46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 1. C 51.500000 37.930000 51.776000 N 52.177000 37.748000 52.956000 H 53.190000 37.714000 53.060000 C 51.273000 37.643000 53.946000 H 51.534000 37.511000 54.988000 N 50.011000 37.753000 53.477000 C 50.170000 37.949000 52.091000 H 49.384000 38.114000 51.372000 C 47.331000 38.481000 48.490000 H 48.254000 39.064000 48.501000 H 46.590000 39.042000 47.922000 C 46.824000 38.313000 49.925000 O 47.277000 39.065000 50.818000 O 46.048000 37.375000 50.213000 C 48.070000 33.428000 52.543000 N 47.943000 33.047000 53.856000 H 47.409000 32.258000 54.220000 C 48.518000 33.985000 54.618000 H 48.526000 33.964000 55.700000 N 48.973000 35.003000 53.864000 C 48.736000 34.621000 52.536000 H 48.975000 35.199000 51.654000 C 49.607000 35.795000 57.944000 N 48.463000 36.469000 58.306000 H 47.999000 36.451000 59.210000 C 48.039000 37.164000 57.241000 H 47.152000 37.786000 57.243000 N 48.838000 36.957000 56.171000 C 49.855000 36.112000 56.634000 H 50.692000 35.760000 56.048000 Zn 48.161000 36.831000 54.192000 C 45.462000 39.204000 53.968000 H 45.444000 38.794000 52.960000 H 44.738000 38.789000 54.666000 S 47.171000 39.103000 54.707000 C 46.041000 40.482000 54.199000 H 45.723000 41.038000 55.079000 C 46.639000 41.273000 53.053000 H 47.299000 40.640000 52.453000 H 45.846000 41.643000 52.404000 S 47.551000 42.694000 53.592000 O 47.906000 42.539000 54.979000 O 46.798000 43.856000 53.210000 O 46.499000 36.087000 54.876000 H 45.711000 35.744000 54.362000 H 46.307000 35.606000 55.727000 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 2. C 51.505764 37.928690 51.786603 N 52.198882 37.748175 52.982511 H 53.202696 37.714142 53.082220 C 51.289010 37.642829 54.003312 H 51.547671 37.514754 55.055363 N 50.018881 37.764016 53.505281 C 50.158903 37.949406 52.111062 H 49.364088 38.111793 51.382044 C 47.334809 38.466159 48.486899 H 48.261573 39.048875 48.489834 H 46.598570 39.024762 47.904468 C 46.816667 38.306009 49.922897 O 47.268765 39.068117 50.818219 O 46.031780 37.375681 50.226162 C 48.054265 33.427073 52.533969 N 47.926817 33.015730 53.859408 H 47.406775 32.223884 54.210549 C 48.495441 33.963686 54.662444 H 48.514181 33.932977 55.752141 N 48.963443 34.999028 53.891984 C 48.719063 34.643929 52.546656 H 48.969108 35.254765 51.679499 C 49.597123 35.813233 58.008497 N 48.436263 36.495758 58.377469 H 47.974099 36.479029 59.271314 C 47.994825 37.204035 57.289809 H 47.104016 37.835674 57.272995 N 48.824650 36.979962 56.223257 C 49.845599 36.139186 56.689877 H 50.683538 35.798090 56.085847 Zn 48.174070 36.857165 54.240820 C 45.451967 39.216596 53.958220 H 45.429665 38.802296 52.944662 H 44.702529 38.811712 54.642895 S 47.172854 39.126319 54.727508 C 46.039585 40.524478 54.184285 H 45.707424 41.099286 55.060976 C 46.634962 41.307364 53.046544 H 47.294195 40.655503 52.441319 H 45.830860 41.661959 52.382363 S 47.560824 42.747760 53.589837 O 47.910846 42.606063 54.986086 O 46.807249 43.910799 53.197525 O 46.444835 36.110402 54.888260 H 45.683441 35.786615 54.344503 H 46.255951 35.630313 55.728606 