 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 52 1 0 0 0 0 30 55 1 0 0 0 0 30 28 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 47 26 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 53 29 1 0 0 0 0 56 30 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 2.1763 -0.2081 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.2965 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -1.2668 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -0.1676 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 0.9101 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 0.9015 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -0.3004 0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 0.4266 -0.8843 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.2440 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 1.3799 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 1.1339 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -0.1425 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -1.2253 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -1.0785 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -0.1178 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 0.5569 1.1009 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 -1.3544 0.0529 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 0.5041 -1.0558 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 0.5841 1.6315 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 1.8241 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -0.4995 -1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9505 -0.3380 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 -1.0009 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7152 -1.1277 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 2.8456 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 3.4252 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 3.7341 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.3757 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -3.1994 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -3.1971 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -2.1532 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -2.1076 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 1.7586 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 1.7322 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 1.9807 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -2.2301 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4037 0.6604 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 -0.4235 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1572 -1.0767 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -2.0143 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 -0.6418 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 -2.1474 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 -1.2021 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 2.8845 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 2.8394 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 4.4564 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 3.4344 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 3.2957 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 3.9331 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 4.7049 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -2.1388 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -2.6233 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -4.1068 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -3.5080 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -2.6096 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -3.5428 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -4.0855 0.8109 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 33 1 0 0 0 0 6 34 1 0 0 0 0 7 19 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 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 35 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 13 36 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 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 8 2 0 0 0 0 22 37 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 23 39 1 0 0 0 0 23 38 1 0 0 0 0 24 43 1 0 0 0 0 24 22 1 0 0 0 0 25 10 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 47 1 0 0 0 0 27 25 1 0 0 0 0 27 49 1 0 0 0 0 28 14 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 29 28 1 0 0 0 0 30 56 1 0 0 0 0 30 55 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 48 27 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 29 1 0 0 0 0 53 29 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 1.6838 -1.5797 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -1.7037 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.8559 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 0.0873 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 0.1803 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -0.6434 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -2.4766 -0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -2.0231 1.0574 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.4777 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.5603 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 0.6239 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 1.8561 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 1.8988 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 0.7691 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 1.0491 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 1.4175 -1.9762 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 2.1857 -0.0102 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 0.5254 -0.1890 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -2.5101 -1.4187 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -3.1167 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -1.8277 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 3.1173 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 2.9983 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 3.4875 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.8148 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -1.6027 -2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -2.2521 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 1.0111 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 1.1540 3.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 2.2306 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -2.4533 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -0.9423 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.9001 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.5782 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 0.5717 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 2.8568 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 3.9361 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 2.7670 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 3.9388 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 2.2074 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 3.6059 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 2.7171 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 4.4304 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6372 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -0.8427 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -1.3071 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -2.5420 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -2.4811 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -1.4770 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -3.1555 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.1511 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 0.2527 3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 1.3132 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 2.0095 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 2.1861 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 3.1847 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.2432 1.9283 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 31 1 0 0 0 0 3 2 1 0 0 0 0 3 32 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 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 14 1 0 0 0 0 13 36 1 0 0 0 0 14 28 1 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 20 8 2 0 0 0 0 22 12 1 0 0 0 0 22 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 24 22 1 0 0 0 0 25 44 1 0 0 0 0 25 27 1 0 0 0 0 25 10 1 0 0 0 0 26 25 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 56 1 0 0 0 0 30 28 1 0 0 0 0 30 57 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 35 11 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 47 26 1 0 0 0 0 49 27 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 55 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 1.5927 -1.6811 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -0.8132 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 0.0038 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -0.0277 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -0.9044 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -1.7460 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -2.5653 -0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -2.0280 1.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 -0.4991 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -0.6083 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 0.5788 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.8318 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.8956 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 0.7686 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 0.9329 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 0.4422 -0.1103 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 1.2344 -1.9615 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 2.1035 -0.0514 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -2.6784 -1.3076 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -3.1048 1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -1.7847 2.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 3.0836 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 4.0480 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 3.7938 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -1.8892 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -1.7821 -2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -2.2296 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.0318 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 1.2597 3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 2.2074 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -0.7937 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.6716 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -0.9444 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -2.4449 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 0.5158 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 2.8648 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 2.7603 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 3.5560 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 4.9139 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 4.4221 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 3.1199 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 4.1588 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 4.6573 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -2.7247 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -1.5546 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -2.7408 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -1.0160 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -2.3828 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -1.4361 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -3.1538 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.1560 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 0.3889 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 1.4329 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 2.1351 3.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 2.0990 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 3.1815 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 2.2321 1.9227 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 33 1 0 0 0 0 6 34 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 36 1 0 0 0 0 13 14 1 0 0 0 0 14 28 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 19 7 1 0 0 0 0 22 12 1 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 23 22 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 27 1 0 0 0 0 25 10 1 0 0 0 0 26 25 1 0 0 0 0 27 48 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 56 1 0 0 0 0 30 28 1 0 0 0 0 30 57 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 35 11 1 0 0 0 0 37 22 1 0 0 0 0 38 23 1 0 0 0 0 39 23 1 0 0 0 0 43 24 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 47 26 1 0 0 0 0 49 27 1 0 0 0 0 50 27 1 0 0 0 0 55 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 -1.7118 -1.5037 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -0.5683 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 0.2570 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 0.1685 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.7639 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.6125 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -2.4182 -0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -2.0003 1.0742 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -0.4769 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.7812 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 1.8900 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 1.8175 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.5760 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -0.5893 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 1.0287 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 1.3031 0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 2.2081 -1.3169 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 0.4246 -1.4925 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -2.4672 -1.3942 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.7867 2.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -3.1187 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 3.0570 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 3.4200 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 2.9050 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 1.0541 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 2.3003 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 1.1729 3.