0 0 2 C39, B3LYP/6-31G** opt, HF/6-31G* RESP, UR, 5/2-08 molecule.res C39 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N20 nh M 3 2 1 1.540 111.208 180.000 -0.94136 5 H201 hn E 4 3 2 1.011 24.580 -149.714 0.45667 6 H202 hn E 4 3 2 1.009 95.458 5.540 0.45667 7 C19 ce M 4 3 2 1.331 142.221 164.566 0.95811 8 N21 nh B 7 4 3 1.330 120.051 14.307 -0.94136 9 H211 hn E 8 7 4 1.010 122.574 -6.412 0.45667 10 H212 hn E 8 7 4 1.013 119.841 170.541 0.45667 11 C17 ca M 7 4 3 1.463 120.498 -166.310 -0.26314 12 C18 ca S 11 7 4 1.405 119.031 149.094 -0.17940 13 H18 ha E 12 11 7 1.083 119.600 -6.429 0.11931 14 C16 ca M 11 7 4 1.406 120.906 -33.715 -0.07603 15 H16 ha E 14 11 7 1.086 120.942 0.189 0.13594 16 C15 ca M 14 11 7 1.391 119.059 -176.177 -0.15153 17 H15 ha E 16 14 11 1.085 119.622 179.254 0.16775 18 C14 ca M 16 14 11 1.398 120.580 1.218 -0.09979 19 H14 ha E 18 16 14 1.086 120.659 176.344 0.17786 20 C11 ca M 18 16 14 1.404 120.866 -1.714 0.27234 21 C10 c3 M 20 18 16 1.524 121.457 176.576 -0.39647 22 H101 h1 E 21 20 18 1.093 110.427 147.792 0.17808 23 H102 h1 E 21 20 18 1.087 110.441 27.522 0.17808 24 N7 na M 21 20 18 1.466 111.017 -92.566 0.11474 25 C3 ca M 24 21 20 1.385 123.582 -77.860 0.13969 26 C2 ca M 25 24 21 1.406 130.287 -12.014 -0.37376 27 H2 ha E 26 25 24 1.085 122.189 -5.346 0.19123 28 C1 ca M 26 25 24 1.393 117.129 -179.804 -0.07873 29 H1 ha E 28 26 25 1.086 119.226 177.888 0.15640 30 C6 ca M 28 26 25 1.405 122.193 -0.338 -0.39585 31 H6 ha E 30 28 26 1.084 120.855 179.651 0.22506 32 C5 ca M 30 28 26 1.391 120.488 1.602 0.46287 33 O5 oh S 32 30 28 1.359 118.103 178.722 -0.62604 34 H5 ho E 33 32 30 0.966 110.253 -176.988 0.46414 35 C4 ca M 32 30 28 1.413 119.103 -1.250 -0.10113 36 C9 cd M 35 32 30 1.428 133.892 179.229 -0.29464 37 H9 ha E 36 35 32 1.082 127.515 1.570 0.18650 38 C8 cc M 36 35 32 1.377 107.634 179.948 -0.21171 39 C31 c M 38 36 35 1.489 128.364 179.452 0.80827 40 O49 o E 39 38 36 1.240 122.699 155.148 -0.59739 41 N32 n M 39 38 36 1.356 114.826 -24.373 -0.68102 42 H32 hn E 41 39 38 1.009 119.072 -10.891 0.36227 43 C33 c3 M 41 39 38 1.466 122.765 179.972 0.21570 44 H331 h1 E 43 41 39 1.097 109.770 -94.969 0.03947 45 H332 h1 E 43 41 39 1.094 106.512 20.521 0.03947 46 C34 ca M 43 41 39 1.513 111.349 142.786 0.09053 47 C41 ca S 46 43 41 1.402 119.940 121.982 -0.40251 48 H41 ha E 47 46 43 1.084 119.087 -0.789 0.18358 49 C37 ca M 46 43 41 1.397 120.764 -57.957 -0.34687 50 H37 ha E 49 46 43 1.086 120.110 -0.264 0.18504 51 C38 ca M 49 46 43 1.394 120.001 -179.535 -0.10126 52 H38 ha E 51 49 46 1.085 121.270 179.876 0.15869 53 C39 ca M 51 49 46 1.393 121.162 -0.286 0.14881 54 O39 os S 53 51 49 1.368 118.565 -176.462 -0.38519 55 C42 c3 3 54 53 51 1.434 116.813 -117.389 0.04309 56 H421 h1 E 55 54 53 1.092 105.829 176.228 0.06339 57 H422 h1 E 55 54 53 1.092 111.609 -64.559 0.06339 58 H423 h1 E 55 54 53 1.097 110.672 57.969 0.06339 59 C40 ca M 53 51 49 1.415 119.213 -0.228 0.30712 60 O40 os M 59 53 51 1.362 116.160 -178.404 -0.26766 61 C43 c3 M 60 59 53 1.420 118.575 179.471 -0.09084 62 H431 h1 E 61 60 59 1.090 105.898 -179.869 0.09223 63 H432 h1 E 61 60 59 1.097 111.502 -61.256 0.09223 64 H433 h1 E 61 60 59 1.097 111.641 61.273 0.09223 LOOP C11 C18 C8 N7 C4 C3 C40 C41 IMPROPER C17 N20 C19 N21 C18 C16 C17 C19 C17 C11 C18 H18 C17 C15 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C18 C11 C14 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H6 C6 C4 C5 O5 C3 C5 C4 C9 C4 C8 C9 H9 C31 C9 C8 N7 C8 N32 C31 O49 C33 C41 C34 C37 C34 C40 C41 H41 C34 C38 C37 H37 C37 C39 C38 H38 C38 C40 C39 O39 C41 C39 C40 O40 DONE STOP 0 0 2 C47, B3LYP/6-31G** opt, HF/6-31G* RESP, UR, 5/2-08 molecule.res C47 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N20 nh M 3 2 1 1.540 111.208 180.000 -0.92269 5 H201 hn E 4 3 2 1.011 174.131 -99.462 0.45923 6 H202 hn E 4 3 2 1.010 64.810 13.215 0.45923 7 C19 ce M 4 3 2 1.328 54.989 -169.620 0.92583 8 N21 nh B 7 4 3 1.330 120.267 166.941 -0.92269 9 H211 hn E 8 7 4 1.011 122.670 -5.426 0.45923 10 H212 hn E 