1_tepa_Cu 50 tepa_Cu, electronic energy = -2673.31220282 a.u C -0.298454 2.130333 1.802760 H -1.329124 2.136216 2.186373 H 0.292980 2.723374 2.523686 C -0.296175 2.861915 0.444415 H -0.433752 3.934686 0.645326 H 0.682031 2.745040 -0.045159 C -1.363459 2.399443 -0.510136 C -2.482712 3.184931 -0.809773 C -2.140789 0.704636 -1.899412 C -3.448063 2.700290 -1.692164 H -2.586953 4.172507 -0.356787 C -3.273160 1.432528 -2.251757 H -1.968055 -0.296710 -2.302420 H -4.323030 3.304344 -1.941820 H -3.998593 1.012895 -2.950472 N 0.197609 0.733966 1.793039 N -1.208978 1.173277 -1.053042 Cu 0.243568 -0.025954 -0.272664 C -0.685079 -0.157028 2.573289 H -0.114518 -1.061189 2.827444 H -0.953292 0.321793 3.534469 C 1.585239 0.627689 2.281436 H 1.663423 1.093084 3.284594 H 1.812449 -0.440674 2.409351 C -1.969624 -0.577684 1.838687 H -2.743202 -0.800835 2.586958 H -2.355035 0.266152 1.243296 C 2.661847 1.250589 1.381823 H 2.335779 2.240694 1.024528 H 3.538921 1.448653 2.013958 C -1.805696 -1.791113 0.953742 C -2.648479 -2.901359 1.091520 C -0.620297 -2.870558 -0.728315 C -2.461596 -4.018548 0.278148 H -3.444920 -2.884598 1.837654 C -1.420523 -4.007005 -0.651735 H 0.212546 -2.822911 -1.435268 H -3.114546 -4.888730 0.374622 H -1.227243 -4.859986 -1.304136 C 3.126264 0.425855 0.203252 C 4.495957 0.226314 -0.014609 C 4.929563 -0.498038 -1.123331 H 5.217125 0.646986 0.688296 C 2.631784 -0.784050 -1.720702 C 3.974087 -1.013346 -2.000661 H 5.995604 -0.654962 -1.300833 H 1.852702 -1.161735 -2.387404 H 4.258628 -1.580651 -2.888113 N 2.209854 -0.089521 -0.646110 N -0.809519 -1.788515 0.043290 2_tepa_CuNO_doublet 52 tepa_CuNO, electronic energy = -2803.10507065 a.u C -0.866293 -2.185610 1.637370 H -0.448612 -2.839257 0.859168 H -0.789402 -2.742243 2.592945 C -2.347243 -1.993948 1.363426 H -2.806749 -2.989026 1.473553 H -2.808590 -1.392456 2.165032 C -2.799082 -1.428410 0.037586 C -4.155617 -1.576163 -0.294000 C -2.450402 -0.175008 -1.872888 C -4.657887 -0.995461 -1.452403 H -4.807573 -2.145163 0.371785 C -3.782283 -0.264574 -2.256906 H -1.736343 0.380753 -2.481109 H -5.711099 -1.105090 -1.719850 H -4.118626 0.227454 -3.170734 N -0.007168 -0.980818 1.728072 N -1.952758 -0.752660 -0.762450 Cu 0.150615 -0.258681 -0.354564 C 1.322206 -1.417709 2.210121 H 1.893213 -0.521158 2.488155 H 1.194307 -2.015490 3.133642 C -0.544785 0.041235 2.656147 H -1.053104 -0.457177 3.503298 H 0.311088 0.576156 3.090464 C 2.145598 -2.220373 1.192770 H 2.834971 -2.877472 1.740050 H 1.501887 -2.884414 0.595104 C -1.491833 1.090783 2.052891 H -2.268400 0.615132 1.440914 H -2.013220 1.569655 2.894283 C 2.940590 -1.327357 0.284263 C 4.338546 -1.394315 0.250308 C 2.957298 0.429916 -1.223776 C 5.054053 -0.508636 -0.552618 H 4.854718 -2.140823 0.856144 C 4.346014 0.431561 -1.301135 H 2.370871 1.126690 -1.821587 H 6.144702 -0.550688 -0.591355 H 4.854271 1.150684 -1.945124 C -0.842075 2.174193 1.226241 C -0.894994 3.513978 1.633081 C -0.350583 4.505994 0.817862 H -1.373527 3.773635 2.579129 C 0.254462 2.781975 -0.725233 C 0.227315 4.135177 -0.396863 H -0.388558 5.554434 1.121707 H 0.683267 2.445779 -1.672697 H 0.647199 4.875441 -1.079723 N -0.250337 1.826561 0.067120 N 2.263293 -0.426713 -0.455733 N 0.392217 -0.114345 -2.472308 O 0.641340 -1.087658 -3.073898 3_tepa_CuNO_qualtet 52 tepa_CuNO4, electronic energy = -2803.05782442 a.u C -0.904567 -2.570474 1.195817 H -0.500683 -3.149205 0.352428 H -0.860806 -3.228496 2.082703 C -2.369859 -2.273423 0.938974 H -2.866287 -3.253272 0.859646 H -2.829217 -1.805953 1.825485 C -2.738050 -1.471316 -0.282891 C -4.054629 -1.549526 -0.758444 C -2.214217 0.085288 -1.927825 C -4.446289 -0.779954 -1.849109 H -4.761403 -2.217454 -0.262508 C -3.503448 0.059200 -2.444190 H -1.433222 0.700784 -2.372497 H -5.468838 -0.834918 -2.228875 H -3.753058 0.684552 -3.302419 N 0.031350 -1.436043 1.427246 N -1.835135 -0.666804 -0.872371 Cu 0.182204 -0.318242 -0.352353 C 1.355747 -2.057801 1.746213 H 1.938360 -1.336389 2.331110 H 1.181961 -2.932755 2.394696 C -0.369759 -0.550561 2.559696 H -0.710887 -1.191425 3.393352 H 0.544081 -0.048250 2.903457 C 2.173067 -2.454695 0.513724 H 2.872266 -3.259167 0.780529 H 1.521837 -2.863430 -0.279348 C -1.430043 0.534468 2.308480 H -2.297110 0.131406 1.769006 H -1.809350 0.825269 3.298779 C 2.938979 -1.266931 -0.000071 C 4.292220 -1.319877 -0.322442 C 2.877419 1.021664 -0.418657 C 4.949809 -0.147408 -0.709624 H 4.826516 -2.269257 -0.258174 C 4.231761 1.045623 -0.741323 H 2.284802 1.933462 -0.435689 H 6.009764 -0.168594 -0.970797 H 4.702571 1.988215 -1.023167 C -0.990545 1.789958 1.589936 C -1.266309 3.057425 2.118006 C -0.944316 4.194056 1.375150 H -1.739195 3.148933 3.097569 C -0.098815 2.746219 -0.334257 C -0.359765 4.038481 0.117076 H -1.155849 5.189556 1.771798 H 0.359876 2.562727 -1.311462 H -0.107520 4.898080 -0.505752 N -0.395466 1.658594 0.392788 N 2.246578 -0.109006 -0.060633 N 0.649634 0.002775 -2.267581 O 1.389800 0.849436 -2.759151 4_tepa_CuCO 52 tepa_CuCO, electronic energy = -2786.54576633 a.u C -1.336800 -1.435467 2.056602 H -1.015011 -2.349418 1.537795 H -1.362027 -1.676106 3.137593 C -2.774971 -1.109420 1.653111 H -3.400601 -1.903392 2.087881 H -3.108654 -0.188425 2.161785 C -3.133828 -0.992475 0.190127 C -4.424234 -1.345150 -0.234387 C -2.595365 -0.295453 -1.957176 C -4.792086 -1.151836 -1.563172 H -5.132278 -1.764011 0.483159 C -3.858339 -0.605746 -2.447622 H -1.829815 0.127204 -2.613797 H -5.793517 -1.422027 -1.905269 H -4.099574 -0.428783 -3.496812 N -0.294448 -0.397671 1.839842 N -2.238223 -0.487823 -0.675465 Cu -0.126413 -0.220633 -0.282591 C 0.968642 -0.857199 2.489656 H 1.638751 0.007974 2.534065 H 0.732536 -1.165021 3.525133 C -0.683273 0.902175 2.452885 H -1.333739 0.718573 3.326708 H 0.228156 1.370082 2.846762 C 1.722662 -1.975115 1.780062 H 2.303400 -2.525598 2.539423 H 1.039728 -2.725937 1.350249 C -1.363536 1.920514 1.521457 H -2.181085 1.452573 0.956806 H -1.817696 2.693685 2.157777 C 2.691227 -1.500171 0.711311 C 3.437043 -2.431806 -0.027368 C 3.667348 0.256081 -0.416656 C 4.321353 -1.972103 -1.000214 H 3.318622 -3.501520 0.160161 C 4.442867 -0.594084 -1.204628 H 3.735658 1.342654 -0.537806 H 4.910254 -2.676999 -1.591386 H 5.127622 -0.188674 -1.951706 C -0.423576 2.586833 0.549932 C -0.138226 3.955394 0.626574 C 0.738693 4.529551 -0.292832 H -0.607880 4.562440 1.402416 C 0.992966 2.365127 -1.280841 C 1.316433 3.718343 -1.271355 H 0.967001 5.596652 -0.247188 H 1.428173 1.690974 -2.021990 H 2.004722 4.122921 -2.014986 N 0.146744 1.814422 -0.396275 N 2.809939 -0.183695 0.510292 O 1.042845 -1.969589 -2.412761 C 0.658731 -1.339891 -1.548519 5_tepa_CuOO_singlet 52 tepa_CuOO, electronic energy = -2823.48395091 a.u C -1.396931 1.669877 1.968377 H -1.947527 0.780171 2.297510 H -1.353020 2.349992 2.838610 C -2.180908 2.329292 0.823325 H -2.937363 3.002126 1.249117 H -1.517949 2.960743 0.211433 C -2.875382 1.303077 -0.029379 C -4.265130 1.314791 -0.179357 C -2.736819 -0.685349 -1.220981 C -4.895887 0.286698 -0.880619 H -4.844564 2.128484 0.259721 C -4.116460 -0.745185 -1.399293 H -2.092710 -1.468314 -1.629826 H -5.980683 0.287528 -1.007472 H -4.558328 -1.584213 -1.938232 N -0.025419 1.278863 1.583083 N -2.130312 0.317847 -0.576429 Cu -0.081793 0.246582 -0.391750 C 0.553494 0.308281 2.547409 H 1.608029 0.165340 2.271576 H 0.544193 0.765675 3.555358 C 0.830060 2.507103 1.539133 H 0.261901 3.350753 1.959521 H 1.691858 2.361248 2.207072 C -0.132364 -1.062642 2.638782 H 0.062456 -1.452760 3.647467 H -1.226978 -0.951450 2.577059 C 1.350917 2.915725 0.157971 H 0.516436 2.997232 -0.557498 H 1.797546 3.916542 0.246645 C 0.286683 -2.117192 1.642911 C 0.736823 -3.368290 2.085484 C 0.452308 -2.801795 -0.568425 C 1.044162 -4.358759 1.153220 H 0.834300 -3.562282 3.155188 C 0.887740 -4.074421 -0.203548 H 0.304790 -2.537956 -1.619339 H 1.392562 -5.340015 