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -1.8580 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -2.3254 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -1.6530 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -0.5052 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 0.9809 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.8349 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -2.3521 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 2.8554 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 0.5005 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 3.8903 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 3.5619 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 4.3487 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 2.6351 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.6775 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 2.0989 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 3.8315 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 0.2153 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 3.2372 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.2559 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.3513 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 0.2552 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 2.0086 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 1.3501 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.6637 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -2.5472 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -3.2397 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -1.5704 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -1.3378 -3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -0.9103 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.6002 -3.0690 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 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 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 25 1 0 0 0 0 11 10 1 0 0 0 0 11 35 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 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 19 7 1 0 0 0 0 21 8 2 0 0 0 0 22 12 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 22 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 25 1 0 0 0 0 26 47 1 0 0 0 0 27 49 1 0 0 0 0 27 48 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 28 14 1 0 0 0 0 29 52 1 0 0 0 0 30 28 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 36 13 1 0 0 0 0 38 23 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 53 29 1 0 0 0 0 54 29 1 0 0 0 0 55 30 1 0 0 0 0 56 30 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 1.6422 -1.5869 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -1.6289 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -0.7837 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.0780 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 0.0988 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.7230 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -2.4936 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -2.0003 1.1367 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -0.5068 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -0.6659 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 0.4911 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 1.7611 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 1.8753 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.7813 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.9359 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 0.3183 -1.4490 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 2.1021 -1.3046 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 1.2366 0.4900 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -2.6277 -1.2796 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -3.1147 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -1.7213 2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 2.9791 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 3.9662 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 3.6796 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -1.9719 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -1.8729 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 -2.3705 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.0968 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 1.3021 3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 2.3098 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -2.3147 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -0.8030 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.7684 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -0.7110 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 0.3896 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 2.8591 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.6187 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 3.4796 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 4.8063 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 4.3771 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 2.9883 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 4.0817 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 4.5163 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -2.7774 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -1.1384 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -1.6054 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -2.8461 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -2.5171 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -1.6114 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -3.3122 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 0.2507 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 0.4083 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5107 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 2.1482 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 2.3860 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 2.2035 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 3.2600 1.5068 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 31 1 0 0 0 0 3 2 1 0 0 0 0 3 32 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 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 36 1 0 0 0 0 13 14 1 0 0 0 0 14 28 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 22 12 1 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 23 22 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 27 1 0 0 0 0 25 10 1 0 0 0 0 26 25 1 0 0 0 0 27 48 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 57 1 0 0 0 0 30 28 1 0 0 0 0 30 55 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 35 11 1 0 0 0 0 37 22 1 0 0 0 0 38 23 1 0 0 0 0 39 23 1 0 0 0 0 43 24 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 47 26 1 0 0 0 0 49 27 1 0 0 0 0 50 27 1 0 0 0 0 56 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_13.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 -1.6091 -1.4908 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -0.4186 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 0.4692 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 0.2691 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -0.8188 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -1.6978 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -2.3485 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -1.9880 1.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -0.5173 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 0.7672 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 1.8072 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 1.6424 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 0.3831 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.7194 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 1.2574 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0780 0.6717 -0.4424 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 2.2405 0.2354 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 1.8583 -1.8914 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -3.6523 0.0071 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -1.7002 2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -3.1126 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 2.7974 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 3.3162 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 3.9381 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1210 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 2.4537 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.1350 3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -2.0328 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -2.6304 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -1.8451 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.2962 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 1.2990 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -0.9751 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.5411 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.7882 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 0.2478 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 2.4069 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 2.5125 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 4.1019 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 3.7422 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 3.5776 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 4.3911 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 4.7280 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 0.3520 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 3.3286 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.4805 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 2.5657 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.1597 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 1.8880 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 1.3751 4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -2.7627 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -2.8328 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 -3.5764 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 -1.9557 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.4230 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -1.1941 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 -2.8187 -3.3644 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 33 1 0 0 0 0 6 34 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 10 2 0 0 0 0 9 8 1 0 0 0 0 10 25 1 0 0 0 0 11 10 1 0 0 0 0 11 35 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 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 12 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 23 40 1 0 0 0 0 24 22 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 25 1 0 0 0 0 26 47 1 0 0 0 0 27 49 1 0 0 0 0 27 48 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 28 14 1 0 0 0 0 29 52 1 0 0 0 0 30 28 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 36 13 1 0 0 0 0 37 22 1 0 0 0 0 39 23 1 0 0 0 0 41 24 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 53 29 1 0 0 0 0 54 29 1 0 0 0 0 55 30 1 0 0 0 0 56 30 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ g4_14.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 57 58 0 0 0 0 0 0 0 0999 V2000 -1.6526 -1.4164 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.2907 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.5970 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 0.3467 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -0.7901 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -1.6697 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -2.2744 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 -1.9443 1.1036 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -0.5168 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 0.7799 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.7815 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.5686 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.2986 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -0.7686 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 1.2677 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 2.5367 -0.9465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7982 0.8835 -1.6866 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7274 1.2949 0.4454 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -3.5873 -0.0200 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -1.6112 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -3.1031 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 2.6849 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 3.1992 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 3.8382 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 1.1789 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 2.5651 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 1.1120 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.1020 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -2.7371 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -1.9370 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -0.1244 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 1.4746 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -0.9763 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -2.5468 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 2.7711 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 0.1243 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 2.2577 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 2.3856 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 3.9554 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 3.6613 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.4808 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 4.3230 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 4.6018 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.4643 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 3.3903 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 2.6525 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.7103 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 0.1044 3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.8084 3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 1.3816 4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.8030 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -2.9201 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -3.6980 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -2.0959 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -1.4921 -3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.3158 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -2.9211 -3.3435 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 33 1 0 0 0 0 6 34 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 10 2 0 0 0 0 9 8 1 0 0 0 0 10 25 1 0 0 0 0 11 35 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 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 12 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 23 40 1 0 0 0 0 24 22 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 25 1 0 0 0 0 26 47 1 0 0 0 0 27 49 1 0 0 0 0 27 48 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 29 1 0 0 0 0 28 14 1 0 0 0 0 29 52 1 0 0 0 0 30 28 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 36 13 1 0 0 0 0 37 22 1 0 0 0 0 39 23 1 0 0 0 0 41 24 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 46 26 1 0 0 0 0 53 29 1 0 0 0 0 54 29 1 0 0 0 0 55 30 1 0 0 0 0 56 30 1 0 0 0 0 57 30 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_g4_6.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 56 57 0 0 0 0 0 0 0 0999 V2000 -2.2037 -0.0748 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 0.4240 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 0.4358 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 -0.0378 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 -0.5353 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -0.5556 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -0.1560 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 0.4115 -0.9669 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 0.0978 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -1.2550 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -1.5025 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.4856 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 0.8263 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 1.1634 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 0.0432 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -0.0216 -0.8242 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -0.9570 1.1444 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9220 1.2055 0.9624 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -0.4474 -2.