8 7 4 1.010 119.534 168.736 0.45923 11 C17 ca M 7 4 3 1.468 120.183 -13.258 -0.24455 12 C18 ca S 11 7 4 1.407 119.816 144.375 -0.18747 13 H18 ha E 12 11 7 1.087 119.694 -4.764 0.13610 14 C16 ca M 11 7 4 1.405 120.028 -36.746 -0.06936 15 H16 ha E 14 11 7 1.085 120.772 -1.472 0.13923 16 C15 ca M 14 11 7 1.392 119.190 -178.452 -0.15313 17 H15 ha E 16 14 11 1.084 119.633 179.420 0.17115 18 C14 ca M 16 14 11 1.396 120.370 0.130 -0.08961 19 H14 ha E 18 16 14 1.086 120.510 179.966 0.16446 20 C11 ca M 18 16 14 1.404 121.054 -0.356 0.23735 21 C10 c3 M 20 18 16 1.525 120.432 179.542 -0.35223 22 H101 h1 E 21 20 18 1.094 110.071 159.712 0.16526 23 H102 h1 E 21 20 18 1.087 109.792 40.488 0.16526 24 N7 na M 21 20 18 1.465 112.557 -79.938 0.10972 25 C3 ca M 24 21 20 1.383 123.583 -78.673 0.15708 26 C2 ca M 25 24 21 1.405 130.032 -7.594 -0.40613 27 H2 ha E 26 25 24 1.084 122.081 -2.200 0.19065 28 C1 ca M 26 25 24 1.387 117.097 -179.129 -0.02056 29 H1 ha E 28 26 25 1.086 119.429 178.714 0.14544 30 C6 ca M 28 26 25 1.412 121.823 -0.385 -0.34625 31 H6 ha E 30 28 26 1.086 118.843 -179.858 0.19052 32 C5 ca M 30 28 26 1.388 121.954 1.202 0.23877 33 C50 c3 3 32 30 28 1.506 122.179 178.814 -0.37385 34 H501 hc E 33 32 30 1.096 111.276 -118.882 0.12004 35 H502 hc E 33 32 30 1.092 111.276 1.213 0.12004 36 H503 hc E 33 32 30 1.096 111.394 121.548 0.12004 37 C4 ca M 32 30 28 1.417 116.999 -0.624 -0.01678 38 C9 cd M 37 32 30 1.423 132.925 178.435 -0.23973 39 H9 ha E 38 37 32 1.081 126.099 2.537 0.18588 40 C8 cc M 38 37 32 1.383 108.020 -179.421 -0.32289 41 C31 c M 40 38 37 1.474 127.849 178.673 0.87655 42 O49 o E 41 40 38 1.240 124.099 160.059 -0.58329 43 N32 n M 41 40 38 1.371 115.149 -19.630 -0.71649 44 H32 hn E 43 41 40 1.009 118.874 -9.789 0.38217 45 C33 c3 M 43 41 40 1.455 122.036 169.234 0.08918 46 H331 h1 E 45 43 41 1.094 108.819 -138.043 0.08504 47 H332 h1 E 45 43 41 1.094 106.649 -22.005 0.08504 48 C34 ca M 45 43 41 1.522 114.488 98.482 0.09398 49 C41 ca S 48 45 43 1.394 120.966 125.757 -0.14721 50 H41 ha E 49 48 45 1.088 119.361 0.351 0.12540 51 C37 ca M 48 45 43 1.404 120.205 -56.722 -0.09155 52 H37 ha E 51 48 45 1.086 118.638 1.351 0.15275 53 C38 ca M 51 48 45 1.394 121.004 -177.533 -0.10582 54 H38 ha E 53 51 48 1.085 120.090 -179.367 0.16329 55 C39 ca M 53 51 48 1.394 120.277 0.556 -0.09467 56 H39 ha E 55 53 51 1.085 119.802 -177.790 0.14420 57 C40 ca M 55 53 51 1.404 119.391 -0.506 -0.23160 58 C42 ce M 57 55 53 1.469 119.838 179.631 0.92811 59 N44 nh B 58 57 55 1.328 119.826 -35.995 -0.93804 60 H441 hn E 59 58 57 1.012 122.695 173.886 0.46730 61 H442 hn E 59 58 57 1.010 119.870 -10.271 0.46730 62 N43 nh M 58 57 55 1.329 120.056 144.128 -0.93804 63 H431 hn E 62 58 57 1.011 122.699 174.244 0.46730 64 H432 hn E 62 58 57 1.009 119.741 -10.924 0.46730 LOOP C11 C18 C8 N7 C4 C3 C40 C41 IMPROPER C17 N20 C19 N21 C18 C16 C17 C19 C17 C11 C18 H18 C17 C15 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C18 C11 C14 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H6 C50 C6 C5 C4 C3 C5 C4 C9 C4 C8 C9 H9 C31 C9 C8 N7 C8 N32 C31 O49 C33 C41 C34 C37 C34 C40 C41 H41 C34 C38 C37 H37 C37 C39 C38 H38 C38 C40 C39 H39 C41 C39 C40 C42 C40 N44 C42 N43 DONE STOP 0 0 2 This is a remark line molecule.res C49 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N2 nh M 3 2 1 1.540 111.208 180.000 -0.94822 5 H11 hn E 4 3 2 1.011 167.970 139.812 0.46668 6 H12 hn E 4 3 2 1.010 72.534 -6.380 0.46668 7 C16 ce M 4 3 2 1.330 48.500 -173.310 0.94971 8 N3 nh B 7 4 3 1.329 120.149 -175.644 -0.94822 9 H13 hn E 8 7 4 1.012 122.577 -5.659 0.46668 10 H14 hn E 8 7 4 1.011 119.886 170.292 0.46668 11 C14 ca M 7 4 3 1.467 120.191 4.020 -0.24835 12 C15 ca S 11 7 4 1.405 119.478 146.984 -0.14406 13 H10 ha E 12 11 7 1.084 119.720 -4.510 0.11131 14 C13 ca M 11 7 4 1.406 120.453 -34.248 -0.09128 15 H9 ha E 14 11 7 1.086 120.863 -1.267 0.14250 16 C12 ca M 14 11 7 1.391 119.182 -178.049 -0.12916 17 H8 ha E 16 14 11 1.085 119.634 179.231 0.16833 18 C11 ca M 16 14 11 1.397 120.480 0.468 -0.12756 19 