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 3. C 51.497411 37.911392 51.791738 N 52.211141 37.734146 52.979804 H 53.205077 37.712379 53.074357 C 51.313757 37.607153 54.022358 H 51.579209 37.481425 55.080101 N 50.045818 37.739174 53.518088 C 50.150741 37.917393 52.132641 H 49.339913 38.082405 51.400105 C 47.332672 38.447876 48.496123 H 48.263288 39.029800 48.483652 H 46.598888 39.006194 47.905027 C 46.816350 38.289155 49.930556 O 47.272306 39.057254 50.825710 O 46.016257 37.378841 50.253061 C 48.017402 33.438746 52.498213 N 47.916866 32.985067 53.816271 H 47.437291 32.179238 54.160034 C 48.452497 33.937825 54.651796 H 48.513918 33.883847 55.744719 N 48.926885 34.979011 53.884049 C 48.643341 34.677351 52.540592 H 48.893379 35.340565 51.702922 C 49.616358 35.806995 58.085583 N 48.449916 36.491266 58.459746 H 47.988556 36.480517 59.341242 C 47.983244 37.194676 57.360151 H 47.086603 37.838343 57.324741 N 48.838836 36.965379 56.311224 C 49.858497 36.139103 56.768546 H 50.689136 35.822892 56.130940 Zn 48.230232 36.883445 54.330277 C 45.481245 39.201101 53.953459 H 45.443422 38.793600 52.929931 H 44.679423 38.831353 54.601217 S 47.199324 39.116049 54.771988 C 46.065327 40.534251 54.165606 H 45.701206 41.129763 55.027495 C 46.647622 41.311953 53.040499 H 47.294738 40.643212 52.423223 H 45.827106 41.629588 52.361738 S 47.586624 42.777875 53.582099 O 47.921531 42.642924 54.992539 O 46.811956 43.931705 53.183934 O 46.396283 36.105763 54.899930 H 45.677735 35.811352 54.309627 H 46.234657 35.604113 55.719113 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 4. C 51.482331 37.900997 51.791629 N 52.218079 37.731400 52.967942 H 53.208916 37.725214 53.058097 C 51.339766 37.569810 54.031868 H 51.617343 37.436333 55.087899 N 50.066795 37.695928 53.535536 C 50.134803 37.879279 52.155308 H 49.303925 38.046712 51.432737 C 47.333131 38.433054 48.511388 H 48.263615 39.017113 48.478056 H 46.593805 38.992148 47.924884 C 46.835162 38.274249 49.946926 O 47.301729 39.047361 50.838096 O 46.011660 37.393704 50.286617 C 47.922751 33.470944 52.436413 N 47.858338 32.979487 53.747679 H 47.426120 32.153132 54.091215 C 48.346612 33.938064 54.614899 H 48.463770 33.855661 55.702973 N 48.813218 34.985002 53.850077 C 48.491631 34.736946 52.509156 H 48.724926 35.456954 51.709795 C 49.658025 35.778897 58.210436 N 48.486649 36.461131 58.581210 H 48.023515 36.464360 59.456633 C 47.983112 37.135399 57.469880 H 47.084190 37.788170 57.416243 N 48.858347 36.913593 56.437590 C 49.882193 36.089285 56.877410 H 50.693654 35.797648 56.199872 Zn 48.317277 36.923337 54.466631 C 45.554445 39.160255 53.936374 H 45.503475 38.770479 52.901597 H 44.677648 38.849781 54.513222 S 47.224249 39.081732 54.838222 C 46.111015 40.514011 54.128809 H 45.701256 41.121433 54.966219 C 46.684329 41.292619 53.014482 H 47.305389 40.612407 52.375404 H 45.852418 41.569165 52.325860 S 47.617411 42.786899 53.550986 O 47.933799 42.655528 54.978347 O 46.812272 43.925677 53.147993 O 46.321620 36.142031 54.938571 H 45.652400 35.875701 54.301598 H 46.209156 35.593685 55.725755 