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 1.8498 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -0.8067 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -0.3907 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -0.1818 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -2.4832 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -3.4162 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -3.2304 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 2.6516 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 3.3777 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 3.3574 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4616 0.7874 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 0.8075 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 -0.9072 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -0.9356 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -2.5329 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.6295 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -1.8976 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -0.8605 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 -0.6878 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 0.6954 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -0.5033 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 0.9133 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8785 -0.4764 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -2.1659 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 -3.8557 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.8795 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -4.2428 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -2.5744 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -3.5988 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -4.0949 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 2.7374 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 2.9424 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 4.4366 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 3.3214 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 2.8136 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 3.4869 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 4.3596 1.4383 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 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 32 1 0 0 0 0 6 5 1 0 0 0 0 6 33 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 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 13 12 1 0 0 0 0 13 35 1 0 0 0 0 14 27 1 0 0 0 0 14 13 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 19 8 2 0 0 0 0 20 8 2 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 38 1 0 0 0 0 22 37 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 21 1 0 0 0 0 24 10 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 48 1 0 0 0 0 26 24 1 0 0 0 0 27 50 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 28 27 1 0 0 0 0 29 56 1 0 0 0 0 29 54 1 0 0 0 0 30 2 1 0 0 0 0 31 3 1 0 0 0 0 36 21 1 0 0 0 0 40 23 1 0 0 0 0 43 24 1 0 0 0 0 46 25 1 0 0 0 0 47 26 1 0 0 0 0 49 26 1 0 0 0 0 51 28 1 0 0 0 0 53 28 1 0 0 0 0 55 29 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_g4_7.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 56 57 0 0 0 0 0 0 0 0999 V2000 2.1878 -0.0790 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.4012 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 0.3483 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -0.1729 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -0.6525 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.6088 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.1005 0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 0.5251 -0.9440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 0.2786 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.0528 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 -1.2379 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -0.1779 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 1.1025 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.3770 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -0.1630 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 -1.1809 1.1128 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -0.2642 -0.8638 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 0.9835 0.9137 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 1.9528 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -0.3277 -2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 -0.4058 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 -1.2476 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6875 -1.0313 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -2.3184 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -3.0010 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -3.2894 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 2.8380 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 3.5065 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 3.6501 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.8012 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 0.7056 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -1.0612 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.9740 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -2.2510 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 1.9310 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 0.5806 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 -0.7860 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 -1.3482 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -2.2569 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 -0.4178 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 -2.0328 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7551 -1.1272 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -2.0508 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -2.3224 -2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -3.8943 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -3.3142 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -2.7980 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -3.6889 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -4.1423 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 2.8623 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 2.9060 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 4.4825 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 3.6860 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.2346 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 3.6585 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 4.6891 -0.8993 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 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 32 1 0 0 0 0 6 5 1 0 0 0 0 6 33 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 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 35 1 0 0 0 0 14 27 1 0 0 0 0 14 13 2 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 19 8 2 0 0 0 0 20 8 2 0 0 0 0 21 36 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 22 37 1 0 0 0 0 23 42 1 0 0 0 0 23 21 1 0 0 0 0 24 10 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 24 1 0 0 0 0 26 48 1 0 0 0 0 26 47 1 0 0 0 0 27 50 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 28 51 1 0 0 0 0 29 56 1 0 0 0 0 29 27 1 0 0 0 0 30 2 1 0 0 0 0 31 3 1 0 0 0 0 39 22 1 0 0 0 0 40 23 1 0 0 0 0 41 23 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 45 25 1 0 0 0 0 49 26 1 0 0 0 0 53 28 1 0 0 0 0 54 29 1 0 0 0 0 55 29 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_g4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 56 57 0 0 0 0 0 0 0 0999 V2000 2.1869 -0.0275 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.5533 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -0.5870 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -0.0990 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 0.4237 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.4659 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -0.0604 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.5625 -0.9258 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 0.2871 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 1.3708 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 1.0736 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -0.2151 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -1.2600 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -1.0520 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -0.1910 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 0.8336 -0.3258 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -0.1823 1.6018 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 -1.3331 -0.2415 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.9957 -1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -0.2771 -2.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -0.4679 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 -1.3124 1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 -1.1067 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 2.8381 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 3.4925 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 3.6491 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -2.3031 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -2.9867 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -3.2804 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.9202 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.9819 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 0.8034 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 0.8715 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 1.8904 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -2.2792 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 0.5109 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 -0.8422 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 -1.4309 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -2.3146 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -0.4919 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -2.1015 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7333 -1.2209 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 2.8795 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 3.6547 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 2.8917 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 4.4756 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 3.2451 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 3.6404 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 4.6929 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -2.0186 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -2.3025 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -3.8692 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -3.3172 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -2.7882 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -3.6957 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -4.1223 0.4888 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 3 1 0 0 0 0 2 30 1 0 0 0 0 3 31 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 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 34 1 0 0 0 0 12 11 1 0 0 0 0 12 21 1 0 0 0 0 13 35 1 0 0 0 0 13 12 2 0 0 0 0 14 13 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 8 2 0 0 0 0 20 8 2 0 0 0 0 21 36 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 22 37 1 0 0 0 0 23 42 1 0 0 0 0 23 21 1 0 0 0 0 24 43 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 25 45 1 0 0 0 0 26 49 1 0 0 0 0 26 24 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 28 27 1 0 0 0 0 29 55 1 0 0 0 0 29 54 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 39 22 1 0 0 0 0 40 23 1 0 0 0 0 41 23 1 0 0 0 0 44 25 1 0 0 0 0 47 26 1 0 0 0 0 48 26 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 28 1 0 0 0 0 56 29 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_g4_9.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 56 57 0 0 0 0 0 0 0 0999 V2000 2.1229 -0.0009 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.6504 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 0.5769 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -0.1329 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -0.7808 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -0.7189 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.0251 -0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 0.8881 0.8473 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 0.4018 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.3668 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 0.8834 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -0.4682 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -1.3765 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -0.9827 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -0.2554 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9015 -0.3452 -1.6396 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 0.8002 0.2102 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -1.3645 0.2791 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 0.4198 2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 2.2976 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 -0.9276 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -1.6225 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 -1.8287 -2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 2.8883 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 3.6632 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 3.3606 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 -2.0914 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -3.1812 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -2.6824 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 1.1915 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 1.0755 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -1.3202 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.2039 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 1.6004 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -2.4338 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -0.0272 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -0.9712 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 -1.8900 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 -2.5447 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -1.3229 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -2.7576 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 -2.1008 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 3.1418 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 3.6260 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 3.2887 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 4.7192 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 3.1232 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 4.4464 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.8885 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -1.6740 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -2.7480 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -3.9204 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -3.7184 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.9050 2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -3.1431 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -3.4543 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 30 1 0 0 0 0 3 2 1 0 0 0 0 3 31 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 19 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 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 13 14 2 0 0 0 0 14 27 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 21 12 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 37 1 0 0 0 0 23 41 1 0 0 0 0 23 21 1 0 0 0 0 24 10 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 25 45 1 0 0 0 0 26 24 1 0 0 0 0 27 50 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 28 27 1 0 0 0 0 29 56 1 0 0 0 0 29 54 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 34 11 1 0 0 0 0 36 21 1 0 0 0 0 38 22 1 0 0 0 0 40 23 1 0 0 0 0 42 23 1 0 0 0 0 44 25 1 0 0 0 0 47 26 1 0 0 0 0 48 26 1 0 0 0 0 49 26 1 0 0 0 0 51 28 1 0 0 0 0 53 28 1 0 0 0 0 55 29 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_g4_11.