H7 ha E 18 16 14 1.085 120.350 177.835 0.16983 20 C10 ca M 18 16 14 1.403 120.950 -0.888 0.23874 21 C9 c3 M 20 18 16 1.526 121.006 178.550 -0.29797 22 H5 h1 E 21 20 18 1.093 110.273 143.001 0.14521 23 H6 h1 E 21 20 18 1.086 110.070 23.441 0.14521 24 N1 na M 21 20 18 1.466 112.090 -97.163 0.07433 25 C3 ca M 24 21 20 1.388 123.363 -79.283 -0.00786 26 C2 ca M 25 24 21 1.404 130.667 -14.786 -0.23647 27 H2 ha E 26 25 24 1.085 122.107 -2.755 0.19483 28 C1 ca M 26 25 24 1.386 118.203 -179.461 -0.33221 29 H1 ha E 28 26 25 1.087 119.227 179.108 0.19626 30 C6 ca M 28 26 25 1.425 122.253 0.379 0.52890 31 N7 nh B 30 28 26 1.391 119.104 -176.432 -0.96709 32 H26 hn E 31 30 28 1.011 115.806 -163.269 0.39940 33 H27 hn E 31 30 28 1.011 116.088 -28.899 0.39940 34 C5 ca M 30 28 26 1.394 119.168 1.163 -0.51143 35 H3 ha E 34 30 28 1.086 120.273 178.352 0.23910 36 C4 ca M 34 30 28 1.407 119.449 -1.295 0.26284 37 C8 cd M 36 34 30 1.425 133.321 178.740 -0.33835 38 H4 ha E 37 36 34 1.081 125.927 2.032 0.20526 39 C7 cc M 37 36 34 1.384 107.952 -179.462 -0.24230 40 C17 c M 39 37 36 1.476 127.984 177.252 0.82937 41 O1 o E 40 39 37 1.240 124.158 162.698 -0.55694 42 N4 n M 40 39 37 1.370 115.122 -17.508 -0.70033 43 H15 hn E 42 40 39 1.009 118.932 -9.959 0.37148 44 C18 c3 M 42 40 39 1.455 121.966 171.099 0.11389 45 H16 h1 E 44 42 40 1.095 108.785 -139.781 0.07572 46 H17 h1 E 44 42 40 1.094 106.757 -23.704 0.07572 47 C19 ca M 44 42 40 1.523 114.438 96.855 0.09584 48 C24 ca S 47 44 42 1.394 121.012 125.852 -0.15294 49 H21 ha E 48 47 44 1.087 119.366 0.592 0.12592 50 C20 ca M 47 44 42 1.405 120.164 -56.567 -0.09008 51 H18 ha E 50 47 44 1.086 118.713 1.109 0.14799 52 C21 ca M 50 47 44 1.394 121.013 -177.783 -0.10492 53 H19 ha E 52 50 47 1.085 120.038 -179.329 0.16365 54 C22 ca M 52 50 47 1.393 120.262 0.671 -0.09498 55 H20 ha E 54 52 50 1.086 119.814 -177.721 0.14396 56 C23 ca M 54 52 50 1.404 119.412 -0.476 -0.23309 57 C25 ce M 56 54 52 1.469 119.828 179.471 0.93323 58 N6 nh B 57 56 54 1.328 119.801 -35.481 -0.94144 59 H24 hn E 58 57 56 1.012 122.708 173.790 0.46803 60 H25 hn E 58 57 56 1.009 119.810 -10.087 0.46803 61 N5 nh M 57 56 54 1.329 120.071 144.702 -0.94144 62 H22 hn E 61 57 56 1.012 122.713 174.257 0.46803 63 H23 hn E 61 57 56 1.010 119.836 -10.950 0.46803 LOOP C10 C15 C7 N1 C4 C3 C23 C24 IMPROPER C14 N2 C16 N3 C15 C13 C14 C16 C14 C10 C15 H10 C14 C12 C13 H9 C13 C11 C12 H8 C12 C10 C11 H7 C9 C15 C10 C11 C9 C3 N1 C7 C2 C4 C3 N1 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 N7 C6 H26 N7 H27 C6 C4 C5 H3 C3 C5 C4 C8 C4 C7 C8 H4 C17 C8 C7 N1 C7 N4 C17 O1 C18 C24 C19 C20 C19 C23 C24 H21 C19 C21 C20 H18 C20 C22 C21 H19 C21 C23 C22 H20 C24 C22 C23 C25 C23 N6 C25 N5 DONE STOP 0 0 2 C50, B3LYP/6-31G** opt, HF/6-31G* RESP, SG, 3/7-08 molecule.res C50 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N2 nh M 3 2 1 1.540 111.208 180.000 -0.92331 5 H11 hn E 4 3 2 1.012 172.783 -162.135 0.45840 6 H12 hn E 4 3 2 1.009 69.769 7.891 0.45840 7 C16 ce M 4 3 2 1.330 50.093 -169.549 0.93157 8 N3 nh B 7 4 3 1.329 120.345 172.757 -0.92331 9 H13 hn E 8 7 4 1.012 122.703 -5.530 0.45840 10 H14 hn E 8 7 4 1.011 119.670 169.431 0.45840 11 C14 ca M 7 4 3 1.468 120.219 -7.673 -0.24135 12 C15 ca S 11 7 4 1.406 119.484 145.578 -0.18842 13 H10 ha E 12 11 7 1.085 119.674 -5.306 0.13023 14 C13 ca M 11 7 4 1.406 120.376 -36.146 -0.07246 15 H9 ha E 14 11 7 1.086 120.802 -0.782 0.13948 16 C12 ca M 14 11 7 1.391 119.205 -177.570 -0.14239 17 H8 ha E 16 14 11 1.084 119.661 179.451 0.17078 18 C11 ca M 16 14 11 1.397 120.408 0.448 -0.11320 19 H7 ha E 18 16 14 1.085 120.450 178.690 0.16637 20 C10 ca M 18 16 14 1.404 120.992 -0.834 0.25315 21 C9 c3 M 20 18 16 1.524 120.755 178.362 -0.35025 22 H5 h1 E 21 20 18 1.093 110.383 153.720 0.16494 23 H6 h1 E 21 20 18 1.088 110.079 33.964 0.16494 24 N1 na M 21 20 18 1.467 111.946 -86.289 0.07607 25 C3 ca M 24 21 20 1.384 123.262 -77.658 0.19584 26 C2 ca M 25 24 21 1.405 129.987 -11.360 -0.44118 27 H2 ha E 26 25 24 1.083 122.216 -3.546 0.20636 28 C1 ca M 26 