1.483197 H 1.097958 -4.820265 -0.971756 C 2.367796 1.953395 -0.381108 C 3.710138 2.298951 -0.566282 C 4.599937 1.342428 -1.055413 H 4.045195 3.312115 -0.337993 C 2.772192 -0.204409 -1.140896 C 4.122163 0.064353 -1.349037 H 5.651270 1.593998 -1.211371 H 2.346385 -1.178647 -1.379925 H 4.778412 -0.713878 -1.741202 N 1.923158 0.715428 -0.660488 N 0.167189 -1.844919 0.331359 O -0.670295 -1.017065 -2.945692 O 0.128835 -0.237828 -2.359360 6_tepa_CuOO_triplet 52 tepa_CuOO3_PCM, electronic energy = -2823.57804870 a.u C 1.477291 -1.601820 2.022463 H 1.955542 -0.680253 2.377070 H 1.472768 -2.300143 2.880959 C 2.334321 -2.184805 0.887293 H 3.131814 -2.797273 1.329755 H 1.734380 -2.868240 0.265515 C 2.969887 -1.125344 0.025283 C 4.362335 -1.038665 -0.090396 C 2.717112 0.757681 -1.310770 C 4.933405 -0.017884 -0.848500 H 4.989858 -1.773425 0.416753 C 4.091335 0.905727 -1.467980 H 2.029638 1.454699 -1.792630 H 6.018292 0.057212 -0.949401 H 4.485012 1.727000 -2.068529 N 0.090411 -1.305218 1.618860 N 2.165308 -0.235138 -0.592693 Cu 0.121735 -0.205028 -0.341874 C -0.579072 -0.393917 2.574792 H -1.634557 -0.321276 2.274921 H -0.564618 -0.852287 3.583382 C -0.676922 -2.578171 1.499100 H -0.052034 -3.410239 1.858648 H -1.544229 -2.541321 2.176160 C 0.007373 1.021817 2.691536 H -0.251534 1.394670 3.692317 H 1.108469 0.982870 2.673136 C -1.168486 -2.925899 0.087360 H -0.320881 -2.907040 -0.616851 H -1.553229 -3.956063 0.107055 C -0.434650 2.057866 1.686012 C -0.977600 3.274255 2.123124 C -0.547657 2.771590 -0.518313 C -1.302862 4.261638 1.194281 H -1.132239 3.444407 3.190100 C -1.073165 4.010331 -0.158740 H -0.360061 2.532202 -1.568148 H -1.722447 5.214821 1.523523 H -1.296317 4.753917 -0.925459 C -2.238061 -1.998727 -0.413170 C -3.571294 -2.400854 -0.551325 C -4.519913 -1.485113 -1.004946 H -3.854085 -3.427574 -0.312652 C -2.767198 0.141212 -1.138977 C -4.109437 -0.185393 -1.307295 H -5.563659 -1.783029 -1.126061 H -2.405891 1.144686 -1.369902 H -4.812294 0.564375 -1.673483 N -1.855797 -0.739601 -0.699783 N -0.242512 1.816168 0.375470 O 0.222081 1.035214 -3.207372 O 0.021627 -0.041901 -2.646355 7_tepa_CuN(O)NO_singlet 54 tepa_CuNO-NO, electronic energy = -2932.90387730 a.u C -1.100863 -0.470216 2.507004 H -0.869568 -1.507270 2.237688 H -1.155292 -0.435907 3.615014 C -2.496058 -0.123891 1.992934 H -3.187818 -0.806204 2.510788 H -2.784635 0.879897 2.351254 C -2.838164 -0.175523 0.516773 C -4.197117 -0.203252 0.167204 C -2.262152 -0.019828 -1.731980 C -4.579960 -0.130452 -1.167362 H -4.948015 -0.275098 0.956235 C -3.586535 -0.020207 -2.143295 H -1.454194 0.050955 -2.462568 H -5.636213 -0.154588 -1.443580 H -3.829079 0.051095 -3.204351 N 0.013519 0.383478 2.050984 N -1.888504 -0.109175 -0.438069 Cu 0.097113 -0.089967 -0.102071 C 1.284300 -0.070580 2.651174 H 2.046856 0.688643 2.425690 H 1.181348 -0.105169 3.754580 C -0.216635 1.811940 2.354026 H -0.862178 1.907886 3.246693 H 0.745612 2.265285 2.630332 C 1.795298 -1.436700 2.171975 H 2.487512 -1.813682 2.937477 H 0.971319 -2.164896 2.120180 C -0.817661 2.644774 1.208407 H -1.696307 2.143294 0.782769 H -1.174644 3.590843 1.640486 C 2.511252 -1.452999 0.846783 C 3.828230 -1.922215 0.755578 C 2.447982 -1.142379 -1.457390 C 4.459714 -1.993366 -0.484292 H 4.346408 -2.239874 1.661812 C 3.749984 -1.601184 -1.620031 H 1.846538 -0.863607 -2.323564 H 5.484936 -2.361191 -0.564027 H 4.187831 -1.658340 -2.617626 C 0.151441 2.962234 0.098120 C 0.567656 4.280216 -0.133766 C 1.466558 4.551701 -1.164037 H 0.179882 5.086029 0.491994 C 1.483525 2.208610 -1.642602 C 1.936034 3.491277 -1.939982 H 1.794574 5.575245 -1.358233 H 1.836758 1.353453 -2.222487 H 2.638663 3.649220 -2.759658 N 0.615670 1.944672 -0.655280 N 1.845666 -1.049865 -0.257473 N -0.602825 -2.853648 0.158454 O -1.730102 -3.121089 0.173711 N -0.281226 -2.588695 -1.730016 O -1.320354 -2.811673 -2.181026 8_tepa_CuN(O)NO_triplet 54 tepa_CuNO-NO_triplet, electronic