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 56 57 0 0 0 0 0 0 0 0999 V2000 2.1520 -0.0012 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -0.6220 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.6215 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -0.0056 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 0.6091 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 0.6189 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -0.0771 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 0.7231 -0.9122 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.2061 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 1.1567 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 0.6542 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -0.7089 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -1.6018 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -1.1869 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -0.0604 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 1.0027 -0.2003 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -0.0899 1.6835 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.1691 -0.2032 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.1607 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 0.1726 -2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -1.2127 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 -0.7633 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 -0.7996 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 2.6832 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 3.2286 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 3.4027 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -2.2900 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.9830 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -3.3006 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -1.0842 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 -1.0871 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 1.0846 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 1.0863 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 1.3646 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -2.6666 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 -2.3101 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -1.0832 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7652 -1.1917 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 0.3276 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -1.1480 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 0.2901 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 -1.2248 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 2.9297 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.7960 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 4.3172 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 3.0041 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 2.9735 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 3.3803 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 4.4575 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -1.8524 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -2.2590 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -3.7500 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 -3.4718 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -2.7947 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -3.8574 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -4.0322 0.0483 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 3 1 0 0 0 0 2 30 1 0 0 0 0 3 31 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 8 19 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 21 1 0 0 0 0 13 35 1 0 0 0 0 13 12 2 0 0 0 0 14 13 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 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 21 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 40 1 0 0 0 0 24 10 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 46 1 0 0 0 0 26 24 1 0 0 0 0 26 48 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 28 27 1 0 0 0 0 29 55 1 0 0 0 0 29 54 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 36 21 1 0 0 0 0 37 22 1 0 0 0 0 39 22 1 0 0 0 0 43 24 1 0 0 0 0 45 25 1 0 0 0 0 47 26 1 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 28 1 0 0 0 0 56 29 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ h4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 41 0 0 0 0 0 0 0 0999 V2000 1.5677 0.0598 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -1.1562 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.1750 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.0046 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 1.2131 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 1.2472 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 0.1659 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -0.0158 0.9455 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.0949 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 1.3752 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 1.4625 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 0.3339 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 -0.9177 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.0677 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8325 -0.0147 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 0.9433 0.7118 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 -1.2031 0.3274 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 0.2007 -1.3263 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -0.9869 -1.3684 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -1.3354 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 1.1867 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 0.5578 -0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 -0.5464 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 2.6540 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -2.4803 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -2.0658 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -2.1126 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 2.1274 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 2.1789 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 2.4206 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 -1.8053 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 -0.1289 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 -1.2823 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3803 -1.0360 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 2.9656 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.5349 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 3.4513 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 -3.1837 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.7358 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -2.6183 1.6782 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 28 1 0 0 0 0 6 29 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 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 25 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 22 12 1 0 0 0 0 23 22 1 0 0 0 0 23 34 1 0 0 0 0 24 10 1 0 0 0 0 24 35 1 0 0 0 0 25 40 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 30 11 1 0 0 0 0 31 13 1 0 0 0 0 32 23 1 0 0 0 0 33 23 1 0 0 0 0 36 24 1 0 0 0 0 37 24 1 0 0 0 0 38 25 1 0 0 0 0 39 25 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ h4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 41 0 0 0 0 0 0 0 0999 V2000 1.5649 0.0636 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -1.1498 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 -1.1646 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 0.0167 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 1.2230 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 1.2531 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.1668 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.0143 0.9311 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0949 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 1.3747 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 1.4607 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.3313 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -0.9198 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -1.0684 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -0.0174 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -1.0052 -0.8160 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 1.1469 -0.4641 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -0.2292 1.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -0.9873 -1.3851 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.3332 1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 1.1891 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 0.5540 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2813 -0.5511 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.6544 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -2.4806 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.0598 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -2.0981 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 2.1413 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 2.1845 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 2.4185 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -1.8080 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 -0.1345 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -1.2864 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 -1.0412 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 2.9660 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 2.5364 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 3.4512 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -3.1848 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -2.7352 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.6180 1.6777 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 28 1 0 0 0 0 6 29 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 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 25 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 12 1 0 0 0 0 23 22 1 0 0 0 0 23 34 1 0 0 0 0 24 10 1 0 0 0 0 24 35 1 0 0 0 0 25 40 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 30 11 1 0 0 0 0 31 13 1 0 0 0 0 32 23 1 0 0 0 0 33 23 1 0 0 0 0 36 24 1 0 0 0 0 37 24 1 0 0 0 0 38 25 1 0 0 0 0 39 25 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ h4_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 41 0 0 0 0 0 0 0 0999 V2000 -1.1386 -1.3286 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -1.7308 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -0.9194 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 0.2715 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.6531 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.1380 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -2.2122 -0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.1110 0.5784 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -0.4744 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.5909 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 1.8444 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 2.0736 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 1.0188 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -0.2672 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 1.1691 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 2.1122 0.8151 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 1.8269 -1.2656 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 0.4804 0.2656 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -1.8839 -1.9157 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -2.2602 1.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -3.1295 0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 3.3424 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 3.6461 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 0.4784 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -1.3302 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -2.6670 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 -1.2250 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 1.5702 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.1490 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 2.6789 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 1.1753 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 4.7076 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 3.0635 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 3.4659 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 0.0895 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -0.1938 3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 1.4679 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.8561 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -2.0535 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -1.8979 -1.8683 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 26 1 0 0 0 0 3 27 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 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 11 10 1 0 0 0 0 11 30 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 19 7 1 0 0 0 0 21 8 2 0 0 0 0 22 12 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 22 1 0 0 0 0 24 37 1 0 0 0 0 24 36 1 0 0 0 0 25 39 1 0 0 0 0 25 14 1 0 0 0 0 28 5 1 0 0 0 0 29 6 1 0 0 0 0 31 13 1 0 0 0 0 34 23 1 0 0 0 0 35 24 1 0 0 0 0 38 25 1 0 0 0 0 40 25 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ h4_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 41 0 0 0 0 0 0 0 0999 V2000 1.0393 -1.4641 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.3528 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 0.4280 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.1149 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -0.9983 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -1.7993 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -2.3318 -0.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.0572 0.6826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -0.4143 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 0.6986 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 1.9663 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 2.1424 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 1.0301 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.2561 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 1.0033 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 0.3135 0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 1.6193 -1.3119 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 1.9790 0.7642 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -2.1220 -1.8027 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -3.0731 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -2.1120 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 3.3360 -0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 4.5106 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 0.6455 2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -1.3750 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 -0.1189 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 1.2831 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -1.2535 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -2.6768 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 2.8140 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 1.1922 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 5.3336 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 4.4614 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 4.6778 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.6616 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 0.0623 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.1871 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 -0.9447 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -2.0229 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 -2.0139 -0.6820 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 28 1 0 0 0 0 6 5 1 0 0 0 0 6 29 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 24 1 0 0 0 0 11 10 1 0 0 0 0 11 30 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 12 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 40 1 0 0 0 0 25 14 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 31 13 1 0 0 0 0 32 23 1 0 0 0 0 34 23 1 0 0 0 0 37 24 1 0 0 0 0 38 25 1 0 0 0 0 39 25 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ h4_8.