25 24 1.392 116.926 -178.839 -0.02580 29 H1 ha E 28 26 25 1.086 119.163 178.143 0.15711 30 C6 ca M 28 26 25 1.405 122.426 -0.927 -0.39392 31 H3 ha E 30 28 26 1.085 120.817 -179.721 0.22717 32 C5 ca M 30 28 26 1.389 120.541 1.639 0.45331 33 O2 oh S 32 30 28 1.358 118.128 178.868 -0.60750 34 H26 ho E 33 32 30 0.965 110.728 177.090 0.45520 35 C4 ca M 32 30 28 1.416 118.899 -0.561 -0.10209 36 C8 cd M 35 32 30 1.424 133.914 177.709 -0.27469 37 H4 ha E 36 35 32 1.081 127.199 2.268 0.18396 38 C7 cc M 36 35 32 1.382 107.747 -179.567 -0.24511 39 C17 c M 38 36 35 1.476 127.827 177.919 0.83154 40 O1 o E 39 38 36 1.239 123.954 159.107 -0.56511 41 N4 n M 39 38 36 1.371 115.114 -20.615 -0.70796 42 H15 hn E 41 39 38 1.009 118.845 -11.877 0.38170 43 C18 c3 M 41 39 38 1.455 122.023 170.423 0.09431 44 H16 h1 E 43 41 39 1.094 108.784 -139.174 0.08429 45 H17 h1 E 43 41 39 1.094 106.598 -23.173 0.08429 46 C19 ca M 43 41 39 1.522 114.550 97.358 0.09307 47 C24 ca S 46 43 41 1.394 121.003 125.637 -0.15187 48 H21 ha E 47 46 43 1.087 119.357 0.279 0.12797 49 C20 ca M 46 43 41 1.405 120.199 -56.964 -0.08942 50 H18 ha E 49 46 43 1.085 118.704 1.353 0.15110 51 C21 ca M 49 46 43 1.394 120.987 -177.499 -0.10865 52 H19 ha E 51 49 46 1.085 120.113 -179.379 0.16491 53 C22 ca M 51 49 46 1.393 120.307 0.644 -0.09188 54 H20 ha E 53 51 49 1.086 119.842 -177.763 0.14496 55 C23 ca M 53 51 49 1.404 119.376 -0.568 -0.23255 56 C25 ce M 55 53 51 1.469 119.803 179.550 0.93307 57 N6 nh B 56 55 53 1.328 119.845 -36.043 -0.94248 58 H24 hn E 57 56 55 1.013 122.766 173.904 0.46903 59 H25 hn E 57 56 55 1.009 119.846 -10.267 0.46903 60 N5 nh M 56 55 53 1.329 120.053 144.054 -0.94248 61 H22 hn E 60 56 55 1.013 122.724 174.359 0.46903 62 H23 hn E 60 56 55 1.010 119.806 -10.917 0.46903 LOOP C10 C15 C7 N1 C4 C3 C23 C24 IMPROPER C14 N2 C16 N3 C15 C13 C14 C16 C14 C10 C15 H10 C14 C12 C13 H9 C13 C11 C12 H8 C12 C10 C11 H7 C9 C15 C10 C11 C9 C3 N1 C7 C2 C4 C3 N1 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H3 C6 C4 C5 O2 C3 C5 C4 C8 C4 C7 C8 H4 C17 C8 C7 N1 C7 N4 C17 O1 C18 C24 C19 C20 C19 C23 C24 H21 C19 C21 C20 H18 C20 C22 C21 H19 C21 C23 C22 H20 C24 C22 C23 C25 C23 N6 C25 N5 DONE STOP 0 0 2 This is a remark line molecule.res C51 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 C18 ca M 3 2 1 1.540 111.208 180.000 -0.26464 5 H18 ha E 4 3 2 1.086 100.343 -93.864 0.14568 6 C17 ca M 4 3 2 1.398 74.947 148.112 -0.21862 7 C19 ce B 6 4 3 1.452 114.978 87.849 0.98544 8 N20 nh B 7 6 4 1.332 121.343 161.813 -1.00214 9 H201 hn E 8 7 6 1.012 122.810 173.276 0.48466 10 H202 hn E 8 7 6 1.010 119.818 -10.169 0.48466 11 N21 nh B 7 6 4 1.355 115.191 -17.613 -1.00214 12 H211 hn E 11 7 6 1.012 122.871 174.820 0.48466 13 H212 hn E 11 7 6 1.012 119.470 -11.279 0.48466 14 C16 ca M 6 4 3 1.422 120.646 -91.029 -0.12278 15 H16 ha E 14 6 4 1.085 121.159 178.567 0.15767 16 C15 ca M 14 6 4 1.417 118.794 1.632 -0.09431 17 H15 ha E 16 14 6 1.086 119.920 178.184 0.17522 18 C14 ca M 16 14 6 1.421 120.165 -1.282 -0.19526 19 H14 ha E 18 16 14 1.085 122.499 -178.445 0.20150 20 C11 ca M 18 16 14 1.425 119.018 0.215 0.37173 21 C10 c3 M 20 18 16 1.497 127.866 179.834 -0.49740 22 H101 h1 E 21 20 18 1.093 115.966 -139.932 0.18778 23 H102 h1 E 21 20 18 1.088 101.844 102.660 0.18778 24 N7 na M 21 20 18 1.447 114.189 -13.503 0.35317 25 C3 ca M 24 21 20 1.386 122.944 -97.470 -0.20133 26 C2 ca M 25 24 21 1.412 131.932 1.295 -0.08826 27 H2 ha E 26 25 24 1.084 120.514 -2.733 0.14089 28 C1 ca M 26 25 24 1.407 118.856 179.792 -0.40769 29 H1 ha E 28 26 25 1.086 119.882 178.741 0.20001 30 C6 ca M 28 26 25 1.419 121.069 -0.615 0.56308 31 O6 oh S 30 28 26 1.295 120.058 -179.308 -0.64924 32 H63 ho E 31 30 28 0.960 120.009 0.582 0.47268 33 C5 ca M 30 28 26 1.416 119.992 1.655 -0.49758 34 H5 ha E 33 30 28 1.086 119.810 177.362 0.24566 35 C4 ca M 33 30 28 1.418 119.779 -0.813 0.30429 36 C9 cc M 35 33 30 1.414 133.711 179.232 -0.36416 37 H9 ha E 36 35 33 1.082 127.252 -2.002 0.20667 38 C8 cd M 36 35 33 1.417 106.698 179.312 -0.39121 39 C31 c