energy = -2932.90000691 a.u C -1.086947 -1.741280 2.229730 H -0.610813 -2.572439 1.688942 H -1.118516 -2.036013 3.296595 C -2.531373 -1.616467 1.770462 H -3.018399 -2.563772 2.051154 H -3.058816 -0.854014 2.367632 C -2.826467 -1.372974 0.309451 C -4.122239 -1.640475 -0.160312 C -2.199850 -0.626073 -1.799412 C -4.448123 -1.381990 -1.486802 H -4.864429 -2.052170 0.526374 C -3.462632 -0.857970 -2.327076 H -1.399391 -0.230872 -2.426103 H -5.452753 -1.588620 -1.862040 H -3.662013 -0.637526 -3.376670 N -0.192077 -0.564226 2.099847 N -1.885692 -0.877376 -0.511997 Cu 0.088644 -0.283918 -0.042886 C 1.110828 -0.949275 2.706061 H 1.641562 -0.030433 2.986669 H 0.924009 -1.505805 3.642320 C -0.716634 0.654046 2.763340 H -1.201427 0.371769 3.717396 H 0.148276 1.276542 3.029936 C 2.019186 -1.771479 1.779760 H 2.689784 -2.394387 2.387277 H 1.433650 -2.465468 1.153820 C -1.691821 1.532533 1.961821 H -2.496247 0.928671 1.521825 H -2.180890 2.195588 2.689972 C 2.838955 -0.872638 0.895555 C 4.234464 -0.942679 0.845115 C 2.839803 0.935425 -0.563938 C 4.938545 -0.036684 0.053241 H 4.757298 -1.705075 1.424761 C 4.227592 0.931444 -0.658171 H 2.247134 1.663049 -1.117588 H 6.028203 -0.082361 -0.003956 H 4.733652 1.666139 -1.285844 C -1.121689 2.395792 0.859845 C -1.300370 3.785548 0.874298 C -0.875472 4.547716 -0.214087 H -1.785134 4.260997 1.728880 C -0.127597 2.519565 -1.238213 C -0.291490 3.901125 -1.304567 H -1.013123 5.631280 -0.216334 H 0.314608 1.959737 -2.068927 H 0.030902 4.451007 -2.190134 N -0.512790 1.793136 -0.178034 N 2.164577 0.055133 0.189545 N 0.753571 -1.393976 -1.616417 O 1.293419 -2.475520 -1.537013 N 0.934366 -0.579399 -2.878452 O 1.590143 -1.130044 -3.704276 9_tepa_Cu2(NO)2_singlet 104 tepa_Cu2NO2, electronic energy = -5606.16085014 a.u C 2.611759 0.938388 2.871958 H 1.559391 0.662882 2.993120 H 3.089951 0.770915 3.856299 C 2.719820 2.440407 2.617348 H 2.237501 2.923342 3.483794 H 3.774804 2.753664 2.691924 C 2.166448 3.072671 1.359157 C 2.237261 4.472357 1.239807 C 1.392083 2.899807 -0.809771 C 1.893533 5.077278 0.036035 H 2.591510 5.069913 2.082489 C 1.473614 4.269922 -1.025192 H 1.060006 2.239148 -1.612698 H 1.962514 6.161324 -0.079033 H 1.210696 4.693031 -1.995217 N 3.228629 -0.004381 1.897285 N 1.723425 2.311377 0.349917 Cu 1.790465 -0.120184 0.186599 C 3.357092 -1.333027 2.554143 H 4.062153 -1.928182 1.959855 H 3.823501 -1.189624 3.546760 C 4.604611 0.425652 1.524767 H 5.073439 0.931105 2.387405 H 5.200575 -0.479470 1.350699 C 2.069465 -2.154066 2.711415 H 2.170241 -2.775167 3.612004 H 1.205097 -1.500780 2.889583 C 4.747364 1.304079 0.280692 H 4.065364 2.158960 0.304058 H 5.763900 1.721370 0.298924 C 1.833947 -3.057571 1.527438 C 1.915481 -4.450904 1.660313 C 1.454980 -3.261684 -0.743224 C 1.769552 -5.258411 0.533543 H 2.102952 -4.891985 2.640974 C 1.528803 -4.651469 -0.699517 H 1.246615 -2.758956 -1.689670 H 1.839717 -6.345170 0.617831 H 1.395626 -5.238033 -1.609320 C 4.573897 0.552294 -1.010980 C 5.632740 0.497211 -1.927654 C 5.495110 -0.218282 -3.114589 H 6.563509 1.019344 -1.700189 C 3.281282 -0.771308 -2.401100 C 4.287570 -0.871840 -3.356243 H 6.315484 -0.266321 -3.833951 H 2.323259 -1.254461 -2.576825 H 4.120448 -1.449388 -4.266608 N 3.404557 -0.080295 -1.255988 N 1.616206 -2.481196 0.331784 Cu -1.789248 -0.052189 -0.177993 N -3.257851 0.022810 -1.865988 C -2.603782 0.908546 -2.869617 C -3.475219 -1.313105 -2.488237 C -4.609177 0.528674 -1.490552 H -1.567515 0.576563 -2.991449 H -3.094502 0.738396 -3.847770 C -2.647878 2.420619 -2.655418 H -4.168331 -1.865402 -1.840741 H -3.995332 -1.162597 -3.453165 C -2.240983 -2.195681 -2.712231 H -5.052760 1.056560 -2.352827 H -5.251641 -0.343682 -1.316068 C -4.713477 1.413368 -0.246986 H -2.150489 2.859317 -3.536349 H -3.691080 2.769156 -2.740247 C -2.077916 3.083950 -1.419463 H -2.436444 -2.833292 -3.585322 H -1.361214 -1.590540 -2.966629 C -1.959678 -3.077316 -1.522894 H -4.018445 