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 41 0 0 0 0 0 0 0 0999 V2000 1.1360 -1.3170 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.1135 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.6816 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 0.2873 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -0.9196 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -1.7314 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -2.2023 -0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -2.1093 0.5812 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.4773 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 0.5936 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.8449 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 2.0665 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 1.0060 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.2780 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 1.1680 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 0.4458 -0.0604 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 2.0684 -1.1244 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 1.8669 1.0282 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -1.8653 -1.9160 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -3.1342 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -2.2522 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 3.3341 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 3.6306 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 0.4892 2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -1.3477 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.1830 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.6111 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -1.2353 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 -2.6776 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 2.6836 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 1.1564 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 4.6930 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 3.4427 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 3.0493 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 1.4809 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -0.1810 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 0.1020 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -0.8799 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 -1.9138 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -2.0715 -0.6230 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 28 1 0 0 0 0 6 5 1 0 0 0 0 6 29 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 24 1 0 0 0 0 11 10 1 0 0 0 0 11 30 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 12 1 0 0 0 0 23 32 1 0 0 0 0 23 34 1 0 0 0 0 23 22 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 40 1 0 0 0 0 25 14 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 31 13 1 0 0 0 0 33 23 1 0 0 0 0 37 24 1 0 0 0 0 38 25 1 0 0 0 0 39 25 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_h4_9.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -1.5021 -0.2450 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.2177 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -1.1987 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.2123 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 0.7535 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.7521 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -0.3922 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.6816 0.9246 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 0.2064 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -1.0926 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -1.4605 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -0.5837 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 0.6858 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 1.1073 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.1500 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 -1.3717 -0.6799 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4170 0.3658 0.6342 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 0.6301 -1.5054 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 2.0659 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 0.3195 2.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -1.0607 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 -0.2197 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 -2.1096 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 2.5092 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.9700 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -1.9453 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 1.5042 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 1.5060 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -2.4450 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 1.3770 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0203 -0.8023 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 0.0507 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3469 0.6941 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -1.7622 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -2.2988 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -3.0540 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.9530 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 2.5160 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 3.1537 0.0691 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 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 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 8 2 0 0 0 0 21 12 1 0 0 0 0 22 33 1 0 0 0 0 22 21 1 0 0 0 0 23 36 1 0 0 0 0 23 34 1 0 0 0 0 24 14 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 32 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_h4_6.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -1.5037 -0.1833 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -1.1291 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.1197 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -0.1699 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.7716 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 0.7793 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.3161 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 0.7580 0.8108 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 0.2261 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0767 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -1.4876 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -0.6483 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 0.6261 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 1.0893 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8213 -0.2013 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -0.6572 -1.5575 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3254 -1.0160 0.5856 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 1.0220 -0.1697 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 2.1304 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 0.4540 2.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 -1.1646 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 -0.3620 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -2.0538 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 2.4912 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -1.8495 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -1.8374 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.5037 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 1.5134 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -2.4766 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 1.2885 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 -0.9703 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -0.1018 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 0.5573 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -1.6756 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -2.2333 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -3.0092 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 2.9038 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 2.5057 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 3.1580 -0.0171 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 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 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 8 2 0 0 0 0 21 12 1 0 0 0 0 22 33 1 0 0 0 0 22 21 1 0 0 0 0 23 36 1 0 0 0 0 23 34 1 0 0 0 0 24 14 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 32 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_h4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.4797 -0.2094 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.2789 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -1.3083 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.2749 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 0.7886 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.8369 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -0.3196 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 0.8582 0.8370 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 0.4168 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 1.2926 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 0.8990 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -0.3125 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -1.1652 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.8176 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -0.3341 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -1.0089 -1.4515 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 0.8992 -0.4048 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -0.9605 0.7193 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 0.5792 2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.2025 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 -0.5679 -1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 -1.7801 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 2.6276 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -1.8056 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -2.0625 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 -2.1213 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 1.5845 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.6699 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 1.5402 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -2.1129 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8819 -1.7651 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 -2.6564 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0044 -1.8394 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 3.3386 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 2.5330 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 3.0513 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -2.7268 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -2.0577 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -1.3972 2.5621 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 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 30 1 0 0 0 0 13 14 1 0 0 0 0 14 24 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 22 1 0 0 0 0 21 12 1 0 0 0 0 22 33 1 0 0 0 0 23 10 1 0 0 0 0 23 34 1 0 0 0 0 24 37 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 29 11 1 0 0 0 0 31 22 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 38 24 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ r_h4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.4797 -0.2339 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 0.8145 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.7588 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -0.3150 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -1.3530 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.3162 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -0.3382 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 0.8513 0.8590 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 0.4175 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 1.2923 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.9049 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -0.2995 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -1.1514 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -0.8099 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -0.3219 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 0.3141 0.6210 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 -1.5790 -0.4514 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 0.3001 -1.5360 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 0.5791 2.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 2.1908 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2507 -0.5492 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 -1.7545 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 2.6200 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.7968 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 1.6527 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5496 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -2.1821 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -2.1060 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 1.5455 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -2.0937 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3395 -2.6369 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 -1.8054 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 -1.7361 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 3.0434 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 3.3358 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 2.5152 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -2.7134 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -2.0582 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.3828 2.5829 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 25 1 0 0 0 0 3 2 1 0 0 0 0 3 26 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 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 30 1 0 0 0 0 13 14 1 0 0 0 0 14 24 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 22 1 0 0 0 0 21 12 1 0 0 0 0 22 32 1 0 0 0 0 23 10 1 0 0 0 0 23 35 1 0 0 0 0 24 37 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 29 11 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 36 23 1 0 0 0 0 38 24 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ i4_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -1.2682 0.0780 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 1.2665 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 1.2488 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 0.0560 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.1250 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -1.1232 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 0.1661 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.1119 0.8974 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -0.0009 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.2836 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 1.3640 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.2395 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -1.0063 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -1.1717 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 0.0552 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 1.0099 0.7874 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 0.2903 -1.2565 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -1.1321 0.3803 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.9581 -1.4533 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.0579 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.4535 1.