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 5. C 51.466387 37.907900 51.780097 N 52.220878 37.744747 52.942611 H 53.213472 37.748972 53.026452 C 51.362060 37.559018 54.018569 H 51.654649 37.416492 55.068304 N 50.081410 37.660041 53.538502 C 50.123751 37.859413 52.161473 H 49.273084 38.027683 51.458726 C 47.340870 38.436687 48.515996 H 48.271661 39.019549 48.464804 H 46.592586 39.000137 47.943873 C 46.865888 38.278893 49.958579 O 47.352027 39.046229 50.847845 O 46.024176 37.419905 50.306110 C 47.817200 33.515200 52.388718 N 47.760521 33.014314 53.697410 H 47.341559 32.182185 54.046700 C 48.228430 33.976901 54.573846 H 48.369379 33.882760 55.657493 N 48.672876 35.034515 53.814908 C 48.357001 34.793123 52.473181 H 48.571842 35.536974 51.691024 C 49.696065 35.747090 58.316796 N 48.530626 36.431168 58.691931 H 48.069662 36.443013 59.569514 C 48.003601 37.084846 57.578876 H 47.105482 37.739456 57.517768 N 48.874344 36.863311 56.548129 C 49.901138 36.036469 56.975512 H 50.696279 35.750928 56.278793 Zn 48.405003 36.959877 54.584514 C 45.622526 39.113803 53.900233 H 45.585047 38.728835 52.859638 H 44.692362 38.831895 54.408027 S 47.222872 39.059826 54.885080 C 46.141660 40.486858 54.076858 H 45.701424 41.099819 54.895201 C 46.719552 41.261903 52.968271 H 47.318063 40.573544 52.308481 H 45.880150 41.523967 52.279663 S 47.633885 42.770453 53.506584 O 47.947904 42.637643 54.943295 O 46.806833 43.900238 53.108499 O 46.242903 36.204410 54.973665 H 45.614886 35.931904 54.305736 H 46.174907 35.599906 55.722353 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 6. C 51.450121 37.920567 51.764743 N 52.221499 37.758271 52.914199 H 53.217194 37.769914 52.990714 C 51.381539 37.545269 53.995509 H 51.690609 37.387139 55.036006 N 50.092323 37.618614 53.535322 C 50.114800 37.844478 52.160849 H 49.240884 38.011307 51.486935 C 47.357651 38.453736 48.526027 H 48.291065 39.029201 48.458899 H 46.600531 39.026817 47.976507 C 46.912083 38.297216 49.978845 O 47.432683 39.040184 50.870988 O 46.053582 37.457058 50.328602 C 47.704300 33.572121 52.353497 N 47.644856 33.079942 53.662568 H 47.229493 32.246149 54.021114 C 48.080984 34.059753 54.534138 H 48.214720 33.968648 55.617913 N 48.494856 35.128647 53.780116 C 48.213310 34.860867 52.437242 H 48.402205 35.606501 51.653250 C 49.727273 35.695202 58.415730 N 48.572663 36.385590 58.801869 H 48.119573 36.404675 59.686171 C 48.032692 37.029360 57.693909 H 47.139350 37.681534 57.634494 N 48.877651 36.797553 56.648913 C 49.908058 35.963259 57.065945 H 50.688867 35.667305 56.361401 Zn 48.495483 36.986322 54.693913 C 45.686216 39.041228 53.838523 H 45.696986 38.644507 52.800015 H 44.717068 38.761704 54.275318 S 47.197468 39.031806 54.914968 C 46.156986 40.429705 54.000161 H 45.684481 41.045239 54.796399 C 46.754123 41.193573 52.894857 H 47.333553 40.493733 52.216375 H 45.912367 41.459701 52.209639 S 47.635752 42.711112 53.440849 O 47.960730 42.583072 54.882836 O 46.784595 43.830398 53.053834 O 46.133940 36.290438 55.018221 H 45.547015 35.975556 54.329681 H 46.121354 35.623214 55.719636 