M 38 36 35 1.393 125.982 175.377 0.93157 40 O49 o E 39 38 36 1.194 124.565 164.839 -0.64830 41 N32 n M 39 38 36 1.316 114.149 -16.375 -0.65112 42 H32 hn E 41 39 38 1.009 121.250 0.325 0.37846 43 C33 c3 M 41 39 38 1.457 119.583 179.551 -0.00627 44 H331 h1 E 43 41 39 1.095 107.121 -166.201 0.10784 45 H332 h1 E 43 41 39 1.093 108.307 -50.168 0.10784 46 C34 ca M 43 41 39 1.528 114.470 71.625 0.14170 47 C41 ca M 46 43 41 1.411 115.752 -177.903 -0.18378 48 H41 ha E 47 46 43 1.087 119.159 -0.576 0.13690 49 C40 ca M 47 46 43 1.412 120.790 178.384 -0.20472 50 C42 ce B 49 47 46 1.462 116.244 -176.677 0.94913 51 N44 nh B 50 49 47 1.330 119.821 128.243 -0.93969 52 H441 hn E 51 50 49 1.014 122.657 173.953 0.46560 53 H442 hn E 51 50 49 1.009 119.956 -10.222 0.46560 54 N43 nh B 50 49 47 1.325 120.346 -47.413 -0.93969 55 H431 hn E 54 50 49 1.012 122.745 174.236 0.46560 56 H432 hn E 54 50 49 1.009 119.788 -10.861 0.46560 57 C39 ca M 49 47 46 1.422 119.833 0.658 -0.14801 58 H39 ha E 57 49 47 1.086 120.756 174.832 0.15685 59 C38 ca M 57 49 47 1.416 119.813 0.216 -0.09204 60 H38 ha E 59 57 49 1.084 119.648 179.643 0.16633 61 C37 ca M 59 57 49 1.424 119.974 -0.431 -0.11601 62 H37 ha E 61 59 57 1.086 120.284 -179.211 0.14947 LOOP C11 C18 C8 N7 C4 C3 C37 C34 IMPROPER C11 C17 C18 H18 C16 C18 C17 C19 C17 N21 C19 N20 C15 C17 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C14 C11 C18 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 O6 C6 C4 C5 H5 C3 C5 C4 C9 C4 C8 C9 H9 C31 C9 C8 N7 C8 N32 C31 O49 C33 C41 C34 C37 C34 C40 C41 H41 C41 C39 C40 C42 C40 N44 C42 N43 C40 C38 C39 H39 C39 C37 C38 H38 C34 C38 C37 H37 DONE STOP 0 0 2 C53, B3LYP/6-31G** opt, HF/6-31G* RESP, UR, 5/2-08 molecule.res C53 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N20 nh M 3 2 1 1.540 111.208 180.000 -0.92320 5 H201 hn E 4 3 2 1.012 171.934 -90.000 0.45996 6 H202 hn E 4 3 2 1.010 64.223 12.645 0.45996 7 C19 ce M 4 3 2 1.328 55.863 -173.153 0.92362 8 N21 nh B 7 4 3 1.329 120.225 163.909 -0.92320 9 H211 hn E 8 7 4 1.012 122.798 -5.376 0.45996 10 H212 hn E 8 7 4 1.011 119.498 168.585 0.45996 11 C17 ca M 7 4 3 1.468 120.095 -16.262 -0.23881 12 C18 ca S 11 7 4 1.408 119.901 144.168 -0.20209 13 H18 ha E 12 11 7 1.086 119.738 -4.568 0.14423 14 C16 ca M 11 7 4 1.404 119.938 -36.854 -0.06944 15 H16 ha E 14 11 7 1.086 120.731 -1.675 0.13888 16 C15 ca M 14 11 7 1.392 119.269 -178.719 -0.14832 17 H15 ha E 16 14 11 1.085 119.704 179.546 0.17044 18 C14 ca M 16 14 11 1.396 120.360 0.035 -0.09107 19 H14 ha E 18 16 14 1.085 120.527 -179.474 0.16462 20 C11 ca M 18 16 14 1.404 121.016 -0.081 0.23173 21 C10 c3 M 20 18 16 1.525 120.326 179.891 -0.31109 22 H101 h1 E 21 20 18 1.094 110.074 162.515 0.15601 23 H102 h1 E 21 20 18 1.088 109.643 43.396 0.15601 24 N7 na M 21 20 18 1.464 112.731 -76.917 0.06003 25 C3 ca M 24 21 20 1.384 123.655 -78.640 0.11192 26 C2 ca M 25 24 21 1.404 130.199 -6.434 -0.33304 27 H2 ha E 26 25 24 1.085 121.826 -1.540 0.17288 28 C1 ca M 26 25 24 1.389 117.601 -179.009 -0.07192 29 H1 ha E 28 26 25 1.085 119.295 178.872 0.14524 30 C6 ca M 28 26 25 1.413 121.630 -0.366 -0.16851 31 H6 ha E 30 28 26 1.085 119.207 -179.880 0.16225 32 C5 ca M 30 28 26 1.384 120.863 1.019 -0.24076 33 H5 ha E 32 30 28 1.086 120.771 178.926 0.18888 34 C4 ca M 32 30 28 1.408 118.823 -0.373 0.22069 35 C9 cd M 34 32 30 1.424 133.719 178.185 -0.36439 36 H9 ha E 35 34 32 1.081 126.030 2.863 0.21471 37 C8 cc M 35 34 32 1.382 107.853 -179.324 -0.26588 38 C31 c M 37 35 34 1.475 127.758 178.777 0.87708 39 O49 o E 38 37 35 1.239 123.969 159.403 -0.58654 40 N32 n M 38 37 35 1.371 115.108 -20.363 -0.71204 41 H32 hn E 40 38 37 1.008 118.831 -9.626 0.38151 42 C33 c3 M 40 38 37 1.455 121.984 169.667 0.08490 43 H331 h1 E 42 40 38 1.095 108.819 -137.528 0.08506 44 H332 h1 E 42 40 38 1.094 106.708 -21.451 0.08506 45 C34 ca M 42 40 38 1.522 114.351 99.076 0.10691 46 C41 ca S 45 42 40 1.394 121.021 126.378 -0.15284 47 H41 ha E 46 45 42 1.087 119.379 0.442 0.12681 48 C37 ca M 45 42 40 1.405 120.131 -56.067 -0.10335 49 H37 