2.257001 -0.286133 H -5.723586 1.846678 -0.251300 C -4.531653 0.665224 1.046460 C -2.057589 4.490025 -1.390031 N -1.718689 2.363307 -0.347590 C -2.076234 -4.472086 -1.613028 N -1.665003 -2.473663 -0.358850 C -5.568924 0.642506 1.989075 N -3.373831 0.005031 1.268853 C -1.708709 5.149958 -0.217223 H -2.346616 5.052727 -2.280226 C -1.386039 3.004618 0.784555 C -1.894413 -5.250840 -0.471344 H -2.322154 -4.935714 -2.570113 C -1.474275 -3.227311 0.729461 C -5.419632 -0.069722 3.176523 H -6.491621 1.186842 1.781629 C -3.239935 -0.686003 2.413352 C -1.378332 4.388638 0.907067 H -1.705827 6.241429 -0.175079 H -1.131835 2.381922 1.643362 C -1.585288 -4.615187 0.732096 H -1.993242 -6.337566 -0.520460 H -1.208493 -2.701216 1.649078 C -4.224792 -0.755888 3.392438 H -6.222640 -0.092165 3.916426 H -2.296903 -1.207228 2.562327 H -1.116402 4.855796 1.857009 H -1.426774 -5.179152 1.652029 H -4.053135 -1.335708 4.300478 N -0.211434 -0.074759 1.189932 N 0.181572 -0.051038 -1.169257 O 0.331911 -0.320096 -2.299134 O -0.393731 0.225839 2.306004 10_tepa_Cu(ONNO)Cu_singlet 104 tepa_CuNOdimmer, electronic energy = -5606.20275272 a.u C -2.947679 -2.878864 0.583472 H -2.912655 -1.821659 0.286830 H -3.983368 -3.232741 0.407504 C -2.713742 -2.970842 2.086955 H -3.550614 -2.426357 2.553777 H -2.844350 -4.009419 2.433463 C -1.440803 -2.432043 2.703344 C -1.385490 -2.325787 4.104348 C 0.746316 -1.640408 2.553079 C -0.225787 -1.879388 4.725683 H -2.260012 -2.608692 4.693827 C 0.866062 -1.521904 3.929615 H 1.559522 -1.350681 1.886157 H -0.173764 -1.806865 5.814319 H 1.795623 -1.153488 4.364977 N -2.030437 -3.629605 -0.305842 N -0.375456 -2.098134 1.955656 Cu -0.171151 -2.437650 -0.072824 C -2.519982 -3.504169 -1.696151 H -2.031498 -4.281506 -2.299313 H -3.606268 -3.715812 -1.726104 C -1.906752 -5.059509 0.053100 H -2.878408 -5.440167 0.421840 H -1.694304 -5.617340 -0.869032 C -2.256659 -2.142464 -2.354345 H -2.976833 -2.016686 -3.174441 H -2.441330 -1.317147 -1.649902 C -0.817616 -5.422511 1.073005 H -0.914207 -4.819723 1.985559 H -1.008528 -6.461201 1.378892 C -0.868834 -2.019655 -2.921296 C -0.670054 -1.817131 -4.292405 C 1.432715 -2.040022 -2.573825 C 0.622424 -1.723149 -4.803148 H -1.536847 -1.737462 -4.950026 C 1.698638 -1.834765 -3.923714 H 2.245800 -2.118858 -1.857730 H 0.786513 -1.568838 -5.871950 H 2.731329 -1.769397 -4.269323 C 0.617379 -5.329889 0.613093 C 1.432715 -6.469515 0.584164 C 2.786955 -6.346094 0.275191 H 1.005606 -7.445320 0.822099 C 2.430401 -3.993901 0.045915 C 3.305917 -5.075585 0.019608 H 3.431585 -7.227524 0.253337 H 2.792688 -2.976726 -0.127980 H 4.365205 -4.923093 -0.192856 N 1.121299 -4.117692 0.307468 N 0.184939 -2.137579 -2.083117 Cu 0.171151 2.437650 -0.072824 N 2.030437 3.629605 -0.305842 C 2.947679 2.878864 0.583472 C 2.519982 3.504169 -1.696151 C 1.906752 5.059509 0.053100 H 2.912655 1.821659 0.286830 H 3.983368 3.232741 0.407504 C 2.713742 2.970842 2.086955 H 2.031498 4.281506 -2.299313 H 3.606268 3.715812 -1.726104 C 2.256659 2.142464 -2.354345 H 2.878408 5.440167 0.421840 H 1.694304 5.617340 -0.869032 C 0.817616 5.422511 1.073005 H 3.550614 2.426357 2.553777 H 2.844350 4.009419 2.433463 C 1.440803 2.432043 2.703344 H 2.976833 2.016686 -3.174441 H 2.441330 1.317147 -1.649902 C 0.868834 2.019655 -2.921296 H 0.914207 4.819723 1.985559 H 1.008528 6.461201 1.378892 C -0.617379 5.329889 0.613093 C 1.385490 2.325787 4.104348 N 0.375456 2.098134 1.955656 C 0.670054 1.817131 -4.292405 N -0.184939 2.137579 -2.083117 C -1.432715 6.469515 0.584164 N -1.121299 4.117692 0.307468 C 0.225787 1.879388 4.725683 H 2.260012 2.608692 4.693827 C -0.746316 1.640408 2.553079 C -0.622424 1.723149 -4.803148 H 1.536847 1.737462 -4.950026 C -1.432715 2.040022 -2.573825 C -2.786955 6.346094 0.275191 H -1.005606 7.445320 0.822099 C -2.430401 3.993901 0.045915 C -0.866062 1.521904 3.929615 H 0.173764 1.806865 5.814319 H -1.559522 1.350681 1.886157 C -1.698638 1.834765 -3.923714 H -0.786513 1.568838 -5.871950 H -2.245800 2.118858 -1.857730 C -3.305917 5.075585 0.019608 H -3.431585 7.227524 0.253337 H -2.792688 2.976726 -0.127980 H -1.795623 1.153488 4.364977 H -2.731329 1.769397 -4.269323 H -4.365205 4.923093 -0.192856 O -1.672306 0.257849 -0.126892 O 1.672306 -0.257849 -0.126892 N -0.553775 -0.303699 -0.145741 N 0.553775 0.303699 -0.145741 11_tepa_Cu(ONNO)Cu_triplet 104 tepa_CuNOdimmer_triplet, electronic energy = -5606.22329984 a.u C -2.877071 -2.757668 0.805621 H -2.786967 -1.704414 0.505212 H -3.929151 -3.057132 0.646466 C -2.607392 -2.871219 2.295675 H -3.408482 -2.301612 2.793598 H -2.756059 -3.907672 2.641378 C -1.287903 -2.366985 2.823754 C -1.148186 -2.181111 4.208087 C 0.915519 -1.725387 2.488469 C 0.070142 -1.761599 4.729120 H -1.999700 -2.377142 4.862862 C 1.126135 -1.524906 3.846486 H 1.695734 -1.541223 1.749465 H 0.194901 -1.621674 5.805173 H 2.102736 -1.193535 4.201772 N -2.028208 -3.555433 -0.125089 N -0.263767 -2.141051 1.985202 Cu -0.185484 -2.523916 -0.162784 C -2.681235 -3.496763 -1.464164 H -2.221035 -4.268710 -2.094484 H -3.743666 -3.773298 -1.342723 C -1.914580 -4.990730 0.263887 H -2.889341 -5.325917 0.661850 H -1.749188 -5.560606 -0.660011 C -2.572944 -2.151078 -2.189726 H -3.412080 -2.063584 -2.893258 H -2.654060 -1.301895 -1.492498 C -0.809559 -5.385505 1.252544 H -0.822826 -4.747384 2.145749 H -1.059290 -6.396823 1.604321 C -1.279150 -2.052970 -2.945031 C -1.231072 -1.725810 -4.304230 C 1.024506 -2.348484 -2.895297 C -0.004513 -1.725819 -4.965381 H -2.154927 -1.488601 -4.834129 C 1.148186 -2.049498 -4.248171 H 1.898524 -2.581975 -2.290770 H 0.050151 -1.487369 -6.029821 H 2.129359 -2.074506 -4.724321 C 0.603602 -5.408995 0.719070 C 1.384289 -6.569318 0.800844 C 2.716487 -6.532489 0.388344 H 0.951186 -7.489749 1.196552 C 2.399680 -4.223187 -0.150014 C 3.243301 -5.329507 -0.085157 H 3.337796 -7.428843 0.447639 H 2.765744 -3.251520 -0.492830 H 4.285810 -5.247426 -0.396589 N 1.112753 -4.266929 0.223102 N -0.159371 -2.355746 -2.264510 Cu 0.185484 2.523916 -0.162784 N 2.028208 3.555433 -0.125089 C 2.877071 2.757668 0.805621 C 2.681235 3.496763 -1.464164 C 1.914580 4.990730 0.263887 H 2.786967 1.704414 0.505212 H 3.929151 3.057132 0.646466 C 2.607392 2.871219 2.295675 H 2.221035 4.268710 -2.094484 H 3.743666 3.773298 -1.342723 C 2.572944 2.151078 -2.189726 H 2.889341 5.325917 0.661850 H 1.749188 5.560606 -0.660011 C 0.809559 5.385505 1.252544 H 3.408482 2.301612 2.793598 H 2.756059 3.907672 2.641378 C 1.287903 2.366985 2.823754 H 3.412080 2.063584 -2.893258 H 2.654060 1.301895 -1.492498 C 1.279150 2.052970 -2.945031 H 0.822826 4.747384 2.145749 H 1.059290 6.396823 1.604321 C -0.603602 5.408995 0.719070 C 1.148186 2.181111 4.208087 N 0.263767 2.141051 1.985202 C 1.231072 1.725810 -4.304230 N 0.159371 2.355746 -2.264510 C -1.384289 6.569318 0.800844 N -1.112753 4.266929 0.223102 C -0.070142 1.761599 4.729120 H 1.999700 2.377142 4.862862 C -0.915519 1.725387 2.488469 C 0.004513 1.725819 -4.965381 H 2.154927 1.488601 -4.834129 C -1.024506 2.348484 -2.895297 C -2.716487 6.532489 0.388344 H -0.951186 7.489749 1.196552 C -2.399680 4.223187 -0.150014 C -1.126135 1.524906 3.846486 H -0.194901 1.621674 5.805173 H -1.695734 1.541223 1.749465 C -1.148186 2.049498 -4.248171 H -0.050151 1.487369 -6.029821 H -1.898524 2.581975 -2.290770 C -3.243301 5.329507 -0.085157 H -3.337796 7.428843 0.447639 H -2.765744 3.251520 -0.492830 H -2.102736 1.193535 4.201772 H -2.129359 2.074506 -4.724321 H -4.285810 5.247426 -0.396589 O -1.240679 1.136993 -0.277471 O 1.240679 -1.136993 -0.277471 N -0.627937 -0.036505 -0.292771 N 0.627937 0.036505 -0.292771 12_tepa_Cu(O)Cu_singlet 101 tepa_CuOdimmer, electronic energy = -5421.65695556 a.u C -1.423577 -1.145086 2.567868 H -0.464061 -0.829297 2.136952 H -1.314071 -1.192911 3.670554 C -1.709139 -2.568714 2.104713 H -0.935862 -3.197626 2.572185 