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 2.5723 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -2.5887 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 0.3706 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 2.1861 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 2.1636 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -2.0508 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.0340 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 2.3438 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -1.8944 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 3.3793 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 2.4898 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 2.8496 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -2.8186 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -3.2873 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -2.7631 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -0.5169 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 0.4981 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 1.2433 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 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 20 2 0 0 0 0 9 8 1 0 0 0 0 10 22 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 23 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 19 7 1 0 0 0 0 22 33 1 0 0 0 0 23 36 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 29 11 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 34 23 1 0 0 0 0 35 23 1 0 0 0 0 38 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ i4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 0.7808 -1.3336 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -0.2101 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 0.4429 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.0089 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -1.1327 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -1.8077 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -2.0780 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -1.7289 0.6440 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -0.0128 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 1.0188 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 2.3333 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 2.6551 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 1.6113 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 0.2693 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 0.7422 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.0723 0.2390 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 1.3582 -1.2782 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 1.7039 0.8136 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.7562 -1.8447 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -2.6311 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -1.8960 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.8309 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -0.7527 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 4.0859 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 0.1308 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.3059 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -1.4952 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -2.6928 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 3.1327 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 1.8413 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 1.8114 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 0.2590 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 0.2965 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.4484 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -1.3564 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.2335 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 4.2478 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 4.3538 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 4.7833 -0.0555 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 22 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 31 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 23 14 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 30 13 1 0 0 0 0 33 22 1 0 0 0 0 34 23 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) > B3LYP $$$$ i4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -0.7904 -1.3088 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -0.1686 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 0.4975 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.0435 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 -1.0952 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -1.7831 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -2.0640 -0.6084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -1.7366 0.6312 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.0241 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 0.2541 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 1.5937 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 2.6387 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 2.3207 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.0090 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 0.7422 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 0.6056 1.0889 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 2.0661 -0.3902 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 0.2478 -1.0259 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -1.7362 -1.8512 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 -1.9044 1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -2.6475 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.7704 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 0.8245 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 4.0665 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 0.1785 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.3820 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -1.4499 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -2.6749 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 1.8208 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 3.1212 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.2528 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -1.3847 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -1.4560 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 0.2415 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.8058 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 0.3031 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 4.7707 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 4.3228 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 4.2307 -1.2489 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 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 23 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 21 8 2 0 0 0 0 22 32 1 0 0 0 0 22 10 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 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 33 22 1 0 0 0 0 36 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) > B3LYP $$$$ r_i4_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 38 39 0 0 0 0 0 0 0 0999 V2000 1.1923 -0.2203 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.1384 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -1.1313 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.2128 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 0.6965 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 0.7061 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -0.3430 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.7040 0.7616 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 0.2000 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 1.0945 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 0.6398 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -0.6333 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -1.4882 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -1.1049 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -0.1588 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 0.2484 0.8692 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -1.3636 -0.5982 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 0.7065 -1.2497 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 0.3478 2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 2.0900 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 2.5031 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -2.1137 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7137 -1.0687 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.8379 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -1.8351 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.3934 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 1.4121 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 1.3163 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 -2.4905 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 2.9342 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 3.1495 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 2.5274 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -2.2866 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -1.7719 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -3.0676 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -2.1344 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4237 -0.9092 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0806 -0.5038 -1.8595 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 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 22 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 10 1 0 0 0 0 21 31 1 0 0 0 0 22 35 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 30 21 1 0 0 0 0 32 21 1 0 0 0 0 33 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 $$$$ r_i4_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 38 39 0 0 0 0 0 0 0 0999 V2000 -1.1922 -0.1604 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.0595 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -1.0540 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -0.1547 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.7407 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 0.7511 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -0.2822 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 0.7557 0.6980 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.2019 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -1.1122 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -1.5346 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -0.7087 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 0.5753 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 1.0682 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -0.1945 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 1.0129 0.0448 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -0.5924 -1.4299 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -1.0608 0.6924 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 2.1373 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 0.4350 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -2.0907 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.4840 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -1.1867 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -1.7408 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 -1.7358 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 1.4341 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 1.4466 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -2.5444 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 1.2299 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 -3.0557 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -1.7298 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -2.2489 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 3.1394 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 2.8909 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.5281 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 -0.6231 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 -1.0639 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -2.2493 -1.1367 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 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 20 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 21 1 0 0 0 0 11 28 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 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 19 8 2 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 14 1 0 0 0 0 22 33 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 29 13 1 0 0 0 0 32 21 1 0 0 0 0 34 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 $$$$ AH_4.