ha E 48 45 42 1.086 118.725 1.152 0.15554 50 C38 ca M 48 45 42 1.395 120.964 -177.735 -0.10079 51 H38 ha E 50 48 45 1.084 120.035 -179.355 0.16265 52 C39 ca M 50 48 45 1.393 120.276 0.665 -0.09607 53 H39 ha E 52 50 48 1.086 119.772 -177.696 0.14423 54 C40 ca M 52 50 48 1.404 119.393 -0.489 -0.23034 55 C42 ce M 54 52 50 1.470 119.805 179.525 0.92928 56 N44 nh B 55 54 52 1.328 119.733 -35.630 -0.94015 57 H441 hn E 56 55 54 1.013 122.741 173.887 0.46825 58 H442 hn E 56 55 54 1.010 119.859 -10.172 0.46825 59 N43 nh M 55 54 52 1.329 120.108 144.493 -0.94015 60 H431 hn E 59 55 54 1.012 122.701 174.258 0.46825 61 H432 hn E 59 55 54 1.009 119.762 -10.857 0.46825 LOOP C11 C18 C8 N7 C4 C3 C40 C41 IMPROPER C17 N20 C19 N21 C18 C16 C17 C19 C17 C11 C18 H18 C17 C15 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C18 C11 C14 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H6 C6 C4 C5 H5 C3 C5 C4 C9 C4 C8 C9 H9 C31 C9 C8 N7 C8 N32 C31 O49 C33 C41 C34 C37 C34 C40 C41 H41 C34 C38 C37 H37 C37 C39 C38 H38 C38 C40 C39 H39 C41 C39 C40 C42 C40 N44 C42 N43 DONE STOP 0 0 2 This is a remark line molecule.res C05 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 C18 ca M 3 2 1 1.540 111.208 180.000 -0.24863 5 H18 ha E 4 3 2 1.083 100.376 -102.914 0.14431 6 C17 ca M 4 3 2 1.410 68.307 138.374 -0.20982 7 C19 ce B 6 4 3 1.469 119.537 84.231 0.96769 8 N20 nh B 7 6 4 1.328 120.050 160.187 -0.98630 9 H201 hn E 8 7 6 1.011 122.854 173.039 0.48171 10 H202 hn E 8 7 6 1.010 119.745 -10.473 0.48171 11 N21 nh B 7 6 4 1.346 119.828 -19.990 -0.98630 12 H211 hn E 11 7 6 1.010 122.316 175.335 0.48171 13 H212 hn E 11 7 6 1.007 119.833 -11.713 0.48171 14 C16 ca M 6 4 3 1.413 119.241 -94.961 -0.13121 15 H16 ha E 14 6 4 1.085 120.868 178.626 0.14696 16 C15 ca M 14 6 4 1.403 119.643 1.747 -0.06782 17 H15 ha E 16 14 6 1.084 119.594 177.977 0.16353 18 C14 ca M 16 14 6 1.406 120.568 -1.173 -0.19309 19 H14 ha E 18 16 14 1.084 121.753 -179.408 0.19271 20 C11 ca M 18 16 14 1.411 119.644 -0.049 0.33947 21 C10 c3 M 20 18 16 1.511 125.588 -179.581 -0.39989 22 H101 h1 E 21 20 18 1.092 114.923 -140.567 0.18204 23 H102 h1 E 21 20 18 1.091 102.891 101.949 0.18204 24 N7 na M 21 20 18 1.454 114.587 -14.673 0.11271 25 C3 ca M 24 21 20 1.386 122.531 -95.239 0.05211 26 C2 ca M 25 24 21 1.404 130.796 1.224 -0.29985 27 H2 ha E 26 25 24 1.085 120.868 -3.042 0.15812 28 C1 ca M 26 25 24 1.394 118.265 179.817 -0.04545 29 H1 ha E 28 26 25 1.086 119.813 178.715 0.15863 30 C6 ca M 28 26 25 1.414 121.240 -0.662 -0.31190 31 H6 ha E 30 28 26 1.085 120.203 179.652 0.19571 32 C5 ca M 30 28 26 1.403 121.001 1.551 0.16239 33 C50 c3 3 32 30 28 1.507 119.644 177.833 -0.27322 34 H501 hc E 33 32 30 1.096 111.447 -118.968 0.09680 35 H502 hc E 33 32 30 1.092 111.053 1.136 0.09680 36 H503 hc E 33 32 30 1.095 111.603 121.415 0.09680 37 C4 ca M 32 30 28 1.419 118.614 -0.690 0.11775 38 C9 cc M 37 32 30 1.419 134.476 179.339 -0.30894 39 Br9 br E 38 37 32 1.929 126.692 -2.353 0.04792 40 C8 cd M 38 37 32 1.412 108.027 179.321 -0.10340 41 C31 c M 40 38 37 1.435 127.797 175.683 0.74779 42 O49 o E 41 40 38 1.217 123.492 165.906 -0.61943 43 N32 n M 41 40 38 1.341 114.963 -14.503 -0.50016 44 H32 hn E 43 41 40 1.018 120.116 1.543 0.29233 45 C33 c3 M 43 41 40 1.456 121.042 179.023 -0.15183 46 H331 h1 E 45 43 41 1.094 106.917 -164.865 0.13752 47 H332 h1 E 45 43 41 1.095 108.362 -48.838 0.13752 48 C34 ca M 45 43 41 1.527 115.650 73.414 0.21674 49 C41 ca M 48 45 43 1.405 116.634 -178.347 -0.21139 50 H41 ha E 49 48 45 1.087 119.155 0.013 0.14440 51 C40 ca M 49 48 45 1.410 120.803 178.887 -0.19803 52 C42 ce B 51 49 48 1.465 117.469 -176.914 0.95282 53 N44 nh B 52 51 49 1.330 119.694 129.330 -0.94569 54 H441 hn E 53 52 51 1.013 122.736 173.698 0.46840 55 H442 hn E 53 52 51 1.009 119.780 -10.065 0.46840 56 N43 nh B 52 51 49 1.327 120.169 -47.176 -0.94569 57 H431 hn E 56 52 51 1.012 122.720 174.528 0.46840 58 H432 hn E 56 52 51 1.010 119.658 -10.884 0.46840 59 C39 ca M 51 49 48 1.411 119.959 0.454 -0.15342 60 H39 ha E 59 51 49 1.085 