H -2.653232 -2.935634 2.540990 C -1.713996 -2.914644 0.632209 C -1.677588 -4.274498 0.277756 C -1.857194 -2.331957 -1.613220 C -1.740781 -4.652829 -1.057617 H -1.608685 -5.026679 1.065677 C -1.830652 -3.655026 -2.033043 H -1.936970 -1.520482 -2.339343 H -1.724500 -5.708492 -1.337372 H -1.891937 -3.895687 -3.095567 N -2.406188 -0.094555 2.228625 N -1.805017 -1.972529 -0.319063 Cu -1.870954 0.077956 -0.018583 C -2.016581 1.148433 2.923166 H -2.893786 1.808287 2.966462 H -1.743536 0.921181 3.972361 C -3.799334 -0.448800 2.548561 H -3.844087 -1.043738 3.481598 H -4.342674 0.482306 2.759864 C -0.862079 1.907916 2.253749 H -0.373947 2.540816 3.007425 H -0.126674 1.200054 1.842992 C -4.574591 -1.196534 1.456698 H -4.042529 -2.104727 1.145929 H -5.511867 -1.542152 1.915674 C -1.326301 2.772952 1.120279 C -1.321496 4.170020 1.229812 C -2.195830 2.932062 -1.025645 C -1.770456 4.956158 0.172536 H -0.962084 4.629256 2.151632 C -2.207449 4.322226 -0.990627 H -2.530549 2.410338 -1.920238 H -1.773221 6.045500 0.251383 H -2.557804 4.887120 -1.855716 C -4.930440 -0.430212 0.207066 C -6.277552 -0.242744 -0.136567 C -6.614737 0.333447 -1.359373 H -7.056997 -0.572286 0.552480 C -4.276756 0.502587 -1.812705 C -5.588198 0.693335 -2.233921 H -7.661693 0.477883 -1.634740 H -3.447762 0.758535 -2.477101 H -5.795159 1.110601 -3.220518 N -3.946974 -0.011296 -0.617003 N -1.784359 2.172269 0.000961 Cu 1.870919 0.077938 0.018556 N 2.406247 -0.094625 -2.228633 C 1.423659 -1.145158 -2.567925 C 2.016709 1.148364 -2.923207 C 3.799409 -0.448880 -2.548498 H 0.464117 -0.829363 -2.137077 H 1.314238 -1.193008 -3.670619 C 1.709195 -2.568774 -2.104717 H 2.893931 1.808199 -2.966437 H 1.743737 0.921115 -3.972423 C 0.862184 1.907878 -2.253872 H 3.844199 -1.043855 -3.481509 H 4.342755 0.482219 -2.759818 C 4.574622 -1.196566 -1.456571 H 0.935953 -3.197707 -2.572219 H 2.653319 -2.935697 -2.540927 C 1.713962 -2.914670 -0.632203 H 0.374118 2.540779 -3.007589 H 0.126741 1.200031 -1.843159 C 1.326344 2.772922 -1.120378 H 4.042538 -2.104735 -1.145773 H 5.511910 -1.542222 -1.915496 C 4.930446 -0.430184 -0.206967 C 1.677556 -4.274515 -0.277720 N 1.805014 -1.972538 0.319050 C 1.321528 4.169991 -1.229905 N 1.784326 2.172241 -0.001030 C 6.277553 -0.242689 0.136669 N 3.946969 -0.011255 0.617085 C 1.740753 -4.652814 1.057663 H 1.608660 -5.026713 -1.065625 C 1.857206 -2.331932 1.613215 C 1.770388 4.956130 -0.172588 H 0.962179 4.629225 -2.151750 C 2.195689 2.932034 1.025620 C 6.614726 0.333558 1.359452 H 7.057006 -0.572252 -0.552360 C 4.276741 0.502681 1.812768 C 1.830650 -3.654992 2.033066 H 1.724471 -5.708472 1.337440 H 1.936997 -1.520440 2.339318 C 2.207287 4.322199 0.990612 H 1.773139 6.045472 -0.251428 H 2.530323 2.410312 1.920245 C 5.588178 0.693470 2.233979 H 7.661678 0.478021 1.634816 H 3.447744 0.758639 2.477154 H 1.891946 -3.895629 3.095594 H 2.557556 4.887093 1.855735 H 5.795128 1.110779 3.220560 O -0.000022 0.028033 -0.000064 13_tepa_Cu(O)Cu_triplet 101 tepa_CuOdimmer_triplet, electronic energy = -5421.68873824 a.u C -1.509631 -2.230796 2.529139 H -0.612567 -1.640208 2.743559 H -1.805913 -2.712383 3.482954 C -1.137028 -3.368490 1.586588 H -0.398698 -3.976598 2.130834 H -1.999505 -4.045036 1.457150 C -0.568762 -3.108713 0.211406 C 0.158167 -4.144911 -0.402569 C -0.443144 -1.857076 -1.742585 C 0.554958 -4.029355 -1.728595 H 0.379685 -5.049262 0.166449 C 0.228451 -2.861695 -2.425604 H -0.700551 -0.919429 -2.237754 H 1.095717 -4.841957 -2.218828 H 0.483085 -2.736730 -3.479166 N -2.560529 -1.274130 2.134900 N -0.830877 -1.975969 -0.460636 Cu -1.633560 -0.198335 0.313487 C -2.695716 -0.309747 3.254161 H -3.708493 0.113141 3.225892 H -2.611254 -0.846094 4.217478 C -3.858575 -1.906774 1.833039 H -4.049762 -2.739012 2.538655 H -4.642782 -1.160797 2.021071 C -1.678876 0.843768 3.210280 H -1.502614 1.214364 4.229139 H -0.716726 0.505594 2.794706 C -4.054913 -2.435393 0.403571 H -3.218216 -3.080424 0.104105 H -4.938191 -3.089241 0.428519 C -2.203492 1.960851 2.355659 C -2.462893 3.230595 2.885878 C -3.153773 2.579741 0.335158 C -3.087426 4.196683 2.097983 H -2.194439 3.444204 3.921837 C -3.461645 3.856776 0.797381 H -3.427742 2.285724 -0.677496 H -3.300012 5.189541 2.500567 H -3.985034 4.562355 0.150104 C -4.263981 -1.426220 -0.698993 C -5.412688 -1.485801 -1.502270 C -5.542118 -0.636599 -2.599302 H -6.193283 -2.212315 -1.270544 C -3.411025 0.280913 -2.028679 C -4.507330 0.257440 -2.883557 H -6.431376 -0.681733 -3.231824 H -2.580783 0.969561 -2.209627 H -4.548191 0.924930 -3.745583 N -3.299067 -0.520844 -0.955612 N -2.520138 1.662008 1.077782 Cu 1.620082 0.354551 -0.398880 N 3.351894 0.168819 -1.767334 C 3.448334 -1.281256 -2.088588 C 3.103675 0.874931 -3.052146 C 4.633505 0.712560 -1.229546 H 2.444639 -1.624122 -2.363048 H 4.084871 -1.394709 -2.986606 C 4.003243 -2.226398 -1.038832 H 3.197124 1.953264 -2.866410 H 3.905761 0.601283 -3.762318 C 1.739829 0.612172 -3.699715 H 5.471165 0.209051 -1.745693 H 4.685599 1.768089 -1.528017 C 4.867319 0.657064 0.283231 H 4.057771 -3.218918 -1.514610 H 5.052903 -1.975798 -0.810435 C 3.263429 -2.365931 0.265410 H 1.827966 0.773206 -4.782515 H 1.434569 -0.436634 -3.572014 C 0.700865 1.542366 -3.145487 H 4.660518 -0.341326 0.689260 H 5.941377 0.830876 0.441532 C 4.096149 1.672223 1.089459 C 3.609542 -3.422337 1.122952 N 2.351770 -1.448618 0.625335 C -0.027013 2.404222 -3.974083 N 0.567316 1.579925 -1.805722 C 4.751277 2.553744 1.959172 N 2.757503 1.680005 0.972285 C 3.041721 -3.496998 2.390643 H 4.341830 -4.162482 0.794148 C 1.811511 -1.511519 1.856057 C -0.868057 3.357844 -3.401231 H 0.094165 2.342493 -5.056890 C -0.244522 2.495195 -1.250751 C 4.000285 3.443826 2.727003 H 5.839955 2.534745 2.035321 C 2.031725 2.518618 1.725300 C 2.132828 -2.506366 2.771826 H 3.315055 -4.303914 3.074441 H 1.083641 -0.717105 2.041419 C -0.964147 3.414826 -2.010238 H -1.423405 4.056200 -4.031508 H -0.319710 2.435077 -0.166082 C 2.608889 3.421846 2.614652 H 4.495526 4.139127 3.408470 H 0.949201 2.418608 1.614705 H 1.680707 -2.502479 3.765244 H -1.586538 4.158252 -1.512417 H 1.980593 4.089409 3.206591 O 0.085557 0.450748 0.736946 14_tepa_Cu(ONO) 53 tepa_Cunitrite_PCM, electronic energy = -2878.32638141 a.u C -0.676811 -2.003740 1.854772 H -0.177276 -2.668397 1.136948 H -0.559178 -2.454650 2.858089 C -2.165079 -1.982594 1.550437 H -2.522639 -3.012213 1.708151 H -2.705337 -1.385152 2.304550 C -2.622421 -1.543215 0.181377 C -3.929338 -1.859697 -0.217745 C -2.283190 -0.368530 -1.793890 C -4.411838 -1.403907 -1.439481 H -4.557146 -2.462039 0.441588 C -3.569629 -0.633299 -2.243840 H -1.581996 0.199548 -2.403489 H -5.427183 -1.646018 -1.760771 H -3.895476 -0.248959 -3.211291 N 0.053958 -0.706751 1.842514 N -1.815987 -0.815482 -0.610604 Cu 0.184452 -0.255778 -0.241052 C 1.410369 -0.955233 2.401817 H 1.865278 0.020274 2.619331 H 1.298187 -1.481174 3.367576 C -0.601605 0.346227 2.663675 H -1.047357 -0.124899 3.558822 H 0.191833 1.010288 3.031782 C 2.359369 -1.739827 1.492568 H 3.124435 -2.220605 2.117176 H 1.838370 -2.549514 0.957872 C -1.660966 1.226139 1.986093 H -2.412017 0.617457 1.466611 H -2.198362 1.740036 2.796116 C 3.033514 -0.845324 0.492744 C 4.420970 -0.853327 0.314181 C 2.809076 0.842708 -1.088305 C 5.003273 0.024036 -0.598030 H 5.032232 -1.548360 0.891950 C 4.179889 0.898157 -1.309647 H 2.130370 1.480915 -1.650140 H 6.084662 0.026702 -0.750827 H 4.585929 1.603843 -2.035451 C -1.161128 2.275117 1.020059 C -1.436294 3.632118 1.236628 C -1.053397 4.574914 0.282740 H -1.960547 3.941169 2.142751 C -0.160168 2.773687 -1.011439 C -0.413789 4.136784 -0.877524 H -1.264711 5.635287 0.437518 H 0.320709 2.383293 -1.912447 H -0.118653 4.831741 -1.665203 N -0.503830 1.870623 -0.082857 N 2.250326 -0.002721 -0.207169 O 0.517696 -0.531782 -2.250809 O 0.806426 -2.417961 -1.346023 N 0.813955 -1.762846 -2.379767