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -0.2417 -1.1479 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -1.3013 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -0.7833 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -0.1360 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 -0.0014 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -0.4943 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.6982 0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -1.4194 -0.2249 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 0.3483 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.1872 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 2.5618 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 3.0816 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 2.2296 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 0.8538 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 0.4547 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 0.5965 1.0876 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 1.6839 -0.6308 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -0.3086 -0.8964 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.7056 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -2.0952 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.7665 -1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -1.8319 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -0.9081 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 0.4930 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -0.3752 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 0.7674 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 3.2250 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 4.1527 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 2.6346 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 0.1751 1.4807 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 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 17 15 1 0 0 0 0 18 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 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) > B3LYP $$$$ AH_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.2438 -1.1581 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.5690 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.0779 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.1458 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.7277 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -1.2474 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -1.7071 -0.7468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -1.4151 0.2302 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 0.3532 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 1.1947 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 2.5695 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 3.0870 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 2.2324 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 0.8565 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 0.4539 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 1.7863 0.3027 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -0.0989 1.1162 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 0.2974 -1.0239 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -1.7428 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -2.0923 -0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -1.7540 1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.5010 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 0.3634 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.8005 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -1.7312 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.7767 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 3.2346 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 4.1582 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 2.6357 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 0.1762 -1.5147 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 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 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 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 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ AH_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.2515 -1.1173 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -1.2481 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.7093 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -0.0623 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 0.0516 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -0.4607 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.6857 0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.4305 -0.2151 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 0.3324 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 0.8301 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 2.2026 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 3.0593 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 2.5472 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.1759 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 0.4519 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 1.5263 0.7179 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -0.4828 0.2448 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.8186 -1.3454 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -1.7012 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -1.7772 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -2.1194 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -1.7727 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.8039 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.5588 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -0.3497 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 0.1477 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 2.6013 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 4.1277 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 3.2136 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 0.7616 -1.8723 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 17 1 0 0 0 0 15 16 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) > B3LYP $$$$ AH_7.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.4587 -0.9207 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.3184 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.8049 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.0779 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -1.1529 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -1.6534 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.4291 -0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -1.3718 0.4973 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 0.1402 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 0.2531 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 1.4163 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 2.4444 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 2.3125 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 1.1524 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 0.6400 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 -0.3344 0.1702 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 1.3497 -1.0728 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 1.4756 1.0837 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -2.3398 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -2.5169 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -1.2180 1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 0.9013 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.7592 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -1.7298 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -2.6203 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -0.5552 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 1.5198 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 3.3486 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 3.1085 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 1.0224 1.9977 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 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 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 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) > B3LYP $$$$ AH_8.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 0.4570 -0.9125 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -1.6314 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -1.1193 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 0.1113 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 0.8258 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 0.3280 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -1.4328 -0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 -1.3648 0.5195 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.1360 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 1.1619 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 2.3131 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.4231 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 1.3814 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 0.2269 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 0.6342 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 1.9866 0.0460 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.2201 1.2032 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 0.2175 -0.9482 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -2.3481 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -2.5202 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.1872 1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -2.5937 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -1.6798 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 1.7872 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 0.9054 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 1.0491 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 3.1197 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 3.3205 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 1.4678 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.5917 -1.8793 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 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 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 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 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ AH_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -0.6055 -0.1185 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.0370 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 -0.9594 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 0.0208 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 0.9287 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 0.8731 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.1611 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -0.3751 -0.8645 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 0.0045 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -1.0214 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -0.7150 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 0.5980 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 1.6165 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.3256 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 0.1420 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 1.0113 1.0655 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.5926 -1.0650 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -1.0412 0.3689 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.8571 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.7823 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 0.6766 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -1.8171 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -1.6741 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 1.6887 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 1.5828 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -2.0315 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 -1.5018 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 0.8317 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 2.6378 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 2.1049 0.0810 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 7 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 4 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 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 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ BH_5.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.0463 -1.0505 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.7584 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -1.1234 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 0.2211 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.9270 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 0.3035 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -1.6951 -0.5569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -1.6787 0.6611 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -0.2560 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.2643 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 0.8225 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 1.8947 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 1.8548 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.7997 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 0.9224 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 0.0712 0.1694 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 1.5079 -1.3042 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 1.9025 0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -2.6556 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -2.9187 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -1.4549 1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.8972 2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -1.3721 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 3.0608 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 -2.8116 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -1.6805 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.9718 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.8677 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 0.8236 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 2.6720 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 1.8141 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 0.0477 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 0.9160 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 -1.1461 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -2.3356 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 -1.4820 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 3.6854 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 3.6986 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 2.7212 -1.3596 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 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 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 31 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 23 10 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 33 22 1 0 0 0 0 34 23 1 0 0 0 0 36 23 1 0 0 0 0 38 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) > B3LYP $$$$ BH_6.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.0437 -1.0460 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -1.7502 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.1076 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.2420 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 0.9443 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 0.3129 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -1.6992 -0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -1.6634 0.6897 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -0.2537 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -0.2898 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 0.7870 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 1.8756 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.8632 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 0.8196 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 0.9161 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 0.4034 -0.9861 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 2.2453 -0.3622 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 0.7730 1.1177 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -2.6651 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 -2.9112 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -1.4114 1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 0.9478 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -1.4171 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 3.0301 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -2.8044 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 -1.6583 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 1.9966 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 0.8765 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 0.7670 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 2.6938 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 1.8734 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.1107 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 0.9694 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -1.2097 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -2.3732 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -1.5307 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 3.6695 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 3.6564 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 2.6776 -1.3778 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 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 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 23 10 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 33 22 1 0 0 0 0 34 23 1 0 0 0 0 36 23 1 0 0 0 0 38 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) > B3LYP $$$$ BH_2.