120.899 175.145 0.15557 61 C38 ca M 59 51 49 1.404 119.412 0.452 -0.08798 62 H38 ha E 61 59 51 1.085 119.412 179.242 0.16518 63 C37 ca M 61 59 51 1.410 120.380 -0.570 -0.13444 64 H37 ha E 63 61 59 1.085 120.151 -179.453 0.14904 LOOP C11 C18 C8 N7 C4 C3 C37 C34 IMPROPER C11 C17 C18 H18 C16 C18 C17 C19 C17 N21 C19 N20 C15 C17 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C14 C11 C18 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H6 C50 C6 C5 C4 C3 C5 C4 C9 Br9 C4 C9 C8 C31 C9 C8 N7 C8 N32 C31 O49 C33 C41 C34 C37 C34 C40 C41 H41 C41 C39 C40 C42 C40 N44 C42 N43 C40 C38 C39 H39 C39 C37 C38 H38 C34 C38 C37 H37 DONE STOP 0 0 2 This is a remark line molecule.res C9 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N2 nh M 3 2 1 1.540 111.208 180.000 -0.94668 5 H11 hn E 4 3 2 1.012 160.754 -49.622 0.46858 6 H12 hn E 4 3 2 1.010 58.342 33.228 0.46858 7 C16 ce M 4 3 2 1.329 63.835 -164.437 0.93871 8 N3 nh B 7 4 3 1.330 120.045 152.514 -0.94668 9 H13 hn E 8 7 4 1.012 122.632 -5.472 0.46858 10 H14 hn E 8 7 4 1.009 119.740 168.715 0.46858 11 C14 ca M 7 4 3 1.468 119.897 -27.411 -0.24964 12 C15 ca S 11 7 4 1.409 120.157 144.487 -0.16064 13 H10 ha E 12 11 7 1.088 119.993 -3.009 0.13790 14 C13 ca M 11 7 4 1.405 119.787 -35.715 -0.07989 15 H9 ha E 14 11 7 1.086 120.734 -3.012 0.14133 16 C12 ca M 14 11 7 1.392 119.337 179.955 -0.12938 17 H8 ha E 16 14 11 1.085 119.675 179.527 0.16680 18 C11 ca M 16 14 11 1.395 120.362 -0.320 -0.06887 19 H7 ha E 18 16 14 1.084 120.299 -177.765 0.14792 20 C10 ca M 18 16 14 1.404 120.937 0.642 0.16441 21 C9 c3 M 20 18 16 1.523 120.401 -178.192 -0.22185 22 H5 h1 E 21 20 18 1.095 109.900 -179.495 0.14668 23 H6 h1 E 21 20 18 1.089 108.963 61.914 0.14668 24 N1 na M 21 20 18 1.463 113.528 -58.417 -0.04076 25 C3 ca M 24 21 20 1.382 122.696 -79.836 0.11341 26 C2 ca M 25 24 21 1.404 130.082 4.455 -0.27685 27 H2 ha E 26 25 24 1.085 121.579 0.552 0.14550 28 C1 ca M 26 25 24 1.387 117.625 -179.434 -0.08361 29 H1 ha E 28 26 25 1.086 119.288 179.926 0.15398 30 C6 ca M 28 26 25 1.413 121.757 -0.022 -0.17477 31 H4 ha E 30 28 26 1.085 119.286 -179.827 0.16919 32 C5 ca M 30 28 26 1.385 120.848 0.440 -0.18887 33 H3 ha E 32 30 28 1.085 121.227 179.499 0.17282 34 C4 ca M 32 30 28 1.406 118.365 -0.037 0.17989 35 C8 cd M 34 32 30 1.422 133.913 178.281 -0.17100 36 Cl1 cl E 35 34 32 1.740 122.760 2.363 -0.02176 37 C7 cc M 35 34 32 1.388 109.337 -179.524 -0.14537 38 C17 c M 37 35 34 1.480 131.314 -176.688 0.81972 39 O1 o E 38 37 35 1.237 121.882 158.574 -0.57498 40 N4 n M 38 37 35 1.370 116.528 -22.283 -0.67841 41 H15 hn E 40 38 37 1.012 118.518 6.843 0.32497 42 C18 c3 M 40 38 37 1.451 121.365 171.445 0.17219 43 H16 h1 E 42 40 38 1.097 110.595 -106.436 0.05040 44 H17 h1 E 42 40 38 1.095 106.138 9.452 0.05040 45 C19 ca M 42 40 38 1.520 113.300 130.145 0.18305 46 C24 ca S 45 42 40 1.396 120.222 143.210 -0.24695 47 H21 ha E 46 45 42 1.087 119.303 -0.259 0.14732 48 C20 ca M 45 42 40 1.403 121.223 -39.060 -0.14214 49 H18 ha E 48 45 42 1.086 118.982 3.246 0.15592 50 C21 ca M 48 45 42 1.395 121.220 -177.196 -0.08604 51 H19 ha E 50 48 45 1.085 119.991 -179.260 0.16473 52 C22 ca M 50 48 45 1.391 120.271 0.320 -0.12865 53 H20 ha E 52 50 48 1.085 119.904 -177.382 0.14866 54 C23 ca M 52 50 48 1.405 119.245 -0.663 -0.17390 55 C25 ce M 54 52 50 1.470 119.794 -179.560 0.93069 56 N6 nh B 55 54 52 1.328 119.780 -36.373 -0.94532 57 H24 hn E 56 55 54 1.012 122.810 173.813 0.47018 58 H25 hn E 56 55 54 1.011 119.788 -9.931 0.47018 59 N5 nh M 55 54 52 1.329 120.040 143.616 -0.94532 60 H22 hn E 59 55 54 1.013 122.621 174.676 0.47018 61 H23 hn E 59 55 54 1.010 119.861 -10.694 0.47018 LOOP C10 C15 C7 N1 C4 C3 C23 C24 IMPROPER C14 N2 C16 N3 C15 C13 C14 C16 C14 C10 C15 H10 C14 C12 C13 H9 C13 C11 C12 H8 C12 C10 C11 H7 C9 C15 C10 C11 C9 C3 N1 C7 C2 C4 C3 N1 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H4 C6 C4 C5 H3 C3 C5 C4 C8 C4 C7 C8 Cl1 C17 C8 C7 N1 C7 N4 C17 O1 C18 C24 C19 C20 C19 C23 C24 H21 C19 C21 C20 H18 C20 C22 C21 H19 C21 C23 C22 H20 C24 C22 