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 7. C 51.435428 37.931638 51.754853 N 52.216399 37.754268 52.896103 H 53.214014 37.760515 52.965590 C 51.386624 37.520944 53.977117 H 51.702947 37.336145 55.010299 N 50.093179 37.589800 53.528641 C 50.105321 37.844248 52.158468 H 49.210448 38.004502 51.508568 C 47.380485 38.474553 48.546649 H 48.319297 39.037889 48.465775 H 46.618918 39.058575 48.017286 C 46.962127 38.320294 50.009148 O 47.524414 39.028850 50.907065 O 46.089053 37.496715 50.361465 C 47.637721 33.611248 52.337148 N 47.580332 33.129888 53.647906 H 47.170153 32.293753 54.012701 C 47.988290 34.128535 54.509870 H 48.097510 34.048005 55.597092 N 48.354736 35.212547 53.754372 C 48.112425 34.913802 52.412059 H 48.267324 35.651977 51.615427 C 49.733492 35.646502 58.465921 N 48.589341 36.343989 58.865005 H 48.147726 36.367615 59.756296 C 48.043684 36.987114 57.765039 H 47.153326 37.633961 57.712925 N 48.859019 36.740563 56.702507 C 49.895493 35.906652 57.113592 H 50.670250 35.598615 56.408871 Zn 48.546719 36.991554 54.751249 C 45.719710 38.949419 53.751475 H 45.806030 38.527668 52.727513 H 44.734035 38.652302 54.140222 S 47.160154 38.995590 54.904697 C 46.152729 40.346520 53.900377 H 45.646095 40.968502 54.668713 C 46.779733 41.089721 52.794847 H 47.354173 40.371460 52.108296 H 45.946148 41.365859 52.104958 S 47.621711 42.617472 53.348014 O 47.957636 42.507001 54.792745 O 46.746857 43.722040 52.965112 O 46.022499 36.344711 55.066252 H 45.461831 35.966418 54.380192 H 46.068680 35.648534 55.744921 46 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 8. C 51.392442 37.931631 51.780565 N 52.179632 37.740602 52.917408 H 53.177896 37.743866 52.980045 C 51.354918 37.494994 53.997770 H 51.673309 37.292524 55.027281 N 50.059300 37.568115 53.554466 C 50.064195 37.841163 52.187166 H 49.151153 37.988542 51.550153 C 47.372401 38.474348 48.604605 H 48.315903 39.027191 48.512266 H 46.607205 39.069010 48.094430 C 46.981673 38.312910 50.072192 O 47.603577 38.973696 50.972786 O 46.090615 37.513485 50.431715 C 47.597719 33.602910 52.363453 N 47.555659 33.122644 53.673394 H 47.163358 32.276812 54.036845 C 47.930438 34.137198 54.531452 H 48.012387 34.063351 55.621798 N 48.240258 35.238048 53.774268 C 48.029809 34.921289 52.433610 H 48.144431 35.655908 51.627321 C 49.716138 35.588405 58.501327 N 48.575607 36.284862 58.916576 H 48.147193 36.304905 59.814418 C 48.021261 36.934609 57.827449 H 47.127205 37.573424 57.791924 N 48.813933 36.682709 56.747953 C 49.859940 35.851806 57.147703 H 50.630226 35.535351 56.440967 Zn 48.529274 36.971252 54.795812 C 45.705073 38.854015 53.707461 H 45.871940 38.396687 52.708785 H 44.719745 38.533012 54.074876 S 47.102196 38.948558 54.917305 C 46.112733 40.258455 53.859590 H 45.569648 40.880120 54.602516 C 46.769074 40.993657 52.763769 H 47.358187 40.258449 52.079623 H 45.953789 41.275641 52.056799 S 47.580206 42.525491 53.323200 O 47.928328 42.430454 54.766583 O 46.687626 43.619234 52.945018 O 45.910233 36.315331 55.164528 H 45.357472 35.873895 54.501204 H 46.014476 35.626674 55.850341