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -0.8280 -1.3734 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -0.9582 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.2725 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.0113 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -0.4443 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -1.1122 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.0882 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.8961 0.2334 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -0.1454 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.4015 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 1.7416 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 2.5468 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 1.9654 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 0.6278 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 0.7725 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3190 2.1046 -0.0061 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 0.4197 -0.7577 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 0.5996 1.3772 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.3928 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.2022 1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -2.7159 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 0.1428 2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -0.3622 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 4.0006 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -1.1962 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 0.0419 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -0.2593 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 -1.4456 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 2.1643 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 2.5688 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -0.7472 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 0.9368 3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.1226 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -1.3624 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.1817 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -0.4539 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 4.3829 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 4.1546 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 4.6184 -0.5284 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 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 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 19 7 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 33 1 0 0 0 0 22 32 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 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 11 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 38 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) > B3LYP $$$$ BH_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -0.8361 -1.3376 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.9231 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -0.2171 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 0.0683 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -0.3621 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.0501 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -2.0709 -0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.9016 0.2383 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -0.1590 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 0.3822 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 1.7156 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 2.5197 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 1.9438 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.6130 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 0.7733 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 1.4147 -0.9793 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -0.0853 0.4790 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 1.6915 1.1315 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -2.3742 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.2012 1.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -2.7378 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.1333 2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -0.3807 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 3.9668 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -1.1718 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.1088 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -0.1453 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -1.3726 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 2.1337 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 2.5461 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.7654 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 0.9238 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.1154 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.1530 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -0.4537 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -1.3885 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 4.3419 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 4.1082 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 4.5994 -0.5285 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 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 30 1 0 0 0 0 14 22 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 19 7 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 33 1 0 0 0 0 22 32 1 0 0 0 0 23 36 1 0 0 0 0 23 10 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 11 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 38 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) > B3LYP $$$$ BH_10.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 -1.2382 0.0264 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -0.6551 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 -0.6848 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 -0.0612 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 0.6097 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 0.6646 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 0.0214 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.5881 0.8932 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 0.1371 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 1.1368 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 0.7070 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -0.6376 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -1.5922 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -1.2445 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 -0.1667 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -1.2859 -0.8726 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0280 -0.2181 1.0169 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 0.8809 -0.8651 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 0.5114 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 2.0448 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -0.2339 2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -2.3674 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 2.6347 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -1.0588 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -1.1449 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 -1.2023 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 1.1064 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 1.2075 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 1.4635 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -2.6481 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -3.3293 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -2.3579 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -2.2849 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 3.1475 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 2.9501 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 2.9804 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 -1.7485 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -1.5809 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 -0.1982 -1.3676 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 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 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 32 1 0 0 0 0 23 35 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 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 36 23 1 0 0 0 0 38 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) > B3LYP $$$$ BH_9.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 39 40 0 0 0 0 0 0 0 0999 V2000 1.2358 -0.0053 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.7174 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -0.7612 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -0.1232 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.5759 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 0.6440 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 0.0043 -0.4471 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 0.5607 0.8898 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 0.1364 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -1.2402 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 -1.5672 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 -0.5974 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 0.7414 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 1.1509 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -0.1426 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 -0.0069 -1.4491 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.8642 0.5395 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 -1.2947 0.3087 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 0.5125 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -0.2824 2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 2.0142 1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 2.6448 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.3783 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6834 -0.9968 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -1.2247 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -1.3143 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 1.0711 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.2011 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 -2.6191 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 1.5095 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 2.9914 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 3.1721 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 2.9417 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -3.3314 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -2.3886 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.2967 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 -0.1242 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -1.5414 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1949 -1.6597 -0.4921 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 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 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 22 33 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 27 5 1 0 0 0 0 28 6 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 32 22 1 0 0 0 0 34 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ CH_1.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 -2.5348 -0.3950 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -0.4696 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 0.1823 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 0.8909 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 0.9492 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.3026 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -0.0941 1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 1.1436 0.2845 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.4023 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 0.7521 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 0.1933 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -0.6984 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.0350 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -0.4826 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.0525 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 1.4430 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 2.1480 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.2463 0.3385 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -2.1783 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -1.6551 -0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -1.0414 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 0.1305 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 1.3965 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 1.4977 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 0.3430 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 1.4538 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 0.4579 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -1.1320 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -1.7284 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -0.7404 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 21 1 0 0 0 0 3 2 1 0 0 0 0 3 22 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 15 1 0 0 0 0 8 7 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 7 1 0 0 0 0 18 19 2 0 0 0 0 20 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 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) > B3LYP $$$$ CH_3.log OpenBabel04281815093D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 30 31 0 0 0 0 0 0 0 0999 V2000 2.3324 0.1198 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -0.2674 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 0.7220 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 2.0696 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 2.4402 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 1.4642 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.1357 0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -1.4183 0.5777 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 0.2033 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 1.0888 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 2.3413 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 2.6895 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 1.7878 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 0.5290 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -1.7065 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -2.3322 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -1.7400 1.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.1416 -0.6569 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.6408 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -2.4200 -0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -1.3201 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 0.4379 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 2.8357 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 3.4902 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 1.7338 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.7915 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 3.0413 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 3.6660 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 2.0600 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -0.1861 -1.9444 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 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 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 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) > B3LYP $$$$