C23 C25 C23 N6 C25 N5 DONE STOP 0 0 2 CBB=C125, B3LYP/6-31G** opt, HF/6-31G* RESP, UR, 5/2-08 molecule.res CBB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N20 nh M 3 2 1 1.540 111.208 180.000 -0.94903 5 H201 hn E 4 3 2 1.012 26.306 46.084 0.46968 6 H202 hn E 4 3 2 1.011 120.560 -44.302 0.46968 7 C19 ce M 4 3 2 1.328 114.563 161.010 0.94539 8 N21 nh B 7 4 3 1.329 120.060 -35.034 -0.94903 9 H211 hn E 8 7 4 1.012 122.701 -5.469 0.46968 10 H212 hn E 8 7 4 1.010 119.778 169.174 0.46968 11 C17 ca M 7 4 3 1.469 119.888 145.007 -0.24618 12 C18 ca S 11 7 4 1.407 120.070 144.465 -0.15358 13 H18 ha E 12 11 7 1.087 120.091 -2.868 0.13618 14 C16 ca M 11 7 4 1.406 119.776 -36.030 -0.10226 15 H16 ha E 14 11 7 1.085 120.789 -2.768 0.14463 16 C15 ca M 14 11 7 1.392 119.214 -179.519 -0.09591 17 H15 ha E 16 14 11 1.084 119.660 178.815 0.16461 18 C14 ca M 16 14 11 1.395 120.349 -0.495 -0.13220 19 H14 ha E 18 16 14 1.084 119.799 179.895 0.15764 20 C11 ca M 18 16 14 1.402 121.103 0.405 0.20410 21 C10 c3 M 20 18 16 1.523 121.186 -176.957 -0.30205 22 H101 h1 E 21 20 18 1.096 109.679 -159.129 0.16032 23 H102 h1 E 21 20 18 1.092 108.627 83.073 0.16032 24 N7 na M 21 20 18 1.455 113.937 -36.827 0.10352 25 C3 ca M 24 21 20 1.384 123.682 -75.598 0.06937 26 C2 ca M 25 24 21 1.403 129.775 5.550 -0.26215 27 H2 ha E 26 25 24 1.085 121.771 0.599 0.13926 28 C1 ca M 26 25 24 1.387 117.370 -179.782 -0.06923 29 H1 ha E 28 26 25 1.086 119.273 -179.999 0.15063 30 C6 ca M 28 26 25 1.415 121.731 -0.069 -0.17311 31 H6 ha E 30 28 26 1.084 119.165 -179.840 0.16272 32 C5 ca M 30 28 26 1.384 120.942 0.258 -0.23129 33 H5 ha E 32 30 28 1.085 120.872 179.744 0.18653 34 C4 ca M 32 30 28 1.410 118.714 0.075 0.18565 35 C9 cd M 34 32 30 1.422 133.752 178.787 -0.27174 36 H9 ha E 35 34 32 1.080 127.318 1.541 0.20500 37 C8 cc M 35 34 32 1.381 107.756 -179.611 -0.32106 38 C31 c M 37 35 34 1.459 127.738 -178.471 0.94794 39 O49 o E 38 37 35 1.220 126.612 171.310 -0.60717 40 O32 os M 38 37 35 1.368 110.927 -8.460 -0.46829 41 C33 c3 M 40 38 37 1.432 116.259 179.087 0.05969 42 H331 h1 E 41 40 38 1.096 109.389 -85.360 0.09055 43 H332 h1 E 41 40 38 1.096 109.168 31.774 0.09055 44 C34 ca M 41 40 38 1.512 108.976 153.223 0.20140 45 C41 ca S 44 41 40 1.395 119.816 151.877 -0.23199 46 H41 ha E 45 44 41 1.087 119.469 -0.979 0.15202 47 C37 ca M 44 41 40 1.402 121.291 -30.887 -0.13426 48 H37 ha E 47 44 41 1.084 119.060 3.942 0.17065 49 C38 ca M 47 44 41 1.395 120.963 -176.695 -0.09918 50 H38 ha E 49 47 44 1.085 119.956 -179.067 0.16781 51 C39 ca M 49 47 44 1.391 120.345 0.403 -0.11124 52 H39 ha E 51 49 47 1.086 119.906 -177.517 0.14730 53 C40 ca M 51 49 47 1.405 119.270 -0.763 -0.19401 54 C42 ce M 53 51 49 1.470 119.735 -179.310 0.93129 55 N44 nh B 54 53 51 1.328 119.794 -36.714 -0.94226 56 H441 hn E 55 54 53 1.012 122.796 173.541 0.46893 57 H442 hn E 55 54 53 1.011 119.859 -9.883 0.46893 58 N43 nh M 54 53 51 1.329 120.047 143.312 -0.94226 59 H431 hn E 58 54 53 1.012 122.720 174.807 0.46893 60 H432 hn E 58 54 53 1.011 119.735 -11.120 0.46893 LOOP C11 C18 C8 N7 C4 C3 C40 C41 IMPROPER C17 N20 C19 N21 C18 C16 C17 C19 C17 C11 C18 H18 C17 C15 C16 H16 C16 C14 C15 H15 C15 C11 C14 H14 C10 C18 C11 C14 C10 C3 N7 C8 C2 C4 C3 N7 C3 C1 C2 H2 C2 C6 C1 H1 C1 C5 C6 H6 C6 C4 C5 H5 C3 C5 C4 C9 C4 C8 C9 H9 C31 C9 C8 N7 C8 O49 C31 O32 C33 C41 C34 C37 C34 C40 C41 H41 C34 C38 C37 H37 C37 C39 C38 H38 C38 C40 C39 H39 C41 C39 C40 C42 C40 N44 C42 N43 DONE STOP Non-default parameters for FXa BOND br-cc 269.6 1.897 ANGLE nh-ce-nh 158.491 120.156 ca-ce-nh 153.387 119.922 na-cc-c 107.877 123.037 na-c3-ca 112.852 113.888 n -c3-ca 96.676 114.363 ca-cc-br 83.334 122.762 cd-cc-br 83.334 122.762 na-cd-c 107.877 123.037 DIHEDRAL ca-ca-cd-cc 1 6.817 180.000 2. ! 54.54 2 2 ca-ca-cd-ha 1 2.682 180.000 2. ! 21.45 2 2 ca-ca-ce-nh 1 6.321 180.000 2. ! 50.57 2 2 ca-ce-nh-hn 1 1.929 180.000 2. ! 15.43 2 2 nh-ce-nh-hn 1 1.620 180.000 2. ! 12.96 2 2 ca-ca-cc-br 1 3.162 180.000 2. ! From ca-ca-cd-cl ca-ca-cc-cd 1 6.817 180.000 2. ! From ca-ca-cd-cc