Cartesian coordinates of convex-concave structure SCF Done: E(RLC-B+HF-LYP) = -3839.38180126 A.U. after 8 cycles ------------------------------------------------------------------ Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z ------------------------------------------------------------------ 1 6 0 0.123458 0.704427 -0.024885 2 6 0 0.760741 1.301575 -1.075330 3 6 0 0.720307 0.841856 1.242145 4 6 0 1.832347 2.191479 -0.897287 5 1 0 0.350162 1.207474 -2.070860 6 6 0 1.734529 1.719613 1.445018 7 1 0 0.333702 0.284230 2.086190 8 6 0 2.244640 2.509808 0.397700 9 6 0 2.404942 2.891828 -2.010297 10 1 0 2.116087 1.841138 2.450011 11 6 0 3.002740 3.712921 0.621077 12 6 0 3.158470 3.979354 -1.773568 13 6 0 2.113799 2.447629 -3.407615 14 6 0 3.375118 4.486739 -0.460054 15 6 0 3.192972 4.232472 1.934071 16 1 0 3.552092 4.524443 -2.621981 17 1 0 2.304444 1.381378 -3.539299 18 1 0 1.070309 2.625777 -3.676984 19 1 0 2.732313 2.988233 -4.122554 20 6 0 3.757909 5.858530 -0.245071 21 6 0 3.492189 5.522680 2.161146 22 1 0 3.019142 3.589682 2.787313 23 6 0 3.664447 6.399696 1.038992 24 6 0 4.033469 6.752331 -1.297862 25 6 0 3.583510 6.059231 3.553420 26 6 0 3.570148 7.792949 1.188387 27 6 0 3.963836 8.096029 -1.122502 28 1 0 4.247218 6.372549 -2.288224 29 1 0 4.494832 6.640680 3.701417 30 1 0 2.741377 6.713566 3.790489 31 1 0 3.580750 5.249394 4.281327 32 6 0 3.594664 8.644241 0.119648 33 1 0 3.315432 8.177371 2.166676 34 1 0 4.128235 8.748348 -1.971422 35 6 0 -1.258324 0.191166 -0.178666 36 6 0 -2.111474 0.178091 0.888191 37 6 0 -1.821716 -0.042852 -1.446607 38 6 0 -3.506875 0.143044 0.736216 39 1 0 -1.722336 0.337519 1.883822 40 6 0 -3.166917 -0.048235 -1.623244 41 1 0 -1.179815 -0.167982 -2.309894 42 6 0 -4.052606 0.157596 -0.548661 43 6 0 -4.376256 0.240263 1.872419 44 1 0 -3.552584 -0.167163 -2.626890 45 6 0 -5.428359 0.542098 -0.727811 46 6 0 -5.669984 0.545746 1.674654 47 6 0 -3.832170 0.059987 3.252965 48 6 0 -6.203504 0.815280 0.382011 49 6 0 -5.951753 0.835293 -2.019297 50 1 0 -6.306866 0.656713 2.542583 51 1 0 -4.637586 0.028669 3.985101 52 1 0 -3.261102 -0.865419 3.343767 53 1 0 -3.167671 0.880244 3.533531 54 6 0 -7.437035 1.539554 0.218696 55 6 0 -7.070741 1.557788 -2.197794 56 1 0 -5.396488 0.528838 -2.896247 57 6 0 -7.788147 2.018498 -1.044882 58 6 0 -8.239941 1.941608 1.303003 59 6 0 -7.534940 1.928722 -3.569422 60 6 0 -8.737233 3.048320 -1.147412 61 6 0 -9.174238 2.916777 1.172180 62 1 0 -8.086850 1.504367 2.280576 63 1 0 -8.591179 1.696021 -3.714330 64 1 0 -7.408420 2.996489 -3.761349 65 1 0 -6.967431 1.392062 -4.328145 66 6 0 -9.360912 3.579825 -0.054685 67 1 0 -8.863849 3.518076 -2.112788 68 1 0 -9.742948 3.220051 2.042743 69 6 0 2.970173 9.982817 0.223293 70 6 0 2.336138 10.518848 -0.860413 71 6 0 2.746621 10.600363 1.467628 72 6 0 1.351056 11.512293 -0.740965 73 1 0 2.477236 10.069520 -1.833417 74 6 0 1.776260 11.536628 1.614344 75 1 0 3.317442 10.291255 2.335353 76 6 0 0.971805 11.942267 0.531651 77 6 0 0.626438 11.971681 -1.888485 78 1 0 1.598293 11.942383 2.601161 79 6 0 -0.279943 12.631744 0.700300 80 6 0 -0.502246 12.677957 -1.704101 81 6 0 1.084163 11.605914 -3.263151 82 6 0 -1.037324 12.942932 -0.412484 83 6 0 -0.843212 12.830602 1.992283 84 1 0 -1.062417 12.979269 -2.579431 85 1 0 2.139022 11.840102 -3.416173 86 1 0 0.952012 10.537839 -3.451136 87 1 0 0.509357 12.141625 -4.016964 88 6 0 -2.409796 13.343017 -0.242940 89 6 0 -2.140429 13.128577 2.177034 90 1 0 -0.229572 12.661032 2.867316 91 6 0 -2.980833 13.308136 1.030276 92 6 0 -3.266737 13.628311 -1.322557 93 6 0 -2.717387 13.217343 3.553114 94 6 0 -4.378917 13.310676 1.152883 95 6 0 -4.614712 13.660527 -1.172133 96 1 0 -2.856891 13.782457 -2.311633 97 1 0 -3.280678 14.140798 3.697831 98 1 0 -3.398334 12.386901 3.754587 99 1 0 -1.930784 13.184740 4.305503 100 6 0 -5.210516 13.385920 0.072321 101 1 0 -4.792828 13.107226 2.130091 102 1 0 -5.233499 13.845458 -2.041575 103 6 0 -6.608485 12.904920 0.178162 104 6 0 -7.245618 12.382343 -0.911047 105 6 0 -7.223001 12.704036 1.428968 106 6 0 -8.321951 11.487164 -0.792995 107 1 0 -6.822857 12.526827 -1.895253 108 6 0 -8.242019 11.820306 1.573100 109 1 0 -6.841460 13.210926 2.306581 110 6 0 -8.738453 11.087271 0.477633 111 6 0 -8.877015 10.844639 -1.949084 112 1 0 -8.633197 11.642880 2.566089 113 6 0 -9.469410 9.855874 0.625127 114 6 0 -9.594342 9.719825 -1.781473 115 6 0 -8.589999 11.380565 -3.314491 116 6 0 -9.799352 9.128512 -0.501386 117 6 0 -9.668910 9.265226 1.905989 118 1 0 -9.967607 9.214801 -2.663203 119 1 0 -8.793530 12.450470 -3.377896 120 1 0 -7.542432 11.233108 -3.589518 121 1 0 -9.199562 10.878210 -4.063981 122 6 0 -10.136178 7.735169 -0.364489 123 6 0 -9.939942 7.958332 2.061800 124 1 0 -9.531340 9.869579 2.793290 125 6 0 -10.065041 7.134859 0.894020 126 6 0 -10.356592 6.888173 -1.467321 127 6 0 -10.047234 7.352035 3.423901 128 6 0 -9.961094 5.737721 0.981585 129 6 0 -10.278810 5.538438 -1.352121 130 1 0 -10.540200 7.311140 -2.446072 131 1 0 -10.949910 6.747317 3.525283 132 1 0 -9.196019 6.703194 3.643816 133 1 0 -10.074501 8.125221 4.190296 134 6 0 -9.955861 4.934562 -0.123198 135 1 0 -9.733720 5.312307 1.949044 136 1 0 -10.413234 4.926847 -2.236032 137 6 0 0.443617 7.442334 -0.845080 138 6 0 -0.378593 8.276257 -0.013194 139 6 0 -1.270410 9.047063 -0.688429 140 6 0 0.207886 7.301381 -2.180973 141 6 0 -2.429861 9.574884 -0.091188 142 6 0 -1.517348 8.898525 -2.066038 143 6 0 -2.833371 9.329344 -2.319760 144 6 0 -3.398355 9.742968 -1.098435 145 6 0 -3.576773 8.857019 -3.355377 146 6 0 -2.845117 8.054683 -4.297688 147 6 0 -1.570237 7.636996 -4.051396 148 6 0 -0.882058 7.974014 -2.834533 149 1 0 1.223892 6.842121 -0.390628 150 1 0 0.808594 6.588570 -2.737224 151 1 0 -3.345963 7.694003 -5.190423 152 1 0 -1.101613 6.957722 -4.756360 153 6 0 -0.587357 8.228788 1.407886 154 6 0 -1.710636 8.741470 1.987433 155 6 0 -2.751406 9.359018 1.211396 156 1 0 0.123866 7.693426 2.028578 157 1 0 -1.858167 8.596393 3.053030 158 6 0 -4.145729 9.529889 1.518131 159 6 0 -5.085477 9.688922 0.542702 160 6 0 -4.733607 9.696296 -0.851173 161 1 0 -4.478337 9.441786 2.547802 162 1 0 -6.132391 9.731898 0.825448 163 6 0 -4.996909 9.000080 -3.184863 164 1 0 -5.661481 8.694839 -3.987439 165 6 0 -5.544683 9.393287 -1.998588 166 1 0 -6.624503 9.382193 -1.894369 ------------------------------------------------------------------