#! /bin/sh $ADFBIN/ams << eor Task GeometryOptimization System Atoms C 0.013636 -3.939017 -1.111654 C 0.732760 -3.542650 0.010634 C 1.654337 -4.395238 0.650079 C 1.850396 -5.680357 0.157839 C 1.131420 -6.087109 -0.957051 C 0.226263 -5.224238 -1.584219 C 2.219534 -3.646672 1.748959 C 1.614605 -2.375234 1.729785 N 0.724823 -2.312627 0.654823 C 3.141629 -3.953023 2.744144 C 3.438988 -2.992528 3.699578 C 2.812132 -1.743354 3.677236 C 1.886154 -1.417562 2.697064 C -0.032338 -1.207664 0.253672 C -1.471251 -1.285573 0.310998 C -2.236341 -0.145579 0.013944 C -1.622237 1.083116 -0.290084 C -0.184695 1.186342 -0.247982 C 0.573734 0.033138 -0.001685 C -2.367882 2.132180 -0.853868 N -2.966804 3.017002 -1.316594 N -3.619856 -0.232704 0.019257 N 1.965465 0.117671 -0.014237 C 2.824664 -0.692525 -0.763187 C 4.150397 -0.292713 -0.518787 C 4.093863 0.799973 0.432101 C 2.734864 1.029812 0.712331 C 5.186795 -0.914512 -1.194676 C 4.880154 -1.919196 -2.107695 C 3.557802 -2.278765 -2.364672 C 2.504091 -1.659373 -1.706160 C 2.320356 1.953068 1.662929 C 3.304326 2.703741 2.291244 C 4.654246 2.514286 1.997161 C 5.060875 1.552326 1.077312 C -2.074331 -2.420138 0.880642 N 0.420290 2.383741 -0.641926 H 1.267839 2.085719 1.911595 H 3.012092 3.449178 3.030546 H 5.403158 3.117780 2.510089 H 6.120050 1.386776 0.878576 H 3.341783 -3.054594 -3.098936 H 5.685051 -2.421447 -2.644459 H 6.221400 -0.615178 -1.025040 H 1.470016 -1.922314 -1.927159 H 1.382606 -0.450418 2.698917 H 3.048407 -1.010010 4.448797 H 4.160242 -3.216172 4.485886 H 3.616458 -4.934623 2.776961 H 2.559291 -6.356886 0.637152 H 1.271597 -7.093429 -1.352308 H -0.325796 -5.570353 -2.458299 H -0.694499 -3.264425 -1.595653 N -2.547753 -3.375337 1.348471 C 1.287170 2.574107 -1.719651 C 1.718177 3.914927 -1.728057 C 1.068261 4.570354 -0.616897 C 0.271717 3.597326 0.017613 C -0.482641 3.882582 1.150190 C 1.100142 5.864136 -0.108521 C 2.586306 4.350514 -2.723907 C 1.679914 1.670195 -2.697281 C -0.434529 5.178585 1.638671 C 0.344889 6.160031 1.017024 H -1.091936 3.115454 1.630873 H -1.018947 5.438644 2.521569 H 0.356677 7.170869 1.425261 H 1.711084 6.632744 -0.583879 C 3.003074 3.447809 -3.690630 C 2.548771 2.125653 -3.677829 H 2.926543 5.386740 -2.748160 H 3.683689 3.772913 -4.477763 H 2.876533 1.437690 -4.457713 H 1.310686 0.644244 -2.706801 C -4.382424 -1.203005 -0.645724 C -5.743432 -0.951842 -0.400123 C -5.813510 0.207486 0.462009 C -4.493635 0.632039 0.693150 C -4.200142 1.696998 1.533222 C -6.868337 0.884038 1.060116 C -6.708762 -1.756561 -0.990718 C -3.963288 -2.219672 -1.492422 C -6.298612 -2.791012 -1.820153 C -4.942948 -3.013038 -2.070462 H -2.906640 -2.391834 -1.694223 H -4.645799 -3.825466 -2.733524 H -7.042565 -3.434237 -2.290383 H -7.768931 -1.572954 -0.812680 C -5.267874 2.360323 2.119155 C -6.586210 1.965123 1.883456 H -3.172457 2.004433 1.723469 H -5.071019 3.206564 2.777255 H -7.401914 2.509216 2.359837 H -7.897838 0.565408 0.892876 End BondOrders 1 53 1.0 1 6 1.5 1 2 1.5 2 9 1.0 2 3 1.5 3 4 1.5 3 7 1.0 4 50 1.0 4 5 1.5 5 51 1.0 5 6 1.5 6 52 1.0 7 10 1.5 7 8 1.5 8 13 1.5 8 9 1.0 9 14 1.0 10 49 1.0 10 11 1.5 11 48 1.0 11 12 1.5 12 47 1.0 12 13 1.5 13 46 1.0 14 19 1.5 14 15 1.0 15 16 1.5 15 36 1.0 16 22 1.0 16 17 1.5 17 20 1.0 17 18 1.0 18 37 1.0 18 19 1.5 19 23 1.0 20 21 3.0 22 75 1.0 22 78 1.0 23 27 1.0 23 24 1.0 24 31 1.5 24 25 1.5 25 28 1.5 25 26 1.0 26 35 1.5 26 27 1.5 27 32 1.5 28 44 1.0 28 29 1.5 29 43 1.0 29 30 1.5 30 42 1.0 30 31 1.5 31 45 1.0 32 38 1.0 32 33 1.5 33 39 1.0 33 34 1.5 34 40 1.0 34 35 1.5 35 41 1.0 36 54 3.0 37 58 1.0 37 55 1.0 55 62 1.5 55 56 1.5 56 61 1.5 56 57 1.0 57 60 1.5 57 58 1.5 58 59 1.5 59 65 1.0 59 63 1.5 60 68 1.0 60 64 1.5 61 71 1.0 61 69 1.5 62 74 1.0 62 70 1.5 63 66 1.0 63 64 1.5 64 67 1.0 69 72 1.0 69 70 1.5 70 73 1.0 75 82 1.5 75 76 1.5 76 81 1.5 76 77 1.0 77 80 1.5 77 78 1.5 78 79 1.5 79 91 1.0 79 89 1.5 80 94 1.0 80 90 1.5 81 88 1.0 81 83 1.5 82 85 1.0 82 84 1.5 83 87 1.0 83 84 1.5 84 86 1.0 89 92 1.0 89 90 1.5 90 93 1.0 End End Properties NormalModes Yes End Engine DFTB ResourcesDir DFTB.org/mio-1-1 Properties Excitations SingleOrbTrans PrintLowest 5 End TDDFTB Calc Triplet Lowest 5 End TDDFTBGradients Excitation 1 End End End EndEngine eor